-----------------------------------------------------------------------
          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: Tuesday, 12 March 2019 03:30PM

    Process ID: 17490
    Host:       g5
    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   H4   R   N2   180.0   C1   0.0
}


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



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

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

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

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

}


set guess sad
set scf_type df 
set maxiter 500 
set basis_guess def2-svp
set 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 g5
*** at Tue Mar 12 15:30:30 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7583637234E-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:   -30.96902862066556   -3.09690e+01   2.69350e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -170.48569256933871   -1.39517e+02   2.78238e-01 
   @DF-RHF iter   2:  -290.03146256363425   -1.19546e+02   1.54367e-01 DIIS
   @DF-RHF iter   3:  -295.26263141659371   -5.23117e+00   3.18130e-02 DIIS
   @DF-RHF iter   4:  -296.68327475291881   -1.42064e+00   7.57371e-03 DIIS
   @DF-RHF iter   5:  -296.72463313610592   -4.13584e-02   1.34690e-03 DIIS
   @DF-RHF iter   6:  -296.72687586652972   -2.24273e-03   1.66896e-04 DIIS
   @DF-RHF iter   7:  -296.72693869531150   -6.28288e-05   2.53673e-05 DIIS
   @DF-RHF iter   8:  -296.72694197691760   -3.28161e-06   5.20946e-06 DIIS
   @DF-RHF iter   9:  -296.72694209414948   -1.17232e-07   6.25122e-07 DIIS
   @DF-RHF iter  10:  -296.72694209619647   -2.04699e-09   1.75357e-07 DIIS
   @DF-RHF iter  11:  -296.72694209631720   -1.20735e-10   2.89476e-08 DIIS
   @DF-RHF iter  12:  -296.72694209632198   -4.77485e-12   4.58425e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438214     2Ap    -5.286746     3Ap    -5.286546  
       1App   -5.286447     4Ap    -1.980274     5Ap    -1.980235  
       2App   -1.980148     3App   -1.979940     6Ap    -1.979926  
       7Ap    -0.584729     4App   -0.106226     8Ap    -0.105945  
       9Ap    -0.105232  

    Virtual:                                                              

      10Ap     0.189699    11Ap     0.241783    12Ap     0.295960  
       5App    0.327561    13Ap     0.338202    14Ap     0.352769  
      15Ap     0.420195    16Ap     0.447387    17Ap     0.479474  
       6App    0.514342    18Ap     0.525313    19Ap     0.586711  
       7App    0.624072    20Ap     0.632613    21Ap     0.645141  
      22Ap     0.710576    23Ap     0.724047     8App    0.727207  
      24Ap     0.781586    25Ap     0.804100     9App    0.809777  
      10App    0.833596    26Ap     0.843573    27Ap     0.858185  
      28Ap     0.877472    11App    0.889160    12App    0.895368  
      29Ap     0.907424    30Ap     0.912863    31Ap     0.969941  
      13App    0.990820    32Ap     1.048227    33Ap     1.102564  
      34Ap     1.116562    35Ap     1.188853    36Ap     1.248026  
      37Ap     1.290685    38Ap     1.356944    39Ap     1.398710  
      14App    1.617596    40Ap     1.691658    41Ap     1.760272  
      42Ap     1.835579    43Ap     1.887357    44Ap     1.910895  
      45Ap     1.967008    46Ap     1.988951    15App    2.043338  
      47Ap     2.069971    16App    2.132261    48Ap     2.186636  
      49Ap     2.213048    17App    2.228106    18App    2.247940  
      50Ap     2.276712    19App    2.277904    20App    2.354978  
      51Ap     2.364714    21App    2.400247    52Ap     2.411115  
      53Ap     2.431664    54Ap     2.492832    22App    2.510413  
      55Ap     2.515549    56Ap     2.560927    23App    2.579798  
      57Ap     2.701080    58Ap     2.749516    59Ap     2.807039  
      24App    2.809684    60Ap     2.823315    25App    2.962246  
      61Ap     2.976035    26App    2.986045    62Ap     3.058537  
      63Ap     3.089638    64Ap     3.189831    27App    3.227246  
      65Ap     3.273704    66Ap     3.323330    67Ap     3.331592  
      68Ap     3.390935    69Ap     3.466989    70Ap     3.546134  
      28App    3.548229    71Ap     3.624738    72Ap     3.704990  
      73Ap     3.998640    29App    4.023625    30App    4.073789  
      31App    4.125073    32App    4.161821    33App    4.177824  
      34App    4.265941    35App    4.344100    74Ap     4.375328  
      75Ap     4.455045    36App    4.473972    76Ap     4.479359  
      37App    4.499183    77Ap     4.567894    78Ap     4.728940  
      79Ap     4.893622    80Ap     4.994977    81Ap     5.095007  
      82Ap     5.154553    38App    5.267768    83Ap     5.300800  
      84Ap     5.527068    85Ap     5.951496    86Ap     6.279745  
      87Ap     6.357315    88Ap     6.423992    89Ap     6.477483  
      39App   19.433607    90Ap    19.478780    91Ap    19.566610  
      92Ap    19.652749    93Ap    19.768408    94Ap    26.812196  
      95Ap    26.931629    96Ap    27.090546    97Ap    56.778549  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72694209632198

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2526652095992858
    Two-Electron Energy =                 228.5257231132773086
    Total Energy =                       -296.7269420963219773


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3396265391E-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:  -296.73139356984757   -2.96731e+02   1.14623e-03 
   @DF-RHF iter   1:  -296.74241627050918   -1.10227e-02   1.56540e-04 
   @DF-RHF iter   2:  -296.74343087840481   -1.01461e-03   4.95765e-05 DIIS
   @DF-RHF iter   3:  -296.74356911180735   -1.38233e-04   1.43404e-05 DIIS
   @DF-RHF iter   4:  -296.74357379316814   -4.68136e-06   4.47168e-06 DIIS
   @DF-RHF iter   5:  -296.74357448860343   -6.95435e-07   1.00774e-06 DIIS
   @DF-RHF iter   6:  -296.74357453053267   -4.19292e-08   4.82143e-07 DIIS
   @DF-RHF iter   7:  -296.74357453956873   -9.03606e-09   6.08579e-08 DIIS
   @DF-RHF iter   8:  -296.74357453982077   -2.52044e-10   1.05964e-08 DIIS
   @DF-RHF iter   9:  -296.74357453982321   -2.44427e-12   2.62993e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464594     2Ap    -5.312779     1App   -5.312778  
       3Ap    -5.312777     4Ap    -2.006680     5Ap    -2.006679  
       2App   -2.006678     6Ap    -2.006672     3App   -2.006672  
       7Ap    -0.607664     4App   -0.126062     8Ap    -0.126037  
       9Ap    -0.126020  

    Virtual:                                                              

      10Ap     0.129901    11Ap     0.157983    12Ap     0.174478  
       5App    0.182429    13Ap     0.186777    14Ap     0.199270  
       6App    0.218948    15Ap     0.219167    16Ap     0.242406  
      17Ap     0.256907    18Ap     0.266121     7App    0.281077  
      19Ap     0.290869     8App    0.301405    20Ap     0.304748  
      21Ap     0.322168    22Ap     0.331840     9App    0.333638  
      23Ap     0.343397    10App    0.347735    24Ap     0.353375  
      11App    0.367155    25Ap     0.373573    26Ap     0.375849  
      27Ap     0.391638    12App    0.395172    28Ap     0.400048  
      29Ap     0.412563    30Ap     0.422842    13App    0.439538  
      31Ap     0.439641    14App    0.442114    32Ap     0.445566  
      15App    0.455320    33Ap     0.472064    34Ap     0.478929  
      35Ap     0.485566    16App    0.498090    36Ap     0.504480  
      17App    0.506715    37Ap     0.509974    38Ap     0.525630  
      39Ap     0.546425    18App    0.552646    19App    0.556318  
      40Ap     0.557475    41Ap     0.569674    20App    0.574827  
      42Ap     0.576976    43Ap     0.595742    21App    0.600964  
      44Ap     0.614172    45Ap     0.621372    22App    0.630619  
      46Ap     0.631672    47Ap     0.644939    48Ap     0.662362  
      23App    0.665206    49Ap     0.671490    50Ap     0.687565  
      51Ap     0.689868    52Ap     0.694951    24App    0.704928  
      53Ap     0.707559    25App    0.720390    54Ap     0.724913  
      26App    0.736399    27App    0.753549    55Ap     0.758909  
      56Ap     0.776269    28App    0.790030    29App    0.796636  
      57Ap     0.798376    58Ap     0.825612    59Ap     0.831892  
      60Ap     0.840520    30App    0.844805    61Ap     0.860475  
      62Ap     0.870826    31App    0.873719    63Ap     0.875211  
      64Ap     0.882741    65Ap     0.912025    66Ap     0.917881  
      32App    0.917975    67Ap     0.936788    33App    0.943950  
      68Ap     0.970149    69Ap     1.005970    70Ap     1.016209  
      34App    1.029836    35App    1.035519    71Ap     1.047023  
      72Ap     1.065410    73Ap     1.078165    74Ap     1.102217  
      75Ap     1.143737    76Ap     1.148176    36App    1.150132  
      77Ap     1.199165    78Ap     1.227342    79Ap     1.309802  
      80Ap     1.313288    81Ap     1.345554    37App    1.351331  
      38App    1.366399    39App    1.384752    82Ap     1.391880  
      83Ap     1.395644    40App    1.400008    84Ap     1.404451  
      85Ap     1.412974    41App    1.425775    86Ap     1.442051  
      42App    1.443756    87Ap     1.448083    88Ap     1.478374  
      43App    1.489529    89Ap     1.503574    44App    1.515785  
      90Ap     1.519560    91Ap     1.522090    45App    1.551960  
      92Ap     1.562966    93Ap     1.583250    46App    1.584138  
      94Ap     1.606346    95Ap     1.623910    96Ap     1.633159  
      47App    1.646378    48App    1.652638    97Ap     1.662476  
      98Ap     1.672944    49App    1.681114    99Ap     1.694290  
     100Ap     1.703150   101Ap     1.727911    50App    1.730059  
     102Ap     1.740850    51App    1.751135   103Ap     1.753477  
      52App    1.769595   104Ap     1.779480   105Ap     1.800634  
      53App    1.805523   106Ap     1.829862   107Ap     1.840520  
      54App    1.851733   108Ap     1.866391   109Ap     1.896621  
     110Ap     1.912557    55App    1.929933   111Ap     1.930717  
     112Ap     1.951040   113Ap     1.963538   114Ap     1.991181  
      56App    2.007510    57App    2.040528   115Ap     2.049048  
     116Ap     2.053860    58App    2.054505   117Ap     2.088807  
      59App    2.097700   118Ap     2.118703   119Ap     2.167213  
     120Ap     2.177889    60App    2.191328   121Ap     2.226860  
     122Ap     2.254099    61App    2.267890   123Ap     2.304456  
      62App    2.337229   124Ap     2.424392   125Ap     2.433854  
      63App    2.501669   126Ap     2.518273    64App    2.538728  
     127Ap     2.548388   128Ap     2.605841   129Ap     2.623532  
     130Ap     2.640844   131Ap     2.729428    65App    2.734339  
     132Ap     2.780364    66App    2.801660   133Ap     2.909421  
     134Ap     2.934247   135Ap     3.024611   136Ap     3.070815  
     137Ap     3.182504   138Ap     3.231210   139Ap     3.291091  
     140Ap     3.374124   141Ap     3.395674   142Ap     3.613079  
     143Ap     3.656779    67App    3.729666    68App    3.749575  
     144Ap     3.752947    69App    3.756669   145Ap     3.788993  
      70App    3.797459   146Ap     3.806365    71App    3.812163  
      72App    3.860002   147Ap     3.867021    73App    3.942853  
     148Ap     3.947788    74App    3.968592    75App    3.993023  
     149Ap     4.022313    76App    4.038755   150Ap     4.043297  
     151Ap     4.063666    77App    4.080480    78App    4.126216  
      79App    4.133709   152Ap     4.158080   153Ap     4.177602  
     154Ap     4.196858   155Ap     4.251518    80App    4.286811  
     156Ap     4.296701   157Ap     4.327359   158Ap     4.339398  
     159Ap     4.360729    81App    4.366064    82App    4.444581  
     160Ap     4.452777    83App    4.481503   161Ap     4.515294  
     162Ap     4.516960    84App    4.519190   163Ap     4.563303  
      85App    4.595040   164Ap     4.638971   165Ap     4.676574  
      86App    4.697840   166Ap     4.716785    87App    4.720712  
     167Ap     4.738044    88App    4.744126    89App    4.767374  
     168Ap     4.783421    90App    4.810789   169Ap     4.816862  
     170Ap     4.836197    91App    4.841957   171Ap     4.848223  
     172Ap     4.879961   173Ap     4.890162    92App    4.896099  
      93App    4.904976    94App    4.953233   174Ap     4.954064  
      95App    4.961771   175Ap     4.979308    96App    4.979715  
      97App    4.991747   176Ap     5.000561    98App    5.010503  
     177Ap     5.011215   178Ap     5.031179    99App    5.044277  
     179Ap     5.055804   180Ap     5.078140   181Ap     5.112184  
     100App    5.123974   101App    5.173471   182Ap     5.177399  
     183Ap     5.195468   102App    5.243840   184Ap     5.267105  
     185Ap     5.280957   186Ap     5.284161   187Ap     5.334529  
     103App    5.345294   188Ap     5.356255   189Ap     5.396713  
     190Ap     5.426969   191Ap     5.468215   192Ap     5.502926  
     193Ap     5.540350   104App    5.542965   194Ap     5.579407  
     195Ap     5.598810   196Ap     5.670706   197Ap     5.708484  
     198Ap     5.767517   199Ap     5.856589   200Ap     5.916099  
     201Ap     5.929746   202Ap     5.995843   105App    6.028338  
     203Ap     6.045565   106App    6.147147   204Ap     6.187560  
     205Ap     6.270496   206Ap     6.289259   107App    6.298664  
     108App    6.386520   207Ap     6.428589   109App    6.447228  
     110App    6.534194   111App    6.540457   208Ap     6.545945  
     112App    6.597564   209Ap     6.642791   113App    6.687205  
     210Ap     6.689514   114App    6.844441   211Ap     6.847478  
     212Ap     6.869933   115App    6.871391   213Ap     7.004230  
     214Ap     7.051479   116App    7.127681   215Ap     7.181916  
     216Ap     7.219801   117App    7.285560   118App    7.391476  
     217Ap     7.393557   119App    7.411900   120App    7.453037  
     121App    7.504607   122App    7.507421   218Ap     7.535640  
     123App    7.603371   124App    7.667085   219Ap     7.680216  
     220Ap     7.749069   125App    7.819241   221Ap     7.919561  
     126App    7.947125   222Ap     8.003319   223Ap     8.024772  
     224Ap     8.140133   225Ap     8.179247   226Ap     8.271269  
     227Ap     8.412370   228Ap     8.468902   229Ap     8.790805  
     230Ap     8.811488   231Ap     8.916776   232Ap     8.949488  
     233Ap     9.062425   234Ap     9.497727   235Ap     9.579111  
     236Ap     9.597612   237Ap     9.675256   238Ap     9.917415  
     239Ap     9.920078   240Ap    11.534758   241Ap    11.750231  
     242Ap    15.016472   243Ap    15.093884   244Ap    15.443299  
     127App   35.509528   245Ap    35.554612   246Ap    35.784734  
     247Ap    44.108172   248Ap    67.455246   249Ap    67.619100  
     250Ap    94.780311   251Ap    94.880770   252Ap    95.342546  
     253Ap   119.044723  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357453982321

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429596602617949
    Two-Electron Energy =                 227.8993851204385805
    Total Energy =                       -296.7435745398232143



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:   171.7439      Y:    88.8051      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -178.6139      Y:   -92.3584      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.8700      Y:    -3.5533      Z:     0.0000     Total:     7.7345

  Dipole Moment: [D]
     X:   -17.4618      Y:    -9.0315      Z:     0.0000     Total:    19.6591


*** tstop() called on g5 at Tue Mar 12 15:31:04 2019
Module time:
	user time   =      60.70 seconds =       1.01 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =      60.70 seconds =       1.01 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:31:04 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435745398232143 [Eh]
	 Singles Energy            =      -0.0000000000000090 [Eh]
	 Same-Spin Energy          =      -0.2130303355301972 [Eh]
	 Opposite-Spin Energy      =      -0.3847248970212395 [Eh]
	 Correlation Energy        =      -0.5977552325514457 [Eh]
	 Total Energy              =    -297.3413297723746496 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710101118433991 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4616698764254874 [Eh]
	 SCS Correlation Energy    =      -0.5326799882688954 [Eh]
	 SCS Total Energy          =    -297.2762545280921245 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:31:08 2019
Module time:
	user time   =      12.89 seconds =       0.21 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =      73.59 seconds =       1.23 minutes
	system time =       1.29 seconds =       0.02 minutes
	total time  =         38 seconds =       0.63 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34132977237465)

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


*** tstart() called on g5
*** at Tue Mar 12 15:31:08 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7583637234E-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:  -241.08488538213481   -2.41085e+02   8.33358e-02 
   @DF-RHF iter   1:  -243.22986462229753   -2.14498e+00   1.03498e-02 
   @DF-RHF iter   2:  -243.36133935261901   -1.31475e-01   4.27754e-03 DIIS
   @DF-RHF iter   3:  -243.38527246827005   -2.39331e-02   1.01852e-03 DIIS
   @DF-RHF iter   4:  -243.38754139497206   -2.26893e-03   2.53672e-04 DIIS
   @DF-RHF iter   5:  -243.38769132660104   -1.49932e-04   9.29872e-05 DIIS
   @DF-RHF iter   6:  -243.38771634128847   -2.50147e-05   2.11505e-05 DIIS
   @DF-RHF iter   7:  -243.38771759856371   -1.25728e-06   5.96794e-06 DIIS
   @DF-RHF iter   8:  -243.38771768761319   -8.90495e-08   1.58166e-06 DIIS
   @DF-RHF iter   9:  -243.38771769432171   -6.70852e-09   4.49143e-07 DIIS
   @DF-RHF iter  10:  -243.38771769490978   -5.88074e-10   1.56620e-07 DIIS
   @DF-RHF iter  11:  -243.38771769497649   -6.67058e-11   4.53699e-08 DIIS
   @DF-RHF iter  12:  -243.38771769498305   -6.56541e-12   1.70946e-08 DIIS
   @DF-RHF iter  13:  -243.38771769498413   -1.08002e-12   5.97109e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793952     2Ap   -15.792201     3Ap   -15.792157  
       4Ap   -11.601169     5Ap   -11.447541     6Ap    -1.525521  
       7Ap    -1.389899     8Ap    -1.375804     9Ap    -1.136122  
      10Ap    -1.037934    11Ap    -0.980019    12Ap    -0.940737  
      13Ap    -0.865228    14Ap    -0.861668     1App   -0.827992  
      15Ap    -0.801318     2App   -0.746814    16Ap    -0.727930  
       3App   -0.623880     4App   -0.594424  

    Virtual:                                                              

      17Ap    -0.025657     5App    0.005985    18Ap     0.011263  
      19Ap     0.026303    20Ap     0.041911    21Ap     0.075528  
      22Ap     0.101667    23Ap     0.108632     6App    0.114566  
       7App    0.125005    24Ap     0.133191    25Ap     0.154356  
      26Ap     0.204936    27Ap     0.218364    28Ap     0.312060  
      29Ap     0.329453    30Ap     0.347809    31Ap     0.377904  
       8App    0.470430    32Ap     0.496350    33Ap     0.521176  
       9App    0.534371    34Ap     0.542443    35Ap     0.555017  
      36Ap     0.572049    37Ap     0.696381    38Ap     0.702827  
      10App    0.723469    39Ap     0.723994    40Ap     0.743251  
      41Ap     0.777525    11App    0.807360    42Ap     0.815389  
      12App    0.834118    43Ap     0.855782    44Ap     0.870424  
      45Ap     0.903558    13App    0.906414    46Ap     0.925348  
      14App    0.932679    15App    0.945230    47Ap     0.946680  
      48Ap     0.982122    49Ap     1.017662    16App    1.045212  
      50Ap     1.046268    51Ap     1.085048    52Ap     1.120580  
      53Ap     1.161479    54Ap     1.186565    17App    1.220137  
      55Ap     1.287931    18App    1.295396    56Ap     1.308048  
      19App    1.317869    20App    1.380426    21App    1.405545  
      57Ap     1.410210    58Ap     1.446060    59Ap     1.522392  
      22App    1.618315    23App    1.666780    60Ap     1.750413  
      61Ap     1.812272    24App    1.851013    62Ap     1.886062  
      25App    1.893384    63Ap     1.938818    26App    1.943780  
      64Ap     1.956962    65Ap     1.981433    66Ap     2.009776  
      67Ap     2.058767    27App    2.066257    68Ap     2.106652  
      69Ap     2.164482    70Ap     2.192440    71Ap     2.290401  
      72Ap     2.335398    28App    2.423645    73Ap     2.432783  
      74Ap     2.448952    75Ap     2.517543    76Ap     2.567450  
      29App    2.597232    77Ap     2.647362    30App    2.655820  
      31App    2.691266    32App    2.778495    78Ap     2.804473  
      33App    2.929855    34App    2.973356    79Ap     3.071035  
      35App    3.115780    80Ap     3.139480    81Ap     3.168515  
      82Ap     3.189883    83Ap     3.269325    84Ap     3.352187  
      85Ap     3.410819    86Ap     3.428411    87Ap     3.812151  
      88Ap     3.877865    36App    7.680419    89Ap     7.702254  
      90Ap     7.769921    91Ap     9.190845    37App   10.108133  
      92Ap    10.110946    38App   10.118339    93Ap    10.144778  
      94Ap    10.411955    39App   53.905134    95Ap    53.998516  
      96Ap    54.275205    97Ap   128.498845  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38771769498413

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9368792176786656
    Two-Electron Energy =                 266.1061296383671788
    Total Energy =                       -243.3877176949841328


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3396265391E-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:  -243.52186903388474   -2.43522e+02   1.33867e-02 
   @DF-RHF iter   1:  -243.66286226008492   -1.40993e-01   4.22462e-04 
   @DF-RHF iter   2:  -243.66378068021851   -9.18420e-04   7.45138e-05 DIIS
   @DF-RHF iter   3:  -243.66384264473353   -6.19645e-05   2.74623e-05 DIIS
   @DF-RHF iter   4:  -243.66385191494246   -9.27021e-06   6.94596e-06 DIIS
   @DF-RHF iter   5:  -243.66385282636799   -9.11426e-07   1.78794e-06 DIIS
   @DF-RHF iter   6:  -243.66385287515598   -4.87880e-08   6.60926e-07 DIIS
   @DF-RHF iter   7:  -243.66385288343074   -8.27475e-09   1.33976e-07 DIIS
   @DF-RHF iter   8:  -243.66385288376048   -3.29749e-10   5.37595e-08 DIIS
   @DF-RHF iter   9:  -243.66385288381412   -5.36318e-11   1.28390e-08 DIIS
   @DF-RHF iter  10:  -243.66385288381923   -5.11591e-12   5.16424e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789488     2Ap   -15.789399     3Ap   -15.787160  
       4Ap   -11.595691     5Ap   -11.440104     6Ap    -1.535168  
       7Ap    -1.400435     8Ap    -1.387106     9Ap    -1.142950  
      10Ap    -1.041968    11Ap    -0.976934    12Ap    -0.938303  
      13Ap    -0.861669    14Ap    -0.858940     1App   -0.826210  
      15Ap    -0.797567     2App   -0.745520    16Ap    -0.727170  
       3App   -0.622233     4App   -0.592831  

    Virtual:                                                              

      17Ap    -0.083951    18Ap    -0.062507    19Ap    -0.056993  
       5App   -0.051569    20Ap    -0.035281    21Ap    -0.029652  
      22Ap    -0.010606     6App   -0.008960    23Ap    -0.002728  
      24Ap     0.013720     7App    0.019724    25Ap     0.032965  
      26Ap     0.044185     8App    0.045058    27Ap     0.055902  
       9App    0.063425    28Ap     0.071250    10App    0.074966  
      29Ap     0.078360    30Ap     0.084212    11App    0.086451  
      31Ap     0.096628    12App    0.108638    32Ap     0.117176  
      33Ap     0.122588    13App    0.131207    34Ap     0.133613  
      35Ap     0.137934    14App    0.150924    36Ap     0.156643  
      37Ap     0.159369    38Ap     0.177936    39Ap     0.178107  
      15App    0.184922    40Ap     0.195025    16App    0.199728  
      41Ap     0.205774    42Ap     0.208196    17App    0.216068  
      43Ap     0.218941    44Ap     0.231095    45Ap     0.239475  
      18App    0.243674    46Ap     0.252627    19App    0.263212  
      47Ap     0.272787    48Ap     0.276387    49Ap     0.289609  
      50Ap     0.302994    20App    0.304536    51Ap     0.315503  
      21App    0.319581    52Ap     0.321300    22App    0.331448  
      53Ap     0.345700    23App    0.349034    54Ap     0.349909  
      55Ap     0.369328    56Ap     0.372020    57Ap     0.383169  
      24App    0.389451    58Ap     0.409497    59Ap     0.421031  
      25App    0.426501    60Ap     0.426836    61Ap     0.429283  
      62Ap     0.437393    26App    0.441724    63Ap     0.447668  
      64Ap     0.462296    65Ap     0.478818    27App    0.479069  
      66Ap     0.497861    67Ap     0.503074    68Ap     0.516326  
      28App    0.530996    69Ap     0.532091    29App    0.548704  
      70Ap     0.554976    30App    0.559597    71Ap     0.573119  
      31App    0.582431    72Ap     0.596315    32App    0.599041  
      33App    0.616665    73Ap     0.625275    74Ap     0.636424  
      34App    0.653455    75Ap     0.659710    76Ap     0.671956  
      35App    0.690799    77Ap     0.700010    78Ap     0.706044  
      79Ap     0.740665    36App    0.741177    80Ap     0.754265  
      81Ap     0.760349    82Ap     0.772102    37App    0.780903  
      83Ap     0.784997    38App    0.797713    84Ap     0.799836  
      85Ap     0.818343    86Ap     0.827697    87Ap     0.852211  
      88Ap     0.878157    89Ap     0.898611    90Ap     0.922159  
      39App    0.931189    91Ap     0.957482    92Ap     0.966124  
      40App    0.967654    93Ap     0.986451    41App    1.004731  
      94Ap     1.018628    95Ap     1.031061    96Ap     1.038876  
      97Ap     1.054804    42App    1.061016    43App    1.066385  
      98Ap     1.091711    44App    1.093608    45App    1.127731  
      99Ap     1.130901   100Ap     1.158068    46App    1.181477  
     101Ap     1.187859    47App    1.208723   102Ap     1.222085  
      48App    1.249130   103Ap     1.287726    49App    1.292913  
     104Ap     1.294866   105Ap     1.319223   106Ap     1.344369  
     107Ap     1.364647    50App    1.374083   108Ap     1.378004  
     109Ap     1.395568   110Ap     1.426311   111Ap     1.459316  
     112Ap     1.465214    51App    1.506290   113Ap     1.514700  
     114Ap     1.548241    52App    1.560154   115Ap     1.583580  
     116Ap     1.613774   117Ap     1.619015    53App    1.638534  
     118Ap     1.642403    54App    1.677530   119Ap     1.680933  
      55App    1.721282   120Ap     1.730337    56App    1.820931  
      57App    1.829892   121Ap     1.838911    58App    1.847398  
     122Ap     1.849971    59App    1.850746   123Ap     1.874679  
     124Ap     1.883075   125Ap     1.898667    60App    1.899686  
      61App    1.927874   126Ap     1.945883   127Ap     1.952506  
     128Ap     1.971216   129Ap     2.006060   130Ap     2.032430  
     131Ap     2.055278    62App    2.079530   132Ap     2.095969  
      63App    2.159290   133Ap     2.169050    64App    2.180861  
     134Ap     2.208803    65App    2.227270   135Ap     2.234290  
     136Ap     2.280118   137Ap     2.323755   138Ap     2.384726  
     139Ap     2.416046   140Ap     2.442979   141Ap     2.480132  
     142Ap     2.535342    66App    2.574120    67App    2.626238  
     143Ap     2.646391    68App    2.695536   144Ap     2.700871  
     145Ap     2.795392   146Ap     2.806987   147Ap     2.859114  
      69App    2.885947   148Ap     2.939343   149Ap     2.953380  
     150Ap     2.977413   151Ap     2.991614    70App    2.992552  
      71App    3.010641   152Ap     3.045380   153Ap     3.073812  
      72App    3.078833   154Ap     3.085645    73App    3.142019  
      74App    3.158642   155Ap     3.179603    75App    3.187538  
     156Ap     3.214546   157Ap     3.263473    76App    3.284234  
     158Ap     3.284856   159Ap     3.287881    77App    3.300399  
      78App    3.306321    79App    3.332394   160Ap     3.335244  
     161Ap     3.360421    80App    3.368808   162Ap     3.402420  
     163Ap     3.433436   164Ap     3.467692    81App    3.487560  
     165Ap     3.506522    82App    3.542088   166Ap     3.564062  
     167Ap     3.586935    83App    3.616727   168Ap     3.623969  
      84App    3.633857   169Ap     3.646877    85App    3.660578  
     170Ap     3.691871   171Ap     3.723880    86App    3.741748  
     172Ap     3.795750    87App    3.825035   173Ap     3.870269  
     174Ap     3.882894    88App    3.907877   175Ap     3.940782  
     176Ap     3.948901    89App    3.953467    90App    4.021804  
      91App    4.043981   177Ap     4.054344   178Ap     4.087293  
     179Ap     4.123988    92App    4.128326   180Ap     4.160598  
      93App    4.181894    94App    4.207515    95App    4.220999  
     181Ap     4.222412   182Ap     4.235838    96App    4.241389  
     183Ap     4.253604    97App    4.290675   184Ap     4.293496  
      98App    4.350505   185Ap     4.356123   186Ap     4.366472  
      99App    4.390095   187Ap     4.395508   188Ap     4.429940  
     189Ap     4.447957   100App    4.456901   190Ap     4.486456  
     191Ap     4.514332   192Ap     4.557645   193Ap     4.579273  
     194Ap     4.600961   195Ap     4.614719   196Ap     4.644328  
     101App    4.671315   197Ap     4.730277   198Ap     4.836799  
     199Ap     4.885079   200Ap     4.921070   201Ap     4.947113  
     102App    4.981042   103App    4.989834   202Ap     5.000665  
     104App    5.018181   203Ap     5.025986   204Ap     5.042645  
     105App    5.046953   106App    5.092218   205Ap     5.146578  
     107App    5.147200   108App    5.202750   206Ap     5.263227  
     109App    5.273072   207Ap     5.279159   208Ap     5.345310  
     209Ap     5.388917   110App    5.398015   111App    5.402887  
     210Ap     5.462671   211Ap     5.504535   112App    5.516762  
     212Ap     5.560335   113App    5.571785   213Ap     5.580177  
     114App    5.614235   214Ap     5.638290   215Ap     5.679227  
     115App    5.750938   216Ap     5.788755   116App    5.799531  
     217Ap     5.824012   117App    5.851696   118App    5.867466  
     218Ap     5.890332   219Ap     5.948859   220Ap     5.994165  
     119App    6.016409   221Ap     6.040510   120App    6.088483  
     222Ap     6.109787   223Ap     6.153715   224Ap     6.190138  
     225Ap     6.330472   226Ap     6.443585   227Ap     6.605774  
     228Ap     6.744925   229Ap     6.844054   230Ap     6.991436  
     231Ap     7.068643   232Ap     7.141299   233Ap     7.187534  
     234Ap     7.323835   121App    9.995600   235Ap    10.042123  
     122App   10.042634   123App   10.048005   236Ap    10.048022  
     237Ap    10.069041   124App   10.098789   238Ap    10.127729  
     239Ap    10.197489   240Ap    10.428161   125App   12.524579  
     241Ap    12.553905   126App   12.571576   242Ap    12.651473  
     243Ap    12.874528   244Ap    17.230913   245Ap    24.423286  
     246Ap    24.739148   247Ap    34.039757   248Ap    34.097159  
     249Ap    34.552940   127App   83.986400   250Ap    84.039040  
     251Ap    84.301863   252Ap    88.495285   253Ap   289.171241  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66385288381923

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5000724034581481
    Two-Electron Energy =                 266.3931876353115626
    Total Energy =                       -243.6638528838192315



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:     0.0112      Y:     0.5631      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0112      Y:     0.5631      Z:     0.0000     Total:     0.5632

  Dipole Moment: [D]
     X:     0.0285      Y:     1.4312      Z:     0.0000     Total:     1.4315


*** tstop() called on g5 at Tue Mar 12 15:31:31 2019
Module time:
	user time   =      61.62 seconds =       1.03 minutes
	system time =       0.84 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     135.22 seconds =       2.25 minutes
	system time =       2.13 seconds =       0.04 minutes
	total time  =         61 seconds =       1.02 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:31:31 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6638528838192315 [Eh]
	 Singles Energy            =      -0.0000000000001081 [Eh]
	 Same-Spin Energy          =      -0.2393317551567641 [Eh]
	 Opposite-Spin Energy      =      -0.8069406057276515 [Eh]
	 Correlation Energy        =      -1.0462723608845237 [Eh]
	 Total Energy              =    -244.7101252447037609 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797772517189213 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683287268731817 [Eh]
	 SCS Correlation Energy    =      -1.0481059785922111 [Eh]
	 SCS Total Energy          =    -244.7119588624114499 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:31:35 2019
Module time:
	user time   =      13.45 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     148.68 seconds =       2.48 minutes
	system time =       2.62 seconds =       0.04 minutes
	total time  =         65 seconds =       1.08 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71012524470376)

   ==> 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 g5
*** at Tue Mar 12 15:31:35 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =  326.917214910037330

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7583637234E-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:  -288.45071624904585   -2.88451e+02   2.66417e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -427.54566714339455   -1.39095e+02   2.57809e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -405.88644661060954    2.16592e+01   2.29649e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -493.06551794919648   -8.71791e+01   1.38384e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -444.30102318563519    4.87645e+01   1.13161e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -518.09966630980125   -7.37986e+01   7.87311e-02 DIIS
   @DF-RHF iter   6:  -533.05740344673097   -1.49577e+01   4.70679e-02 DIIS
   @DF-RHF iter   7:  -539.86953614294112   -6.81213e+00   1.55440e-02 DIIS
   @DF-RHF iter   8:  -540.21232811492848   -3.42792e-01   4.24249e-03 DIIS
   @DF-RHF iter   9:  -540.23103375256312   -1.87056e-02   1.39957e-03 DIIS
   @DF-RHF iter  10:  -540.23353866557704   -2.50491e-03   8.58115e-04 DIIS
   @DF-RHF iter  11:  -540.23452052098833   -9.81855e-04   4.60033e-04 DIIS
   @DF-RHF iter  12:  -540.23496381279438   -4.43292e-04   9.88544e-05 DIIS
   @DF-RHF iter  13:  -540.23499104090467   -2.72281e-05   3.48433e-05 DIIS
   @DF-RHF iter  14:  -540.23499567639396   -4.63549e-06   1.49808e-05 DIIS
   @DF-RHF iter  15:  -540.23499643570312   -7.59309e-07   5.00381e-06 DIIS
   @DF-RHF iter  16:  -540.23499653241947   -9.67163e-08   1.29600e-06 DIIS
   @DF-RHF iter  17:  -540.23499653869703   -6.27756e-09   3.16887e-07 DIIS
   @DF-RHF iter  18:  -540.23499653907140   -3.74371e-10   1.22491e-07 DIIS
   @DF-RHF iter  19:  -540.23499653913564   -6.42331e-11   3.15466e-08 DIIS
   @DF-RHF iter  20:  -540.23499653914030   -4.66116e-12   8.97722e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.659686     2Ap   -15.641804     3Ap   -15.601302  
       4Ap   -11.446604     5Ap   -11.329544     6Ap    -7.595099  
       7Ap    -5.444952     8Ap    -5.443328     1App   -5.442524  
       9Ap    -2.139247    10Ap    -2.138513     2App   -2.137658  
       3App   -2.136318    11Ap    -2.136254    12Ap    -1.375318  
      13Ap    -1.246126    14Ap    -1.215836    15Ap    -1.003750  
      16Ap    -0.896722    17Ap    -0.835336    18Ap    -0.785563  
      19Ap    -0.767991    20Ap    -0.726075     4App   -0.690388  
      21Ap    -0.680605    22Ap    -0.660761     5App   -0.614042  
      23Ap    -0.607081     6App   -0.478784     7App   -0.437912  
      24Ap    -0.272166    25Ap    -0.265425     8App   -0.261315  

    Virtual:                                                              

      26Ap     0.113780    27Ap     0.146865     9App    0.153136  
      28Ap     0.178546    29Ap     0.198394    30Ap     0.221324  
      10App    0.224487    31Ap     0.242041    32Ap     0.308998  
      33Ap     0.345142    34Ap     0.395278    35Ap     0.458473  
      36Ap     0.469258    37Ap     0.506188    38Ap     0.562834  
      11App    0.590967    39Ap     0.625344    40Ap     0.641640  
      41Ap     0.654482    12App    0.654936    13App    0.689164  
      42Ap     0.691863    43Ap     0.693087    44Ap     0.693740  
      14App    0.711007    15App    0.732724    45Ap     0.735300  
      46Ap     0.763368    47Ap     0.795121    48Ap     0.811969  
      49Ap     0.835594    16App    0.836684    50Ap     0.863021  
      51Ap     0.880720    52Ap     0.905670    17App    0.957312  
      53Ap     0.976767    54Ap     0.999649    18App    1.013551  
      55Ap     1.074888    19App    1.081693    56Ap     1.086618  
      57Ap     1.135971    58Ap     1.198047    59Ap     1.257571  
      60Ap     1.316213    20App    1.348330    61Ap     1.362099  
      21App    1.422004    62Ap     1.457965    22App    1.481899  
      23App    1.534133    63Ap     1.554951    24App    1.560269  
      64Ap     1.587873    65Ap     1.650150    25App    1.730517  
      26App    1.802401    66Ap     1.880833    67Ap     1.977741  
      27App    1.979011    68Ap     2.013895    28App    2.026841  
      69Ap     2.061888    70Ap     2.100144    29App    2.102844  
      71Ap     2.117285    72Ap     2.152359    30App    2.196904  
      73Ap     2.197490    74Ap     2.253262    75Ap     2.303294  
      76Ap     2.342076    77Ap     2.437059    78Ap     2.468303  
      31App    2.548934    79Ap     2.562052    80Ap     2.607711  
      81Ap     2.653280    82Ap     2.711058    32App    2.750244  
      83Ap     2.792269    33App    2.801759    34App    2.845533  
      35App    2.921178    84Ap     2.928079    36App    3.072796  
      37App    3.128782    85Ap     3.198432    38App    3.241656  
      86Ap     3.269985    87Ap     3.310475    88Ap     3.359053  
      89Ap     3.414786    90Ap     3.502448    91Ap     3.569425  
      92Ap     3.575013    93Ap     3.969112    94Ap     4.030828  
      39App   19.277952    95Ap    19.330783    96Ap    19.490332  
      97Ap    56.623131  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.23499653914030

   => Energetics <=

    Nuclear Repulsion Energy =            326.9172149100373304
    One-Electron Energy =               -1498.0763641677053783
    Two-Electron Energy =                 630.9241527185278073
    Total Energy =                       -540.2349965391402975


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =  326.917214910037330

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3396265391E-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:  -540.37411255204211   -5.40374e+02   1.34600e-02 
   @DF-RHF iter   1:  -540.52384443832136   -1.49732e-01   4.44303e-04 
   @DF-RHF iter   2:  -540.52534352673081   -1.49909e-03   8.98977e-05 DIIS
   @DF-RHF iter   3:  -540.52546928306799   -1.25756e-04   3.85466e-05 DIIS
   @DF-RHF iter   4:  -540.52548841718647   -1.91341e-05   9.96694e-06 DIIS
   @DF-RHF iter   5:  -540.52549113764644   -2.72046e-06   3.31529e-06 DIIS
   @DF-RHF iter   6:  -540.52549133033733   -1.92691e-07   1.02331e-06 DIIS
   @DF-RHF iter   7:  -540.52549136082052   -3.04832e-08   2.44590e-07 DIIS
   @DF-RHF iter   8:  -540.52549136209814   -1.27761e-09   9.23138e-08 DIIS
   @DF-RHF iter   9:  -540.52549136233313   -2.34991e-10   2.86479e-08 DIIS
   @DF-RHF iter  10:  -540.52549136235552   -2.23963e-11   1.08648e-08 DIIS
   @DF-RHF iter  11:  -540.52549136235848   -2.95586e-12   2.97431e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.654634     2Ap   -15.640241     3Ap   -15.598953  
       4Ap   -11.441532     5Ap   -11.321188     6Ap    -7.610822  
       7Ap    -5.459447     8Ap    -5.459122     1App   -5.458748  
       9Ap    -2.154015    10Ap    -2.153562     2App   -2.153121  
       3App   -2.152850    11Ap    -2.152838    12Ap    -1.385451  
      13Ap    -1.257262    14Ap    -1.227444    15Ap    -1.010644  
      16Ap    -0.900713    17Ap    -0.833993    18Ap    -0.783519  
      19Ap    -0.776688    20Ap    -0.722947     4App   -0.688775  
      21Ap    -0.682403    22Ap    -0.656887     5App   -0.611540  
      23Ap    -0.605365     6App   -0.476860     7App   -0.437233  
      24Ap    -0.284350    25Ap    -0.278260     8App   -0.274142  

    Virtual:                                                              

      26Ap     0.029313    27Ap     0.052081    28Ap     0.076121  
       9App    0.083686    29Ap     0.085725    30Ap     0.092090  
      31Ap     0.097745    10App    0.116518    32Ap     0.124284  
      11App    0.128121    33Ap     0.132891    34Ap     0.155786  
      35Ap     0.164509    12App    0.165278    36Ap     0.182404  
      13App    0.189433    14App    0.207956    37Ap     0.208690  
      38Ap     0.215732    15App    0.216347    39Ap     0.226933  
      16App    0.243535    40Ap     0.243920    41Ap     0.249593  
      42Ap     0.264854    17App    0.267225    43Ap     0.268322  
      44Ap     0.283410    45Ap     0.287238    46Ap     0.292130  
      18App    0.295618    47Ap     0.309680    48Ap     0.320686  
      19App    0.321720    49Ap     0.325851    20App    0.336700  
      50Ap     0.342309    51Ap     0.349729    21App    0.353698  
      52Ap     0.360252    53Ap     0.373007    22App    0.376646  
      54Ap     0.387517    55Ap     0.395677    56Ap     0.409516  
      57Ap     0.416267    23App    0.420180    58Ap     0.424737  
      24App    0.426512    25App    0.440916    26App    0.447028  
      59Ap     0.449344    60Ap     0.458760    61Ap     0.465211  
      62Ap     0.471793    27App    0.473095    63Ap     0.480187  
      64Ap     0.495992    28App    0.504667    65Ap     0.513703  
      66Ap     0.530927    67Ap     0.535264    68Ap     0.542464  
      69Ap     0.546491    29App    0.550048    70Ap     0.559433  
      71Ap     0.565539    30App    0.571839    31App    0.574937  
      72Ap     0.583145    73Ap     0.591727    74Ap     0.600758  
      32App    0.606445    75Ap     0.628803    76Ap     0.651999  
      33App    0.662204    34App    0.671919    77Ap     0.675963  
      78Ap     0.697461    79Ap     0.700598    35App    0.709454  
      36App    0.729977    80Ap     0.735385    81Ap     0.739932  
      37App    0.750175    82Ap     0.751725    83Ap     0.767273  
      84Ap     0.820701    85Ap     0.824464    38App    0.828353  
      86Ap     0.863334    39App    0.863764    87Ap     0.877745  
      88Ap     0.890925    89Ap     0.894302    90Ap     0.907334  
      40App    0.917942    91Ap     0.929080    41App    0.935354  
      92Ap     0.952792    93Ap     0.972510    94Ap     1.003924  
      95Ap     1.030337    96Ap     1.052210    42App    1.054734  
      97Ap     1.085333    98Ap     1.092844    43App    1.093347  
      99Ap     1.114950    44App    1.120591   100Ap     1.137825  
     101Ap     1.154264    45App    1.172120   102Ap     1.174458  
     103Ap     1.187672    46App    1.194281   104Ap     1.211058  
     105Ap     1.215721    47App    1.218656    48App    1.224732  
      49App    1.249158    50App    1.254650   106Ap     1.254982  
     107Ap     1.264856   108Ap     1.272569   109Ap     1.283998  
      51App    1.295203   110Ap     1.304721   111Ap     1.334031  
      52App    1.344515   112Ap     1.359793    53App    1.371421  
     113Ap     1.376619    54App    1.424314   114Ap     1.428438  
      55App    1.443901   115Ap     1.445490   116Ap     1.460903  
      56App    1.512952   117Ap     1.514380   118Ap     1.520404  
     119Ap     1.543497   120Ap     1.561724    57App    1.577458  
     121Ap     1.601430   122Ap     1.627062   123Ap     1.646396  
      58App    1.650662   124Ap     1.680967   125Ap     1.708592  
     126Ap     1.725432    59App    1.726153   127Ap     1.754698  
     128Ap     1.757260   129Ap     1.762042    60App    1.772592  
     130Ap     1.817809   131Ap     1.845836    61App    1.849147  
      62App    1.861913    63App    1.891091   132Ap     1.904302  
      64App    1.944228   133Ap     1.961937   134Ap     2.004106  
      65App    2.005107    66App    2.041594   135Ap     2.042842  
     136Ap     2.065765   137Ap     2.110604   138Ap     2.134038  
     139Ap     2.143759    67App    2.144055   140Ap     2.157899  
     141Ap     2.211187   142Ap     2.289461    68App    2.306580  
     143Ap     2.407919   144Ap     2.456211   145Ap     2.514204  
     146Ap     2.546106   147Ap     2.563596   148Ap     2.639950  
     149Ap     2.681428    69App    2.718474    70App    2.779280  
     150Ap     2.780437    71App    2.834605   151Ap     2.920048  
     152Ap     2.942659   153Ap     2.990360    72App    3.007583  
     154Ap     3.062281   155Ap     3.082409    73App    3.110412  
     156Ap     3.119535   157Ap     3.131754    74App    3.148524  
     158Ap     3.183810   159Ap     3.209716    75App    3.223730  
     160Ap     3.226709    76App    3.263995    77App    3.283974  
     161Ap     3.319085    78App    3.336560   162Ap     3.345158  
     163Ap     3.408105    79App    3.423410   164Ap     3.423885  
      80App    3.432517   165Ap     3.434340    81App    3.450500  
     166Ap     3.463395    82App    3.473939   167Ap     3.485273  
      83App    3.512871   168Ap     3.537282   169Ap     3.561824  
     170Ap     3.599634    84App    3.600897    85App    3.608356  
     171Ap     3.608832    86App    3.613849   172Ap     3.631864  
      87App    3.634456   173Ap     3.648527    88App    3.687311  
     174Ap     3.705086   175Ap     3.721218   176Ap     3.743911  
     177Ap     3.754822    89App    3.763716    90App    3.787068  
     178Ap     3.803332    91App    3.820977   179Ap     3.826399  
     180Ap     3.858782   181Ap     3.891310    92App    3.897062  
     182Ap     3.939258    93App    3.966426   183Ap     4.008319  
      94App    4.047733   184Ap     4.057208   185Ap     4.079432  
     186Ap     4.104706    95App    4.123874    96App    4.157244  
      97App    4.196132   187Ap     4.200138   188Ap     4.235540  
      98App    4.274711   189Ap     4.283101   190Ap     4.302793  
      99App    4.313986   100App    4.342300   191Ap     4.360311  
     101App    4.364960   192Ap     4.366549   102App    4.404450  
     193Ap     4.405821   103App    4.431412   194Ap     4.459532  
     104App    4.494906   195Ap     4.499765   105App    4.526966  
     196Ap     4.528120   197Ap     4.570189   106App    4.579785  
     198Ap     4.581680   199Ap     4.622197   200Ap     4.650707  
     201Ap     4.702588   202Ap     4.719208   203Ap     4.741774  
     204Ap     4.753404   205Ap     4.788394   107App    4.794910  
     206Ap     4.880616   207Ap     4.961708   208Ap     5.026677  
     209Ap     5.055062   210Ap     5.076614   108App    5.115850  
     211Ap     5.146399   109App    5.155607   110App    5.156818  
     212Ap     5.173952   111App    5.194155   213Ap     5.198881  
     214Ap     5.238111   112App    5.260376   113App    5.290647  
     215Ap     5.305285   114App    5.336218   115App    5.403837  
     216Ap     5.404325   217Ap     5.410518   218Ap     5.503687  
     219Ap     5.520067   116App    5.540627   117App    5.552041  
     220Ap     5.598795   221Ap     5.645596   118App    5.663795  
     119App    5.690895   222Ap     5.705084   223Ap     5.722829  
     120App    5.753970   224Ap     5.770119   225Ap     5.825069  
     121App    5.895953   226Ap     5.926604   122App    5.952021  
     227Ap     5.971072   123App    5.977450   124App    6.015543  
     228Ap     6.020643   229Ap     6.106692   230Ap     6.152193  
     125App    6.177582   231Ap     6.195207   126App    6.239922  
     232Ap     6.249164   233Ap     6.298094   234Ap     6.339222  
     235Ap     6.486638   236Ap     6.594521   237Ap     6.759968  
     238Ap     6.890175   239Ap     6.997293   240Ap     7.157649  
     241Ap     7.222281   242Ap     7.281392   243Ap     7.360852  
     244Ap     7.480013   245Ap    24.575832   246Ap    24.859375  
     247Ap    34.182303   248Ap    34.265172   249Ap    34.710036  
     127App   35.364054   250Ap    35.408995   251Ap    35.639173  
     252Ap    43.962961   253Ap   118.899320  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.52549136235848

   => Energetics <=

    Nuclear Repulsion Energy =            326.9172149100373304
    One-Electron Energy =               -1498.2743104155163110
    Two-Electron Energy =                 630.8316041431205576
    Total Energy =                       -540.5254913623584798



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:   171.7439      Y:    88.8051      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -176.9381      Y:   -91.0310      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.1942      Y:    -2.2258      Z:     0.0000     Total:     5.6510

  Dipole Moment: [D]
     X:   -13.2024      Y:    -5.6575      Z:     0.0000     Total:    14.3635


*** tstop() called on g5 at Tue Mar 12 15:32:03 2019
Module time:
	user time   =      66.59 seconds =       1.11 minutes
	system time =       0.93 seconds =       0.02 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =     215.30 seconds =       3.59 minutes
	system time =       3.55 seconds =       0.06 minutes
	total time  =         93 seconds =       1.55 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:32:03 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5254913623584798 [Eh]
	 Singles Energy            =      -0.0000000000000476 [Eh]
	 Same-Spin Energy          =      -0.4619683208085983 [Eh]
	 Opposite-Spin Energy      =      -1.2013437031212639 [Eh]
	 Correlation Energy        =      -1.6633120239299100 [Eh]
	 Total Energy              =    -542.1888033862884413 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1539894402695328 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4416124437455167 [Eh]
	 SCS Correlation Energy    =      -1.5956018840150972 [Eh]
	 SCS Total Energy          =    -542.1210932463735617 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:32:09 2019
Module time:
	user time   =      16.78 seconds =       0.28 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =     232.08 seconds =       3.87 minutes
	system time =       4.12 seconds =       0.07 minutes
	total time  =         99 seconds =       1.65 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18880338628844)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.051455017078        0.000000000000        0.000000000000
        2     -542.188803386288      -86.187406488802      -86.187406488802

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  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   -86.187406
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 g5
*** at Tue Mar 12 15:32:09 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7617821101E-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:   -30.96916835243923   -3.09692e+01   2.58562e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.65708994925876   -1.38688e+02   2.77947e-01 
   @DF-RHF iter   2:  -290.04639941402354   -1.20389e+02   1.56567e-01 DIIS
   @DF-RHF iter   3:  -295.25583770517540   -5.20944e+00   3.18673e-02 DIIS
   @DF-RHF iter   4:  -296.68220518227491   -1.42637e+00   7.64599e-03 DIIS
   @DF-RHF iter   5:  -296.72448932709005   -4.22841e-02   1.39074e-03 DIIS
   @DF-RHF iter   6:  -296.72680543325646   -2.31611e-03   1.65721e-04 DIIS
   @DF-RHF iter   7:  -296.72686987306474   -6.44398e-05   2.54036e-05 DIIS
   @DF-RHF iter   8:  -296.72687329827039   -3.42521e-06   5.34376e-06 DIIS
   @DF-RHF iter   9:  -296.72687342235048   -1.24080e-07   6.53921e-07 DIIS
   @DF-RHF iter  10:  -296.72687342470346   -2.35298e-09   2.36564e-07 DIIS
   @DF-RHF iter  11:  -296.72687342491611   -2.12651e-10   2.97399e-08 DIIS
   @DF-RHF iter  12:  -296.72687342492105   -4.94538e-12   4.62839e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438047     2Ap    -5.286572     3Ap    -5.286381  
       1App   -5.286286     4Ap    -1.980101     5Ap    -1.980063  
       2App   -1.979981     3App   -1.979778     6Ap    -1.979765  
       7Ap    -0.584594     4App   -0.106105     8Ap    -0.105847  
       9Ap    -0.105099  

    Virtual:                                                              

      10Ap     0.188159    11Ap     0.240093    12Ap     0.293390  
       5App    0.326387    13Ap     0.335592    14Ap     0.350422  
      15Ap     0.418509    16Ap     0.444880    17Ap     0.475697  
       6App    0.511735    18Ap     0.522127    19Ap     0.585305  
       7App    0.622503    20Ap     0.628695    21Ap     0.643337  
      22Ap     0.707692    23Ap     0.721214     8App    0.726217  
      24Ap     0.780157    25Ap     0.803119     9App    0.808306  
      10App    0.833574    26Ap     0.842611    27Ap     0.859031  
      28Ap     0.878834    11App    0.889193    12App    0.892975  
      29Ap     0.902133    30Ap     0.905347    31Ap     0.960170  
      13App    0.985012    32Ap     1.044491    33Ap     1.095513  
      34Ap     1.115910    35Ap     1.181273    36Ap     1.239841  
      37Ap     1.290904    38Ap     1.353271    39Ap     1.394573  
      14App    1.616353    40Ap     1.689660    41Ap     1.758506  
      42Ap     1.830982    43Ap     1.881895    44Ap     1.902438  
      45Ap     1.965007    46Ap     1.971605    15App    2.041845  
      47Ap     2.065443    16App    2.130638    48Ap     2.181986  
      49Ap     2.210128    17App    2.221801    18App    2.246167  
      50Ap     2.275138    19App    2.276719    20App    2.351951  
      51Ap     2.361848    21App    2.397413    52Ap     2.405604  
      53Ap     2.429487    54Ap     2.488929    55Ap     2.507730  
      22App    2.508027    56Ap     2.555595    23App    2.576311  
      57Ap     2.698099    58Ap     2.746827    59Ap     2.797552  
      24App    2.806504    60Ap     2.820433    25App    2.959397  
      61Ap     2.972882    26App    2.982503    62Ap     3.056046  
      63Ap     3.086991    64Ap     3.187245    27App    3.225190  
      65Ap     3.270703    66Ap     3.317960    67Ap     3.326914  
      68Ap     3.384896    69Ap     3.464039    70Ap     3.542681  
      28App    3.546727    71Ap     3.619982    72Ap     3.702134  
      73Ap     3.995511    29App    4.021273    30App    4.069350  
      31App    4.121569    32App    4.158728    33App    4.175440  
      34App    4.258886    35App    4.340109    74Ap     4.371083  
      75Ap     4.448377    36App    4.470248    76Ap     4.472497  
      37App    4.495617    77Ap     4.564085    78Ap     4.724904  
      79Ap     4.888029    80Ap     4.990998    81Ap     5.092208  
      82Ap     5.150598    38App    5.266398    83Ap     5.299206  
      84Ap     5.522836    85Ap     5.948081    86Ap     6.277436  
      87Ap     6.348581    88Ap     6.419472    89Ap     6.468708  
      39App   19.432465    90Ap    19.473811    91Ap    19.560068  
      92Ap    19.610515    93Ap    19.766613    94Ap    26.807221  
      95Ap    26.927762    96Ap    27.075597    97Ap    56.769910  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72687342492105

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2565078023384331
    Two-Electron Energy =                 228.5296343774173806
    Total Energy =                       -296.7268734249210524


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3492374517E-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:  -296.73133620478319   -2.96731e+02   1.15014e-03 
   @DF-RHF iter   1:  -296.74241272870114   -1.10765e-02   1.56990e-04 
   @DF-RHF iter   2:  -296.74343024715091   -1.01752e-03   4.90260e-05 DIIS
   @DF-RHF iter   3:  -296.74356863953403   -1.38392e-04   1.43069e-05 DIIS
   @DF-RHF iter   4:  -296.74357328998002   -4.65045e-06   4.46209e-06 DIIS
   @DF-RHF iter   5:  -296.74357397909660   -6.89117e-07   1.00304e-06 DIIS
   @DF-RHF iter   6:  -296.74357402054636   -4.14498e-08   4.80013e-07 DIIS
   @DF-RHF iter   7:  -296.74357402952620   -8.97984e-09   6.06236e-08 DIIS
   @DF-RHF iter   8:  -296.74357402977637   -2.50168e-10   1.04634e-08 DIIS
   @DF-RHF iter   9:  -296.74357402977915   -2.78533e-12   2.62119e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464592     2Ap    -5.312777     1App   -5.312776  
       3Ap    -5.312775     4Ap    -2.006677     5Ap    -2.006677  
       2App   -2.006675     6Ap    -2.006670     3App   -2.006669  
       7Ap    -0.607664     4App   -0.126063     8Ap    -0.126037  
       9Ap    -0.126020  

    Virtual:                                                              

      10Ap     0.128928    11Ap     0.157153    12Ap     0.175420  
       5App    0.182509    13Ap     0.186819    14Ap     0.198057  
       6App    0.217860    15Ap     0.218105    16Ap     0.241022  
      17Ap     0.255561    18Ap     0.265846     7App    0.279709  
      19Ap     0.289601     8App    0.300341    20Ap     0.304180  
      21Ap     0.320970    22Ap     0.329931     9App    0.333346  
      23Ap     0.341778    10App    0.346651    24Ap     0.352276  
      11App    0.365520    25Ap     0.371835    26Ap     0.376074  
      27Ap     0.390679    12App    0.392548    28Ap     0.398502  
      29Ap     0.411044    30Ap     0.420568    13App    0.437909  
      31Ap     0.438486    14App    0.440625    32Ap     0.443776  
      15App    0.453255    33Ap     0.470961    34Ap     0.477646  
      35Ap     0.484193    16App    0.496838    36Ap     0.503133  
      17App    0.504280    37Ap     0.507408    38Ap     0.522763  
      39Ap     0.545893    18App    0.551110    40Ap     0.555898  
      19App    0.555948    41Ap     0.569487    20App    0.573529  
      42Ap     0.574685    43Ap     0.593764    21App    0.600611  
      44Ap     0.612610    45Ap     0.621132    46Ap     0.626964  
      22App    0.627920    47Ap     0.642437    48Ap     0.660489  
      23App    0.664146    49Ap     0.672035    50Ap     0.684337  
      51Ap     0.688342    52Ap     0.697435    24App    0.702662  
      53Ap     0.705597    25App    0.719814    54Ap     0.720216  
      26App    0.733491    27App    0.750300    55Ap     0.755697  
      56Ap     0.773934    28App    0.787543    29App    0.791733  
      57Ap     0.792855    58Ap     0.821279    59Ap     0.827616  
      60Ap     0.837838    30App    0.840188    61Ap     0.856996  
      62Ap     0.864574    31App    0.866691    63Ap     0.872335  
      64Ap     0.880351    65Ap     0.906708    66Ap     0.914226  
      32App    0.914346    67Ap     0.931460    33App    0.941231  
      68Ap     0.962501    69Ap     1.005051    70Ap     1.012338  
      34App    1.027640    35App    1.032643    71Ap     1.043877  
      72Ap     1.062180    73Ap     1.075691    74Ap     1.099322  
      75Ap     1.142111    76Ap     1.144819    36App    1.148560  
      77Ap     1.195844    78Ap     1.226914    79Ap     1.302720  
      80Ap     1.313166    81Ap     1.341972    37App    1.349845  
      38App    1.370143    39App    1.385067    82Ap     1.389401  
      83Ap     1.392301    40App    1.398942    84Ap     1.401289  
      85Ap     1.416636    41App    1.422666    86Ap     1.439849  
      42App    1.442333    87Ap     1.442624    88Ap     1.473337  
      43App    1.487331    89Ap     1.500739    44App    1.513684  
      90Ap     1.515384    91Ap     1.521606    45App    1.549284  
      92Ap     1.557291    46App    1.578476    93Ap     1.580563  
      94Ap     1.605118    95Ap     1.619730    96Ap     1.629652  
      47App    1.644462    48App    1.647469    97Ap     1.660859  
      98Ap     1.663698    49App    1.677475    99Ap     1.689679  
     100Ap     1.695610    50App    1.725070   101Ap     1.725650  
     102Ap     1.735962   103Ap     1.747066    51App    1.747706  
      52App    1.763612   104Ap     1.774940    53App    1.794118  
     105Ap     1.794875   106Ap     1.824005   107Ap     1.837633  
      54App    1.843025   108Ap     1.864304   109Ap     1.891093  
     110Ap     1.907817    55App    1.927450   111Ap     1.931539  
     112Ap     1.945667   113Ap     1.959089   114Ap     1.980339  
      56App    1.998837    57App    2.038208   115Ap     2.047499  
      58App    2.051736   116Ap     2.055227   117Ap     2.089486  
      59App    2.096342   118Ap     2.115868   119Ap     2.161553  
     120Ap     2.167231    60App    2.188779   121Ap     2.215472  
     122Ap     2.250845    61App    2.265202   123Ap     2.292839  
      62App    2.328226   124Ap     2.394117   125Ap     2.428047  
      63App    2.497061   126Ap     2.511610    64App    2.534123  
     127Ap     2.540923   128Ap     2.599566   129Ap     2.619941  
     130Ap     2.633989   131Ap     2.717609    65App    2.728122  
     132Ap     2.758440    66App    2.798767   133Ap     2.892291  
     134Ap     2.924450   135Ap     3.021487   136Ap     3.050934  
     137Ap     3.176472   138Ap     3.228516   139Ap     3.273834  
     140Ap     3.370128   141Ap     3.392604   142Ap     3.607452  
     143Ap     3.652899    67App    3.728443    68App    3.749908  
     144Ap     3.752272    69App    3.756681   145Ap     3.789084  
      70App    3.789701   146Ap     3.797856    71App    3.810405  
     147Ap     3.850705    72App    3.858090    73App    3.940703  
     148Ap     3.945062    74App    3.966601    75App    3.986866  
     149Ap     4.019050    76App    4.034660   150Ap     4.040438  
     151Ap     4.046906    77App    4.071009    78App    4.124883  
      79App    4.130667   152Ap     4.155952   153Ap     4.175412  
     154Ap     4.195413   155Ap     4.249564    80App    4.285079  
     156Ap     4.293043   157Ap     4.324658   158Ap     4.336941  
     159Ap     4.358689    81App    4.362375    82App    4.441360  
     160Ap     4.448788    83App    4.478118   161Ap     4.506329  
      84App    4.513300   162Ap     4.515026   163Ap     4.561214  
      85App    4.592620   164Ap     4.633854   165Ap     4.672360  
      86App    4.695867   166Ap     4.712738    87App    4.716372  
     167Ap     4.731369    88App    4.741128    89App    4.763992  
     168Ap     4.778286    90App    4.808516   169Ap     4.814126  
     170Ap     4.832401    91App    4.836033   171Ap     4.845014  
     172Ap     4.866088   173Ap     4.888263    92App    4.894432  
      93App    4.902304    94App    4.950036   174Ap     4.951321  
      95App    4.958407   175Ap     4.975486    96App    4.977070  
      97App    4.988939   176Ap     4.998045   177Ap     5.002500  
      98App    5.006884   178Ap     5.027114    99App    5.045113  
     179Ap     5.051257   180Ap     5.075413   181Ap     5.109844  
     100App    5.121828   101App    5.170414   182Ap     5.175819  
     183Ap     5.193548   102App    5.240518   184Ap     5.260537  
     185Ap     5.276440   186Ap     5.282278   187Ap     5.323830  
     103App    5.343013   188Ap     5.351037   189Ap     5.391546  
     190Ap     5.413211   191Ap     5.459335   192Ap     5.500583  
     193Ap     5.535298   104App    5.541332   194Ap     5.577880  
     195Ap     5.596763   196Ap     5.668386   197Ap     5.704417  
     198Ap     5.764279   199Ap     5.853735   200Ap     5.910930  
     201Ap     5.928462   202Ap     5.992067   105App    6.026794  
     203Ap     6.041056   106App    6.145292   204Ap     6.185980  
     205Ap     6.269078   206Ap     6.285983   107App    6.296054  
     108App    6.383780   207Ap     6.425855   109App    6.443943  
     110App    6.531834   111App    6.538036   208Ap     6.542664  
     112App    6.594424   209Ap     6.640333   113App    6.683211  
     210Ap     6.687030   114App    6.840450   211Ap     6.844949  
     212Ap     6.863612   115App    6.868348   213Ap     7.001586  
     214Ap     7.048453   116App    7.124964   215Ap     7.180068  
     216Ap     7.215052   117App    7.281957   118App    7.384813  
     217Ap     7.389586   119App    7.408934   120App    7.450519  
     121App    7.500218   122App    7.503070   218Ap     7.531196  
     123App    7.599162   124App    7.657804   219Ap     7.675929  
     220Ap     7.745889   125App    7.816725   221Ap     7.915085  
     126App    7.945730   222Ap     8.000262   223Ap     8.022088  
     224Ap     8.135064   225Ap     8.174766   226Ap     8.268064  
     227Ap     8.409405   228Ap     8.462972   229Ap     8.786148  
     230Ap     8.804599   231Ap     8.913517   232Ap     8.946137  
     233Ap     9.056764   234Ap     9.495047   235Ap     9.567395  
     236Ap     9.592621   237Ap     9.667325   238Ap     9.910460  
     239Ap     9.914323   240Ap    11.533301   241Ap    11.745455  
     242Ap    15.013499   243Ap    15.087724   244Ap    15.436591  
     127App   35.507732   245Ap    35.546918   246Ap    35.768467  
     247Ap    44.088263   248Ap    67.451030   249Ap    67.616902  
     250Ap    94.776801   251Ap    94.873451   252Ap    95.333879  
     253Ap   119.039640  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357402977915

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430009945654547
    Two-Electron Energy =                 227.8994269647863007
    Total Energy =                       -296.7435740297791540



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:   176.4601      Y:    89.0815      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -183.5189      Y:   -92.6458      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.0588      Y:    -3.5643      Z:     0.0000     Total:     7.9076

  Dipole Moment: [D]
     X:   -17.9416      Y:    -9.0595      Z:     0.0000     Total:    20.0992


*** tstop() called on g5 at Tue Mar 12 15:32:32 2019
Module time:
	user time   =      59.46 seconds =       0.99 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     291.93 seconds =       4.87 minutes
	system time =       4.77 seconds =       0.08 minutes
	total time  =        122 seconds =       2.03 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:32:32 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435740297791540 [Eh]
	 Singles Energy            =      -0.0000000000000088 [Eh]
	 Same-Spin Energy          =      -0.2128649156946972 [Eh]
	 Opposite-Spin Energy      =      -0.3841408466819392 [Eh]
	 Correlation Energy        =      -0.5970057623766453 [Eh]
	 Total Energy              =    -297.3405797921557792 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709549718982324 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4609690160183270 [Eh]
	 SCS Correlation Energy    =      -0.5319239879165683 [Eh]
	 SCS Total Energy          =    -297.2754980176957247 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:32:35 2019
Module time:
	user time   =      11.87 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =     303.80 seconds =       5.06 minutes
	system time =       5.15 seconds =       0.09 minutes
	total time  =        125 seconds =       2.08 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34057979215578)

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


*** tstart() called on g5
*** at Tue Mar 12 15:32:35 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7617821101E-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:  -241.08687818091263   -2.41087e+02   8.39829e-02 
   @DF-RHF iter   1:  -243.22984771273730   -2.14297e+00   1.06049e-02 
   @DF-RHF iter   2:  -243.36131778072607   -1.31470e-01   4.35252e-03 DIIS
   @DF-RHF iter   3:  -243.38524474875709   -2.39270e-02   1.01157e-03 DIIS
   @DF-RHF iter   4:  -243.38751361006376   -2.26886e-03   2.53736e-04 DIIS
   @DF-RHF iter   5:  -243.38766359300837   -1.49983e-04   9.29617e-05 DIIS
   @DF-RHF iter   6:  -243.38768860068677   -2.50077e-05   2.12895e-05 DIIS
   @DF-RHF iter   7:  -243.38768985666590   -1.25598e-06   5.92571e-06 DIIS
   @DF-RHF iter   8:  -243.38768994564262   -8.89767e-08   1.59687e-06 DIIS
   @DF-RHF iter   9:  -243.38768995233937   -6.69675e-09   4.44235e-07 DIIS
   @DF-RHF iter  10:  -243.38768995292645   -5.87079e-10   1.59232e-07 DIIS
   @DF-RHF iter  11:  -243.38768995299313   -6.66773e-11   4.46997e-08 DIIS
   @DF-RHF iter  12:  -243.38768995299984   -6.70752e-12   1.71989e-08 DIIS
   @DF-RHF iter  13:  -243.38768995300097   -1.13687e-12   6.11692e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793933     2Ap   -15.792207     3Ap   -15.792174  
       4Ap   -11.601162     5Ap   -11.447535     6Ap    -1.525513  
       7Ap    -1.389891     8Ap    -1.375792     9Ap    -1.136116  
      10Ap    -1.037924    11Ap    -0.980009    12Ap    -0.940728  
      13Ap    -0.865220    14Ap    -0.861659     1App   -0.827990  
      15Ap    -0.801315     2App   -0.746813    16Ap    -0.727925  
       3App   -0.623880     4App   -0.594427  

    Virtual:                                                              

      17Ap    -0.026421     5App    0.006144    18Ap     0.011027  
      19Ap     0.026317    20Ap     0.041795    21Ap     0.075439  
      22Ap     0.101545    23Ap     0.108567     6App    0.115256  
       7App    0.126811    24Ap     0.130645    25Ap     0.154164  
      26Ap     0.204414    27Ap     0.218115    28Ap     0.311268  
      29Ap     0.326467    30Ap     0.343408    31Ap     0.376143  
       8App    0.470425    32Ap     0.496633    33Ap     0.521357  
       9App    0.534254    34Ap     0.544044    35Ap     0.558715  
      36Ap     0.572627    37Ap     0.696601    38Ap     0.702518  
      10App    0.723474    39Ap     0.724376    40Ap     0.743274  
      41Ap     0.777678    11App    0.811006    42Ap     0.818812  
      12App    0.835310    43Ap     0.855834    44Ap     0.871643  
      45Ap     0.906469    13App    0.910535    46Ap     0.929571  
      14App    0.936322    15App    0.944486    47Ap     0.944762  
      48Ap     0.983012    49Ap     0.994220    16App    1.046752  
      50Ap     1.047932    51Ap     1.085470    52Ap     1.116422  
      53Ap     1.158451    54Ap     1.184703    17App    1.220019  
      55Ap     1.276350    18App    1.294910    56Ap     1.306070  
      19App    1.312325    20App    1.379725    21App    1.402937  
      57Ap     1.409761    58Ap     1.444821    59Ap     1.521842  
      22App    1.618320    23App    1.666705    60Ap     1.749138  
      61Ap     1.808888    24App    1.850505    62Ap     1.885287  
      25App    1.892663    63Ap     1.938145    26App    1.942323  
      64Ap     1.956263    65Ap     1.981028    66Ap     2.009542  
      67Ap     2.056697    27App    2.066172    68Ap     2.106080  
      69Ap     2.163695    70Ap     2.174671    71Ap     2.282735  
      72Ap     2.334349    28App    2.423638    73Ap     2.432415  
      74Ap     2.438302    75Ap     2.512022    76Ap     2.567483  
      29App    2.596671    77Ap     2.642944    30App    2.655002  
      31App    2.689652    32App    2.778405    78Ap     2.804063  
      33App    2.929120    34App    2.973183    79Ap     3.070771  
      35App    3.115727    80Ap     3.139382    81Ap     3.167778  
      82Ap     3.187841    83Ap     3.268411    84Ap     3.350819  
      85Ap     3.406396    86Ap     3.427607    87Ap     3.810978  
      88Ap     3.876949    36App    7.684627    89Ap     7.703994  
      90Ap     7.754385    91Ap     9.187644    37App   10.112927  
      92Ap    10.114692    38App   10.118861    93Ap    10.142519  
      94Ap    10.376555    39App   53.907809    95Ap    53.990808  
      96Ap    54.210093    97Ap   128.489884  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38768995300097

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9370171640111948
    Two-Electron Energy =                 266.1062953266828686
    Total Energy =                       -243.3876899530009723


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3492374517E-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:  -243.52188040683276   -2.43522e+02   1.33836e-02 
   @DF-RHF iter   1:  -243.66288737850235   -1.41007e-01   4.22565e-04 
   @DF-RHF iter   2:  -243.66380905728943   -9.21679e-04   7.45829e-05 DIIS
   @DF-RHF iter   3:  -243.66387130262228   -6.22453e-05   2.72230e-05 DIIS
   @DF-RHF iter   4:  -243.66388060161347   -9.29899e-06   6.96819e-06 DIIS
   @DF-RHF iter   5:  -243.66388152087751   -9.19264e-07   1.79298e-06 DIIS
   @DF-RHF iter   6:  -243.66388157007870   -4.92012e-08   6.64176e-07 DIIS
   @DF-RHF iter   7:  -243.66388157842289   -8.34419e-09   1.34347e-07 DIIS
   @DF-RHF iter   8:  -243.66388157875588   -3.32989e-10   5.40076e-08 DIIS
   @DF-RHF iter   9:  -243.66388157880976   -5.38876e-11   1.29228e-08 DIIS
   @DF-RHF iter  10:  -243.66388157881417   -4.40536e-12   5.17494e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789498     2Ap   -15.789413     3Ap   -15.787199  
       4Ap   -11.595707     5Ap   -11.440110     6Ap    -1.535183  
       7Ap    -1.400448     8Ap    -1.387123     9Ap    -1.142960  
      10Ap    -1.041980    11Ap    -0.976946    12Ap    -0.938322  
      13Ap    -0.861683    14Ap    -0.858956     1App   -0.826221  
      15Ap    -0.797577     2App   -0.745532    16Ap    -0.727177  
       3App   -0.622252     4App   -0.592843  

    Virtual:                                                              

      17Ap    -0.084009    18Ap    -0.062120    19Ap    -0.056894  
       5App   -0.050958    20Ap    -0.035128    21Ap    -0.029774  
      22Ap    -0.010570     6App   -0.009080    23Ap    -0.003431  
      24Ap     0.013077     7App    0.019600    25Ap     0.032967  
      26Ap     0.044145     8App    0.045392    27Ap     0.055827  
       9App    0.063489    28Ap     0.070938    10App    0.074528  
      29Ap     0.077934    30Ap     0.084735    11App    0.086812  
      31Ap     0.096861    12App    0.109342    32Ap     0.117389  
      33Ap     0.122463    13App    0.130443    34Ap     0.133317  
      35Ap     0.136693    14App    0.149953    36Ap     0.156495  
      37Ap     0.159200    38Ap     0.177076    39Ap     0.177859  
      15App    0.184936    40Ap     0.195016    16App    0.198576  
      41Ap     0.204228    42Ap     0.208090    17App    0.213817  
      43Ap     0.218629    44Ap     0.230816    45Ap     0.238965  
      18App    0.242529    46Ap     0.252055    19App    0.262480  
      47Ap     0.272387    48Ap     0.274913    49Ap     0.288699  
      50Ap     0.302472    20App    0.303652    51Ap     0.315081  
      21App    0.318943    52Ap     0.319995    22App    0.331328  
      53Ap     0.345249    54Ap     0.348084    23App    0.348269  
      55Ap     0.367329    56Ap     0.371698    57Ap     0.380134  
      24App    0.389270    58Ap     0.408351    59Ap     0.419231  
      25App    0.426336    60Ap     0.426435    61Ap     0.428437  
      62Ap     0.436346    26App    0.441802    63Ap     0.447002  
      64Ap     0.460866    65Ap     0.476217    27App    0.479332  
      66Ap     0.497401    67Ap     0.504675    68Ap     0.517433  
      69Ap     0.531889    28App    0.532251    29App    0.548048  
      70Ap     0.556543    30App    0.558905    71Ap     0.574305  
      31App    0.582005    72Ap     0.595282    32App    0.597861  
      33App    0.616760    73Ap     0.624518    74Ap     0.635430  
      34App    0.646965    75Ap     0.655434    76Ap     0.670119  
      35App    0.688290    77Ap     0.698319    78Ap     0.704506  
      79Ap     0.737344    36App    0.740661    80Ap     0.753341  
      81Ap     0.759593    82Ap     0.769029    83Ap     0.774496  
      37App    0.780293    38App    0.797187    84Ap     0.798375  
      85Ap     0.810128    86Ap     0.826995    87Ap     0.846458  
      88Ap     0.877372    89Ap     0.896077    90Ap     0.921243  
      39App    0.930701    91Ap     0.958079    92Ap     0.966172  
      40App    0.967320    93Ap     0.986462    41App    1.001208  
      94Ap     1.017899    95Ap     1.031530    96Ap     1.037004  
      97Ap     1.054629    42App    1.059556    43App    1.066222  
      98Ap     1.090663    44App    1.092821    45App    1.124192  
      99Ap     1.130852   100Ap     1.156069    46App    1.179510  
     101Ap     1.185583    47App    1.208097   102Ap     1.221204  
      48App    1.248422   103Ap     1.283421    49App    1.292683  
     104Ap     1.295085   105Ap     1.320016   106Ap     1.334448  
     107Ap     1.357730    50App    1.374165   108Ap     1.377157  
     109Ap     1.395159   110Ap     1.425268   111Ap     1.456093  
     112Ap     1.465863    51App    1.506502   113Ap     1.516718  
     114Ap     1.545960    52App    1.561735   115Ap     1.579129  
     116Ap     1.611236   117Ap     1.617830    53App    1.638679  
     118Ap     1.640613   119Ap     1.679685    54App    1.679742  
      55App    1.720223   120Ap     1.730811    56App    1.824460  
      57App    1.832457   121Ap     1.838674   122Ap     1.848438  
      58App    1.848654    59App    1.852079   123Ap     1.875243  
     124Ap     1.881053    60App    1.896442   125Ap     1.897738  
      61App    1.923848   126Ap     1.945074   127Ap     1.949487  
     128Ap     1.965504   129Ap     2.005243   130Ap     2.028958  
     131Ap     2.049258    62App    2.049312   132Ap     2.079501  
     133Ap     2.158524    63App    2.162203    64App    2.180438  
     134Ap     2.203304    65App    2.223608   135Ap     2.232842  
     136Ap     2.275626   137Ap     2.312948   138Ap     2.376782  
     139Ap     2.414033   140Ap     2.434769   141Ap     2.469510  
     142Ap     2.533534    66App    2.571545    67App    2.621544  
     143Ap     2.624897   144Ap     2.661400    68App    2.694697  
     145Ap     2.790907   146Ap     2.806439   147Ap     2.854159  
      69App    2.885596   148Ap     2.934314   149Ap     2.950862  
     150Ap     2.973939   151Ap     2.990591    70App    2.992469  
      71App    3.010214   152Ap     3.044518   153Ap     3.067367  
      72App    3.076398   154Ap     3.079072    73App    3.141513  
      74App    3.158538   155Ap     3.176285    75App    3.187302  
     156Ap     3.213353   157Ap     3.262626    76App    3.283354  
     158Ap     3.284622   159Ap     3.285560    77App    3.299318  
      78App    3.304777    79App    3.330726   160Ap     3.334238  
     161Ap     3.359019    80App    3.366825   162Ap     3.399741  
     163Ap     3.430485   164Ap     3.466516    81App    3.487443  
     165Ap     3.501035    82App    3.539429   166Ap     3.561884  
     167Ap     3.585141    83App    3.608629   168Ap     3.620721  
      84App    3.633221   169Ap     3.646348    85App    3.660214  
     170Ap     3.689799   171Ap     3.723602    86App    3.739896  
     172Ap     3.792868    87App    3.824442   173Ap     3.857161  
     174Ap     3.881090    88App    3.906833   175Ap     3.939429  
     176Ap     3.947714    89App    3.948957    90App    4.021347  
      91App    4.043554   177Ap     4.051999   178Ap     4.085408  
     179Ap     4.116009    92App    4.127609   180Ap     4.155424  
      93App    4.181633    94App    4.207103    95App    4.220385  
     181Ap     4.220662   182Ap     4.235179    96App    4.240498  
     183Ap     4.252358   184Ap     4.288449    97App    4.290435  
      98App    4.350149   185Ap     4.352534   186Ap     4.359441  
     187Ap     4.376089    99App    4.389861   188Ap     4.429644  
     189Ap     4.445203   100App    4.456607   190Ap     4.483155  
     191Ap     4.513569   192Ap     4.553227   193Ap     4.574922  
     194Ap     4.597135   195Ap     4.612199   196Ap     4.641671  
     101App    4.671311   197Ap     4.729750   198Ap     4.835319  
     199Ap     4.884878   200Ap     4.920958   201Ap     4.946830  
     102App    4.980913   103App    4.986850   202Ap     4.999624  
     104App    5.017839   203Ap     5.025976   204Ap     5.043810  
     105App    5.046275   106App    5.090086   107App    5.146644  
     205Ap     5.146657   108App    5.202607   206Ap     5.261518  
     109App    5.272677   207Ap     5.278442   208Ap     5.344362  
     209Ap     5.388579   110App    5.397417   111App    5.402661  
     210Ap     5.461423   211Ap     5.504214   112App    5.516354  
     212Ap     5.559216   113App    5.571660   213Ap     5.576491  
     114App    5.613828   214Ap     5.637247   215Ap     5.678705  
     115App    5.748882   216Ap     5.787364   116App    5.798139  
     217Ap     5.823691   117App    5.851654   118App    5.867324  
     218Ap     5.889510   219Ap     5.946452   220Ap     5.992596  
     119App    6.014922   221Ap     6.039819   120App    6.087464  
     222Ap     6.109734   223Ap     6.153387   224Ap     6.187514  
     225Ap     6.330212   226Ap     6.443376   227Ap     6.604444  
     228Ap     6.744907   229Ap     6.842020   230Ap     6.991036  
     231Ap     7.065021   232Ap     7.140857   233Ap     7.186634  
     234Ap     7.322376   121App    9.999362   235Ap    10.041914  
     122App   10.047050   236Ap    10.050596   123App   10.051838  
     237Ap    10.070910   124App   10.090342   238Ap    10.115244  
     239Ap    10.173619   240Ap    10.419844   125App   12.528423  
     241Ap    12.554357   126App   12.571935   242Ap    12.646375  
     243Ap    12.785269   244Ap    17.214937   245Ap    24.421740  
     246Ap    24.738862   247Ap    34.038124   248Ap    34.093614  
     249Ap    34.547946   127App   83.989354   250Ap    84.035127  
     251Ap    84.288873   252Ap    88.476001   253Ap   289.159218  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66388157881417

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4995686428537738
    Two-Electron Energy =                 266.3926551797122784
    Total Energy =                       -243.6638815788141414



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:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0106      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0271      Y:     1.4308      Z:     0.0000     Total:     1.4311


*** tstop() called on g5 at Tue Mar 12 15:32:57 2019
Module time:
	user time   =      63.07 seconds =       1.05 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =     366.90 seconds =       6.12 minutes
	system time =       5.94 seconds =       0.10 minutes
	total time  =        147 seconds =       2.45 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:32:57 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6638815788141699 [Eh]
	 Singles Energy            =      -0.0000000000001083 [Eh]
	 Same-Spin Energy          =      -0.2393267491305097 [Eh]
	 Opposite-Spin Energy      =      -0.8069161454627367 [Eh]
	 Correlation Energy        =      -1.0462428945933548 [Eh]
	 Total Energy              =    -244.7101244734075181 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797755830435032 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682993745552840 [Eh]
	 SCS Correlation Energy    =      -1.0480749575988957 [Eh]
	 SCS Total Energy          =    -244.7119565364130551 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:33:01 2019
Module time:
	user time   =      13.64 seconds =       0.23 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     380.54 seconds =       6.34 minutes
	system time =       6.45 seconds =       0.11 minutes
	total time  =        151 seconds =       2.52 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71012447340752)

   ==> 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 g5
*** at Tue Mar 12 15:33:01 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =  323.745552156160329

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7617821101E-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:  -288.44240867106146   -2.88442e+02   2.67898e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -427.38881965045107   -1.38946e+02   2.54031e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -407.39853687699917    1.99903e+01   2.26413e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -492.63379963384739   -8.52353e+01   1.37372e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -444.34959760526192    4.82842e+01   1.11073e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -517.92021017773948   -7.35706e+01   7.90483e-02 DIIS
   @DF-RHF iter   6:  -532.06040293982846   -1.41402e+01   4.55609e-02 DIIS
   @DF-RHF iter   7:  -539.78228501825504   -7.72188e+00   1.69996e-02 DIIS
   @DF-RHF iter   8:  -540.21326315974136   -4.30978e-01   4.29799e-03 DIIS
   @DF-RHF iter   9:  -540.23340956428353   -2.01464e-02   1.96117e-03 DIIS
   @DF-RHF iter  10:  -540.23881583539003   -5.40627e-03   1.15034e-03 DIIS
   @DF-RHF iter  11:  -540.24100053214465   -2.18470e-03   4.98076e-04 DIIS
   @DF-RHF iter  12:  -540.24158544577301   -5.84914e-04   8.98390e-05 DIIS
   @DF-RHF iter  13:  -540.24160748534587   -2.20396e-05   3.22960e-05 DIIS
   @DF-RHF iter  14:  -540.24161182806540   -4.34272e-06   1.38920e-05 DIIS
   @DF-RHF iter  15:  -540.24161252765180   -6.99586e-07   4.64276e-06 DIIS
   @DF-RHF iter  16:  -540.24161261404754   -8.63957e-08   1.21967e-06 DIIS
   @DF-RHF iter  17:  -540.24161261949246   -5.44492e-09   3.19155e-07 DIIS
   @DF-RHF iter  18:  -540.24161261982624   -3.33785e-10   1.18130e-07 DIIS
   @DF-RHF iter  19:  -540.24161261988456   -5.83213e-11   3.11892e-08 DIIS
   @DF-RHF iter  20:  -540.24161261988809   -3.52429e-12   1.06943e-08 DIIS
   @DF-RHF iter  21:  -540.24161261988888   -7.95808e-13   3.51675e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.662894     2Ap   -15.645019     3Ap   -15.608488  
       4Ap   -11.450632     5Ap   -11.331530     6Ap    -7.592369  
       7Ap    -5.442092     8Ap    -5.440583     1App   -5.439838  
       9Ap    -2.136212    10Ap    -2.135629     2App   -2.134837  
       3App   -2.133533    11Ap    -2.133471    12Ap    -1.378810  
      13Ap    -1.249178    14Ap    -1.219680    15Ap    -1.006241  
      16Ap    -0.899008    17Ap    -0.836723    18Ap    -0.789417  
      19Ap    -0.761382    20Ap    -0.729083     4App   -0.693112  
      21Ap    -0.686151    22Ap    -0.663818     5App   -0.616925  
      23Ap    -0.609151     6App   -0.481979     7App   -0.441912  
      24Ap    -0.269973    25Ap    -0.261483     8App   -0.257917  

    Virtual:                                                              

      26Ap     0.111576    27Ap     0.144638     9App    0.149827  
      28Ap     0.176707    29Ap     0.195892    30Ap     0.218658  
      10App    0.222598    31Ap     0.239918    32Ap     0.305976  
      33Ap     0.340501    34Ap     0.386822    35Ap     0.457092  
      36Ap     0.465930    37Ap     0.503932    38Ap     0.567721  
      11App    0.588999    39Ap     0.625903    40Ap     0.642029  
      12App    0.656607    41Ap     0.657415    13App    0.687499  
      42Ap     0.689301    43Ap     0.692864    44Ap     0.699964  
      14App    0.718082    45Ap     0.735532    15App    0.736174  
      46Ap     0.751940    47Ap     0.786014    48Ap     0.809925  
      49Ap     0.831274    16App    0.834807    50Ap     0.860987  
      51Ap     0.880016    52Ap     0.902706    17App    0.953984  
      53Ap     0.976076    54Ap     0.991850    18App    1.007563  
      55Ap     1.065476    56Ap     1.075185    19App    1.076305  
      57Ap     1.117404    58Ap     1.196311    59Ap     1.253170  
      60Ap     1.315008    20App    1.346009    61Ap     1.356088  
      21App    1.419099    62Ap     1.453689    22App    1.475894  
      23App    1.530306    63Ap     1.552060    24App    1.554600  
      64Ap     1.583862    65Ap     1.647260    25App    1.728727  
      26App    1.799887    66Ap     1.878074    67Ap     1.972458  
      27App    1.976708    68Ap     2.010786    28App    2.023963  
      69Ap     2.059181    70Ap     2.096636    29App    2.098773  
      71Ap     2.114235    72Ap     2.148930    73Ap     2.193144  
      30App    2.194353    74Ap     2.249909    75Ap     2.299752  
      76Ap     2.324432    77Ap     2.426761    78Ap     2.465327  
      31App    2.546754    79Ap     2.558820    80Ap     2.599731  
      81Ap     2.645237    82Ap     2.708066    32App    2.746420  
      83Ap     2.785919    33App    2.798280    34App    2.840343  
      35App    2.917964    84Ap     2.925500    36App    3.069031  
      37App    3.124690    85Ap     3.195891    38App    3.239166  
      86Ap     3.267329    87Ap     3.307188    88Ap     3.352861  
      89Ap     3.410963    90Ap     3.498216    91Ap     3.565437  
      92Ap     3.568942    93Ap     3.964763    94Ap     4.026171  
      39App   19.279326    95Ap    19.326234    96Ap    19.450916  
      97Ap    56.616779  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24161261988888

   => Energetics <=

    Nuclear Repulsion Energy =            323.7455521561603291
    One-Electron Energy =               -1491.6961840245887743
    Two-Electron Energy =                 627.7090192485395619
    Total Energy =                       -540.2416126198888833


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =  323.745552156160329

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3492374517E-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:  -540.38069134207285   -5.40381e+02   1.34531e-02 
   @DF-RHF iter   1:  -540.53043594675830   -1.49745e-01   4.44154e-04 
   @DF-RHF iter   2:  -540.53194801504503   -1.51207e-03   8.90277e-05 DIIS
   @DF-RHF iter   3:  -540.53207547157092   -1.27457e-04   3.75579e-05 DIIS
   @DF-RHF iter   4:  -540.53209442456273   -1.89530e-05   9.95200e-06 DIIS
   @DF-RHF iter   5:  -540.53209723261079   -2.80805e-06   3.24687e-06 DIIS
   @DF-RHF iter   6:  -540.53209742832462   -1.95714e-07   1.04412e-06 DIIS
   @DF-RHF iter   7:  -540.53209746060054   -3.22759e-08   2.36915e-07 DIIS
   @DF-RHF iter   8:  -540.53209746193477   -1.33423e-09   9.46440e-08 DIIS
   @DF-RHF iter   9:  -540.53209746217476   -2.39993e-10   2.75340e-08 DIIS
   @DF-RHF iter  10:  -540.53209746219716   -2.23963e-11   1.06668e-08 DIIS
   @DF-RHF iter  11:  -540.53209746219977   -2.61480e-12   2.86509e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.657872     2Ap   -15.643427     3Ap   -15.605967  
       4Ap   -11.445613     5Ap   -11.323213     6Ap    -7.608403  
       7Ap    -5.456976     8Ap    -5.456675     1App   -5.456341  
       9Ap    -2.151374    10Ap    -2.151069     2App   -2.150665  
       3App   -2.150366    11Ap    -2.150353    12Ap    -1.388966  
      13Ap    -1.260324    14Ap    -1.231360    15Ap    -1.013153  
      16Ap    -0.902999    17Ap    -0.835044    18Ap    -0.787127  
      19Ap    -0.771374    20Ap    -0.725970     4App   -0.691523  
      21Ap    -0.687830    22Ap    -0.659971     5App   -0.614498  
      23Ap    -0.607466     6App   -0.480099     7App   -0.441250  
      24Ap    -0.282531    25Ap    -0.274588     8App   -0.270991  

    Virtual:                                                              

      26Ap     0.027794    27Ap     0.051005    28Ap     0.074914  
       9App    0.084392    29Ap     0.085813    30Ap     0.093428  
      31Ap     0.096715    10App    0.115041    32Ap     0.123452  
      11App    0.125506    33Ap     0.131302    34Ap     0.155413  
      35Ap     0.163748    12App    0.164179    36Ap     0.180332  
      13App    0.186849    14App    0.207716    37Ap     0.208242  
      38Ap     0.214289    15App    0.215665    39Ap     0.225377  
      40Ap     0.242270    16App    0.242328    41Ap     0.249042  
      42Ap     0.263170    17App    0.264833    43Ap     0.267678  
      44Ap     0.281522    45Ap     0.286652    46Ap     0.290964  
      18App    0.293863    47Ap     0.308293    48Ap     0.318702  
      19App    0.320517    49Ap     0.325528    20App    0.333844  
      50Ap     0.340066    51Ap     0.346580    21App    0.351876  
      52Ap     0.358162    53Ap     0.370763    22App    0.374511  
      54Ap     0.385943    55Ap     0.394820    56Ap     0.407260  
      57Ap     0.414394    23App    0.417526    58Ap     0.421497  
      24App    0.426966    25App    0.440326    59Ap     0.446995  
      26App    0.447875    60Ap     0.453543    61Ap     0.465064  
      27App    0.470352    62Ap     0.470867    63Ap     0.480189  
      64Ap     0.493812    28App    0.503210    65Ap     0.511161  
      66Ap     0.530624    67Ap     0.534791    68Ap     0.540722  
      69Ap     0.544226    29App    0.547740    70Ap     0.557381  
      71Ap     0.566887    30App    0.570184    31App    0.576291  
      72Ap     0.579525    73Ap     0.589324    74Ap     0.595971  
      32App    0.603240    75Ap     0.624417    76Ap     0.649602  
      33App    0.659805    34App    0.666930    77Ap     0.670874  
      78Ap     0.695197    79Ap     0.697226    35App    0.702880  
      36App    0.727145    80Ap     0.728750    81Ap     0.731613  
      82Ap     0.746354    37App    0.747763    83Ap     0.762660  
      84Ap     0.817240    85Ap     0.820622    38App    0.823554  
      86Ap     0.858895    39App    0.860391    87Ap     0.874783  
      88Ap     0.888275    89Ap     0.892683    90Ap     0.900063  
      40App    0.915125    91Ap     0.926105    41App    0.932463  
      92Ap     0.951914    93Ap     0.971027    94Ap     1.001318  
      95Ap     1.030079    96Ap     1.050908    42App    1.052545  
      97Ap     1.084696    43App    1.091192    98Ap     1.096002  
      99Ap     1.112357    44App    1.120979   100Ap     1.133503  
     101Ap     1.156488   102Ap     1.171871    45App    1.173318  
     103Ap     1.183650    46App    1.193189   104Ap     1.209409  
     105Ap     1.214495    47App    1.219096    48App    1.222325  
      49App    1.249811    50App    1.253939   106Ap     1.254722  
     107Ap     1.260599   108Ap     1.266234   109Ap     1.285353  
      51App    1.293447   110Ap     1.294179   111Ap     1.321602  
      52App    1.340421   112Ap     1.354760   113Ap     1.366981  
      53App    1.367694    54App    1.421283   114Ap     1.425356  
      55App    1.428261   115Ap     1.441262   116Ap     1.457382  
      56App    1.508648   117Ap     1.510470   118Ap     1.517225  
     119Ap     1.537386   120Ap     1.556690    57App    1.575055  
     121Ap     1.597594   122Ap     1.619202   123Ap     1.645961  
      58App    1.647093   124Ap     1.671095   125Ap     1.696559  
      59App    1.718743   126Ap     1.721801   127Ap     1.751653  
     128Ap     1.755911   129Ap     1.762168    60App    1.767423  
     130Ap     1.812626    61App    1.843474   131Ap     1.845781  
      62App    1.856689    63App    1.892337   132Ap     1.907739  
      64App    1.943495   133Ap     1.963916    65App    1.999664  
     134Ap     2.000514    66App    2.037461   135Ap     2.037948  
     136Ap     2.062136   137Ap     2.100624   138Ap     2.131206  
      67App    2.136546   139Ap     2.138525   140Ap     2.147502  
     141Ap     2.202849   142Ap     2.275801    68App    2.304009  
     143Ap     2.395145   144Ap     2.404634   145Ap     2.492987  
     146Ap     2.540343   147Ap     2.558964   148Ap     2.627079  
     149Ap     2.677702    69App    2.713765    70App    2.771220  
     150Ap     2.777992    71App    2.831156   151Ap     2.915402  
     152Ap     2.939606   153Ap     2.985252    72App    3.005115  
     154Ap     3.059172   155Ap     3.077085    73App    3.108380  
     156Ap     3.116131   157Ap     3.131283    74App    3.145192  
     158Ap     3.181881   159Ap     3.204159    75App    3.219529  
     160Ap     3.225673    76App    3.261470    77App    3.281452  
     161Ap     3.314503    78App    3.333090   162Ap     3.341680  
     163Ap     3.404866   164Ap     3.419938    79App    3.421110  
      80App    3.429711   165Ap     3.430808    81App    3.446954  
     166Ap     3.459769    82App    3.471371   167Ap     3.480363  
      83App    3.511120   168Ap     3.528541   169Ap     3.559016  
     170Ap     3.595669    84App    3.600010   171Ap     3.604535  
      85App    3.608695    86App    3.614197   172Ap     3.619000  
      87App    3.629102   173Ap     3.647678    88App    3.682609  
     174Ap     3.698707   175Ap     3.711990   176Ap     3.728563  
     177Ap     3.744033    89App    3.760831    90App    3.784447  
     178Ap     3.797999    91App    3.802565   179Ap     3.806165  
     180Ap     3.848007   181Ap     3.876016    92App    3.888359  
     182Ap     3.932843    93App    3.962911   183Ap     4.005088  
      94App    4.043643   184Ap     4.054029   185Ap     4.076458  
     186Ap     4.100559    95App    4.117042    96App    4.153480  
      97App    4.192119   187Ap     4.194767   188Ap     4.233559  
      98App    4.271594   189Ap     4.276773   190Ap     4.294841  
      99App    4.311445   100App    4.339261   191Ap     4.356791  
     192Ap     4.362594   101App    4.362810   102App    4.399917  
     193Ap     4.401387   103App    4.430303   194Ap     4.451344  
     104App    4.493221   195Ap     4.496586   196Ap     4.521161  
     105App    4.524082   197Ap     4.567619   106App    4.577345  
     198Ap     4.578241   199Ap     4.619975   200Ap     4.648306  
     201Ap     4.697519   202Ap     4.714990   203Ap     4.736996  
     204Ap     4.750073   205Ap     4.783437   107App    4.792718  
     206Ap     4.878432   207Ap     4.959115   208Ap     5.022787  
     209Ap     5.051009   210Ap     5.073410   108App    5.112635  
     211Ap     5.142179   109App    5.149182   110App    5.153446  
     212Ap     5.167197   213Ap     5.181980   111App    5.189245  
     214Ap     5.229096   112App    5.253739   113App    5.286639  
     215Ap     5.305639   114App    5.333355   216Ap     5.400044  
     115App    5.400857   217Ap     5.407330   218Ap     5.500288  
     219Ap     5.517006   116App    5.537170   117App    5.547878  
     220Ap     5.594822   221Ap     5.642431   118App    5.660122  
     119App    5.688646   222Ap     5.700253   223Ap     5.716465  
     120App    5.750607   224Ap     5.765409   225Ap     5.821005  
     121App    5.891950   226Ap     5.922418   122App    5.947342  
     227Ap     5.967769   123App    5.974780   124App    6.011729  
     228Ap     6.016988   229Ap     6.101210   230Ap     6.146270  
     125App    6.172763   231Ap     6.189653   126App    6.235033  
     232Ap     6.246133   233Ap     6.294797   234Ap     6.332645  
     235Ap     6.482748   236Ap     6.590881   237Ap     6.755304  
     238Ap     6.887107   239Ap     6.992010   240Ap     7.153466  
     241Ap     7.213922   242Ap     7.277764   243Ap     7.356196  
     244Ap     7.474691   245Ap    24.570433   246Ap    24.856972  
     247Ap    34.177536   248Ap    34.256728   249Ap    34.701115  
     127App   35.364526   250Ap    35.403544   251Ap    35.625253  
     252Ap    43.945123   253Ap   118.896459  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53209746219977

   => Energetics <=

    Nuclear Repulsion Energy =            323.7455521561603291
    One-Electron Energy =               -1491.8845440880256774
    Two-Electron Energy =                 627.6068944696655763
    Total Energy =                       -540.5320974621997721



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:   176.4601      Y:    89.0815      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -181.8685      Y:   -91.3478      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.4083      Y:    -2.2663      Z:     0.0000     Total:     5.8640

  Dipole Moment: [D]
     X:   -13.7466      Y:    -5.7604      Z:     0.0000     Total:    14.9047


*** tstop() called on g5 at Tue Mar 12 15:33:24 2019
Module time:
	user time   =      69.07 seconds =       1.15 minutes
	system time =       0.93 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     449.64 seconds =       7.49 minutes
	system time =       7.38 seconds =       0.12 minutes
	total time  =        174 seconds =       2.90 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:33:25 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5320974621997721 [Eh]
	 Singles Energy            =      -0.0000000000000522 [Eh]
	 Same-Spin Energy          =      -0.4605681002939804 [Eh]
	 Opposite-Spin Energy      =      -1.1994921486665675 [Eh]
	 Correlation Energy        =      -1.6600602489606000 [Eh]
	 Total Energy              =    -542.1921577111603483 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1535227000979935 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4393905783998810 [Eh]
	 SCS Correlation Energy    =      -1.5929132784979267 [Eh]
	 SCS Total Energy          =    -542.1250107406976895 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:33:30 2019
Module time:
	user time   =      16.74 seconds =       0.28 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     466.48 seconds =       7.77 minutes
	system time =       8.02 seconds =       0.13 minutes
	total time  =        180 seconds =       3.00 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19215771116035)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050704265563        0.000000000000        0.000000000000
        2     -542.192157711160      -88.763380919847      -88.763380919847

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 2.1   -88.763381
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 g5
*** at Tue Mar 12 15:33:30 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7645139576E-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:   -30.96810946074896   -3.09681e+01   2.60433e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -168.98947331207768   -1.38021e+02   2.77650e-01 
   @DF-RHF iter   2:  -290.05784874226657   -1.21068e+02   1.55506e-01 DIIS
   @DF-RHF iter   3:  -295.25005491100086   -5.19221e+00   3.16972e-02 DIIS
   @DF-RHF iter   4:  -296.68145494808294   -1.43140e+00   7.69470e-03 DIIS
   @DF-RHF iter   5:  -296.72437321102365   -4.29183e-02   1.39086e-03 DIIS
   @DF-RHF iter   6:  -296.72674189843065   -2.36869e-03   1.65474e-04 DIIS
   @DF-RHF iter   7:  -296.72680736835457   -6.54699e-05   2.57446e-05 DIIS
   @DF-RHF iter   8:  -296.72681090203440   -3.53368e-06   5.50222e-06 DIIS
   @DF-RHF iter   9:  -296.72681103043533   -1.28401e-07   7.00504e-07 DIIS
   @DF-RHF iter  10:  -296.72681103295821   -2.52288e-09   2.52875e-07 DIIS
   @DF-RHF iter  11:  -296.72681103319121   -2.33001e-10   2.96098e-08 DIIS
   @DF-RHF iter  12:  -296.72681103319599   -4.77485e-12   4.55989e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437888     2Ap    -5.286409     3Ap    -5.286224  
       1App   -5.286132     4Ap    -1.979940     5Ap    -1.979903  
       2App   -1.979824     3App   -1.979625     6Ap    -1.979613  
       7Ap    -0.584472     4App   -0.105993     8Ap    -0.105756  
       9Ap    -0.104982  

    Virtual:                                                              

      10Ap     0.186637    11Ap     0.238434    12Ap     0.290821  
       5App    0.325229    13Ap     0.333083    14Ap     0.348143  
      15Ap     0.416840    16Ap     0.442192    17Ap     0.471954  
       6App    0.509170    18Ap     0.519004    19Ap     0.583911  
       7App    0.620949    20Ap     0.624439    21Ap     0.641601  
      22Ap     0.704878    23Ap     0.718214     8App    0.725049  
      24Ap     0.778168    25Ap     0.803219     9App    0.806881  
      10App    0.832908    26Ap     0.840494    27Ap     0.860465  
      28Ap     0.880301    11App    0.889252    12App    0.891436  
      29Ap     0.893482    30Ap     0.901990    31Ap     0.951041  
      13App    0.979886    32Ap     1.040651    33Ap     1.085046  
      34Ap     1.116083    35Ap     1.174166    36Ap     1.232458  
      37Ap     1.290353    38Ap     1.349777    39Ap     1.391030  
      14App    1.615125    40Ap     1.687632    41Ap     1.756766  
      42Ap     1.826461    43Ap     1.875769    44Ap     1.895545  
      45Ap     1.955753    46Ap     1.963919    15App    2.040369  
      47Ap     2.061485    16App    2.129064    48Ap     2.178277  
      49Ap     2.207719    17App    2.215817    18App    2.244574  
      50Ap     2.273591    19App    2.275544    20App    2.348931  
      51Ap     2.359089    21App    2.394670    52Ap     2.400923  
      53Ap     2.427535    54Ap     2.484838    55Ap     2.501104  
      22App    2.505646    56Ap     2.551072    23App    2.572908  
      57Ap     2.695161    58Ap     2.744188    59Ap     2.789439  
      24App    2.803438    60Ap     2.817690    25App    2.956640  
      61Ap     2.969941    26App    2.979048    62Ap     3.053518  
      63Ap     3.084406    64Ap     3.184681    27App    3.223176  
      65Ap     3.267689    66Ap     3.310699    67Ap     3.323739  
      68Ap     3.379495    69Ap     3.461263    70Ap     3.539410  
      28App    3.545243    71Ap     3.615661    72Ap     3.699260  
      73Ap     3.992468    29App    4.018988    30App    4.065122  
      31App    4.118168    32App    4.155749    33App    4.173173  
      34App    4.252453    35App    4.336469    74Ap     4.367067  
      75Ap     4.441259    36App    4.466677    76Ap     4.467101  
      37App    4.492230    77Ap     4.560297    78Ap     4.721003  
      79Ap     4.882938    80Ap     4.987242    81Ap     5.089508  
      82Ap     5.146880    38App    5.265047    83Ap     5.297651  
      84Ap     5.518985    85Ap     5.944773    86Ap     6.275200  
      87Ap     6.340754    88Ap     6.415261    89Ap     6.461676  
      39App   19.431599    90Ap    19.469699    91Ap    19.555633  
      92Ap    19.589441    93Ap    19.764896    94Ap    26.802279  
      95Ap    26.924057    96Ap    27.062996    97Ap    56.762938  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72681103319599

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2600983443430778
    Two-Electron Energy =                 228.5332873111470633
    Total Energy =                       -296.7268110331959861


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3584991240E-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:  -296.73127931990882   -2.96731e+02   1.15414e-03 
   @DF-RHF iter   1:  -296.74240965434910   -1.11303e-02   1.57386e-04 
   @DF-RHF iter   2:  -296.74342993049788   -1.02028e-03   4.96803e-05 DIIS
   @DF-RHF iter   3:  -296.74356852715380   -1.38597e-04   1.42270e-05 DIIS
   @DF-RHF iter   4:  -296.74357313159823   -4.60444e-06   4.48437e-06 DIIS
   @DF-RHF iter   5:  -296.74357381383840   -6.82240e-07   9.97260e-07 DIIS
   @DF-RHF iter   6:  -296.74357385488190   -4.10435e-08   4.78121e-07 DIIS
   @DF-RHF iter   7:  -296.74357386377665   -8.89474e-09   6.04029e-08 DIIS
   @DF-RHF iter   8:  -296.74357386402431   -2.47667e-10   1.03573e-08 DIIS
   @DF-RHF iter   9:  -296.74357386402698   -2.67164e-12   2.60669e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464591     2Ap    -5.312776     1App   -5.312775  
       3Ap    -5.312774     4Ap    -2.006676     5Ap    -2.006675  
       2App   -2.006675     6Ap    -2.006669     3App   -2.006668  
       7Ap    -0.607664     4App   -0.126063     8Ap    -0.126038  
       9Ap    -0.126021  

    Virtual:                                                              

      10Ap     0.127957    11Ap     0.156307    12Ap     0.176349  
       5App    0.182583    13Ap     0.186847    14Ap     0.196842  
       6App    0.216779    15Ap     0.217053    16Ap     0.239648  
      17Ap     0.254127    18Ap     0.265636     7App    0.278338  
      19Ap     0.288370     8App    0.299262    20Ap     0.303630  
      21Ap     0.319804    22Ap     0.328137     9App    0.333042  
      23Ap     0.340132    10App    0.345562    24Ap     0.351204  
      11App    0.363926    25Ap     0.370158    26Ap     0.376186  
      27Ap     0.389766    12App    0.389936    28Ap     0.397061  
      29Ap     0.409418    30Ap     0.418281    13App    0.436265  
      31Ap     0.437297    14App    0.439149    32Ap     0.442018  
      15App    0.451212    33Ap     0.469558    34Ap     0.476266  
      35Ap     0.483039    16App    0.495605    36Ap     0.501820  
      17App    0.501880    37Ap     0.504890    38Ap     0.519932  
      39Ap     0.545441    18App    0.549323    40Ap     0.554333  
      19App    0.555156    41Ap     0.569059    20App    0.572232  
      42Ap     0.572767    43Ap     0.591841    21App    0.600502  
      44Ap     0.610524    45Ap     0.620761    46Ap     0.622836  
      22App    0.625230    47Ap     0.639870    48Ap     0.658861  
      23App    0.663144    49Ap     0.672075    50Ap     0.681074  
      51Ap     0.687349    52Ap     0.699869    24App    0.700288  
      53Ap     0.703537    54Ap     0.716787    25App    0.719509  
      26App    0.730751    27App    0.747120    55Ap     0.752350  
      56Ap     0.771875    28App    0.784831    57Ap     0.787164  
      29App    0.787178    58Ap     0.816306    59Ap     0.823475  
      60Ap     0.835200    30App    0.835837    61Ap     0.853405  
      62Ap     0.858375    31App    0.859599    63Ap     0.869909  
      64Ap     0.877952    65Ap     0.900594    32App    0.910806  
      66Ap     0.910897    67Ap     0.926549    33App    0.938790  
      68Ap     0.954712    69Ap     1.003207    70Ap     1.008719  
      34App    1.025123    35App    1.029010    71Ap     1.041185  
      72Ap     1.058854    73Ap     1.073342    74Ap     1.096343  
      75Ap     1.140337    76Ap     1.142151    36App    1.147010  
      77Ap     1.191078    78Ap     1.225672    79Ap     1.295228  
      80Ap     1.312017    81Ap     1.338182    37App    1.348260  
      38App    1.375859    82Ap     1.384961    39App    1.385645  
      83Ap     1.391293    84Ap     1.397510    40App    1.398082  
      41App    1.419900    85Ap     1.422234    86Ap     1.436912  
      87Ap     1.438738    42App    1.441334    88Ap     1.468881  
      43App    1.485208    89Ap     1.497041    90Ap     1.509503  
      44App    1.511728    91Ap     1.521788    45App    1.546182  
      92Ap     1.553197    46App    1.572472    93Ap     1.577648  
      94Ap     1.603857    95Ap     1.614893    96Ap     1.625442  
      47App    1.641495    48App    1.642666    97Ap     1.652540  
      98Ap     1.660718    49App    1.674275    99Ap     1.685335  
     100Ap     1.690494    50App    1.720603   101Ap     1.723329  
     102Ap     1.730885   103Ap     1.742306    51App    1.743600  
      52App    1.755933   104Ap     1.769852    53App    1.785726  
     105Ap     1.789985   106Ap     1.818617   107Ap     1.835424  
      54App    1.837034   108Ap     1.861323   109Ap     1.885596  
     110Ap     1.901926    55App    1.925031   111Ap     1.930037  
     112Ap     1.935038   113Ap     1.954589   114Ap     1.972069  
      56App    1.991638    57App    2.036201   115Ap     2.044071  
      58App    2.049294   116Ap     2.058103   117Ap     2.090324  
      59App    2.093301   118Ap     2.110151   119Ap     2.155024  
     120Ap     2.161771    60App    2.186322   121Ap     2.207579  
     122Ap     2.247674    61App    2.262608   123Ap     2.282518  
      62App    2.321047   124Ap     2.368907   125Ap     2.422636  
      63App    2.493258   126Ap     2.505195    64App    2.529738  
     127Ap     2.535230   128Ap     2.593453   129Ap     2.615606  
     130Ap     2.628739   131Ap     2.699620    65App    2.722995  
     132Ap     2.744180    66App    2.795943   133Ap     2.875311  
     134Ap     2.918739   135Ap     3.017897   136Ap     3.036310  
     137Ap     3.171978   138Ap     3.226004   139Ap     3.259881  
     140Ap     3.365461   141Ap     3.390266   142Ap     3.602330  
     143Ap     3.647215    67App    3.727231    68App    3.749901  
     144Ap     3.751654    69App    3.756289    70App    3.784294  
     145Ap     3.788743   146Ap     3.789969    71App    3.808844  
     147Ap     3.835932    72App    3.856193    73App    3.938575  
     148Ap     3.942771    74App    3.964605    75App    3.981027  
     149Ap     4.012305   150Ap     4.025003    76App    4.030272  
     151Ap     4.040761    77App    4.063005    78App    4.123561  
      79App    4.128151   152Ap     4.153973   153Ap     4.173000  
     154Ap     4.195079   155Ap     4.247550    80App    4.283340  
     156Ap     4.289939   157Ap     4.321743   158Ap     4.334661  
     159Ap     4.356672    81App    4.358787    82App    4.438174  
     160Ap     4.444590    83App    4.474933   161Ap     4.499142  
      84App    4.508534   162Ap     4.513061   163Ap     4.559027  
      85App    4.590288   164Ap     4.628554   165Ap     4.668284  
      86App    4.693982   166Ap     4.709038    87App    4.712464  
     167Ap     4.724990    88App    4.738322    89App    4.760961  
     168Ap     4.773695    90App    4.806275   169Ap     4.811577  
     170Ap     4.826190    91App    4.830136   171Ap     4.841518  
     172Ap     4.854217   173Ap     4.886384    92App    4.892640  
      93App    4.899787    94App    4.946913   174Ap     4.948399  
      95App    4.955254   175Ap     4.971754    96App    4.974537  
      97App    4.986238   176Ap     4.993193   177Ap     4.996108  
      98App    5.003566   178Ap     5.023196    99App    5.043796  
     179Ap     5.047187   180Ap     5.072909   181Ap     5.107431  
     100App    5.119820   101App    5.167719   182Ap     5.173070  
     183Ap     5.191123   102App    5.237389   184Ap     5.254370  
     185Ap     5.271924   186Ap     5.280721   187Ap     5.318794  
     103App    5.340755   188Ap     5.341387   189Ap     5.380873  
     190Ap     5.398019   191Ap     5.451720   192Ap     5.497977  
     193Ap     5.532443   104App    5.539723   194Ap     5.575590  
     195Ap     5.594829   196Ap     5.665813   197Ap     5.699959  
     198Ap     5.759529   199Ap     5.850777   200Ap     5.906665  
     201Ap     5.927071   202Ap     5.988542   105App    6.025270  
     203Ap     6.036384   106App    6.143452   204Ap     6.184324  
     205Ap     6.266988   206Ap     6.282927   107App    6.293518  
     108App    6.381121   207Ap     6.422967   109App    6.440835  
     110App    6.529471   111App    6.535586   208Ap     6.539749  
     112App    6.591280   209Ap     6.637209   113App    6.679398  
     210Ap     6.684396   114App    6.836604   211Ap     6.842251  
     212Ap     6.858452   115App    6.865301   213Ap     6.999360  
     214Ap     7.045521   116App    7.122379   215Ap     7.178215  
     216Ap     7.210813   117App    7.278525   118App    7.378968  
     217Ap     7.386142   119App    7.406155   120App    7.448051  
     121App    7.496161   122App    7.499321   218Ap     7.527288  
     123App    7.595248   124App    7.650423   219Ap     7.672648  
     220Ap     7.742824   125App    7.814271   221Ap     7.911243  
     126App    7.944363   222Ap     7.997342   223Ap     8.019414  
     224Ap     8.130668   225Ap     8.171044   226Ap     8.264616  
     227Ap     8.406444   228Ap     8.458105   229Ap     8.781758  
     230Ap     8.798558   231Ap     8.910499   232Ap     8.942752  
     233Ap     9.050655   234Ap     9.492817   235Ap     9.558830  
     236Ap     9.589053   237Ap     9.661913   238Ap     9.903624  
     239Ap     9.911066   240Ap    11.531870   241Ap    11.741316  
     242Ap    15.010734   243Ap    15.082533   244Ap    15.431250  
     127App   35.506009   245Ap    35.540250   246Ap    35.756088  
     247Ap    44.069158   248Ap    67.447468   249Ap    67.614900  
     250Ap    94.773526   251Ap    94.867247   252Ap    95.327008  
     253Ap   119.034707  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357386402698

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430126517388999
    Two-Electron Energy =                 227.8994387877118868
    Total Energy =                       -296.7435738640269847



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:   181.1764      Y:    89.3578      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -188.4239      Y:   -92.9331      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.2475      Y:    -3.5753      Z:     0.0000     Total:     8.0815

  Dipole Moment: [D]
     X:   -18.4214      Y:    -9.0876      Z:     0.0000     Total:    20.5410


*** tstop() called on g5 at Tue Mar 12 15:33:53 2019
Module time:
	user time   =      59.69 seconds =       0.99 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     526.59 seconds =       8.78 minutes
	system time =       8.65 seconds =       0.14 minutes
	total time  =        203 seconds =       3.38 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:33:53 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435738640269847 [Eh]
	 Singles Energy            =      -0.0000000000000087 [Eh]
	 Same-Spin Energy          =      -0.2127270963635075 [Eh]
	 Opposite-Spin Energy      =      -0.3836488036928896 [Eh]
	 Correlation Energy        =      -0.5963759000564057 [Eh]
	 Total Energy              =    -297.3399497640833715 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709090321211691 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4603785644314675 [Eh]
	 SCS Correlation Energy    =      -0.5312875965526452 [Eh]
	 SCS Total Energy          =    -297.2748614605796433 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:33:57 2019
Module time:
	user time   =      12.02 seconds =       0.20 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     538.62 seconds =       8.98 minutes
	system time =       9.08 seconds =       0.15 minutes
	total time  =        207 seconds =       3.45 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33994976408337)

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


*** tstart() called on g5
*** at Tue Mar 12 15:33:57 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7645139576E-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:  -241.08827772998163   -2.41088e+02   8.29597e-02 
   @DF-RHF iter   1:  -243.22982640708699   -2.14155e+00   1.03487e-02 
   @DF-RHF iter   2:  -243.36129445935919   -1.31468e-01   4.27631e-03 DIIS
   @DF-RHF iter   3:  -243.38521616607454   -2.39217e-02   1.01859e-03 DIIS
   @DF-RHF iter   4:  -243.38748494936337   -2.26878e-03   2.53795e-04 DIIS
   @DF-RHF iter   5:  -243.38763498016115   -1.50031e-04   9.23021e-05 DIIS
   @DF-RHF iter   6:  -243.38765998189061   -2.50017e-05   2.11375e-05 DIIS
   @DF-RHF iter   7:  -243.38766123674128   -1.25485e-06   5.92464e-06 DIIS
   @DF-RHF iter   8:  -243.38766132565672   -8.89154e-08   1.57920e-06 DIIS
   @DF-RHF iter   9:  -243.38766133234350   -6.68678e-09   4.40970e-07 DIIS
   @DF-RHF iter  10:  -243.38766133293012   -5.86624e-10   1.56333e-07 DIIS
   @DF-RHF iter  11:  -243.38766133299669   -6.65636e-11   4.45178e-08 DIIS
   @DF-RHF iter  12:  -243.38766133300339   -6.70752e-12   1.71868e-08 DIIS
   @DF-RHF iter  13:  -243.38766133300430   -9.09495e-13   5.92284e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793912     2Ap   -15.792207     3Ap   -15.792168  
       4Ap   -11.601151     5Ap   -11.447529     6Ap    -1.525501  
       7Ap    -1.389881     8Ap    -1.375778     9Ap    -1.136109  
      10Ap    -1.037912    11Ap    -0.979997    12Ap    -0.940714  
      13Ap    -0.865209    14Ap    -0.861647     1App   -0.827986  
      15Ap    -0.801309     2App   -0.746809    16Ap    -0.727918  
       3App   -0.623875     4App   -0.594426  

    Virtual:                                                              

      17Ap    -0.027108     5App    0.006282    18Ap     0.010809  
      19Ap     0.026356    20Ap     0.041738    21Ap     0.075348  
      22Ap     0.101348    23Ap     0.108571     6App    0.115715  
      24Ap     0.128395     7App    0.128892    25Ap     0.153965  
      26Ap     0.203711    27Ap     0.217815    28Ap     0.309353  
      29Ap     0.322954    30Ap     0.340091    31Ap     0.374706  
       8App    0.470423    32Ap     0.496846    33Ap     0.521431  
       9App    0.534159    34Ap     0.544871    35Ap     0.562142  
      36Ap     0.573424    37Ap     0.696777    38Ap     0.702211  
      10App    0.723480    39Ap     0.724605    40Ap     0.743294  
      41Ap     0.777810    11App    0.813492    42Ap     0.821636  
      12App    0.836411    43Ap     0.855809    44Ap     0.873787  
      45Ap     0.908770    13App    0.914712    46Ap     0.933725  
      14App    0.939717    47Ap     0.943586    15App    0.944285  
      48Ap     0.971878    49Ap     0.983879    16App    1.048410  
      50Ap     1.050215    51Ap     1.086552    52Ap     1.112801  
      53Ap     1.153754    54Ap     1.184903    17App    1.219929  
      55Ap     1.268714    18App    1.294228    56Ap     1.304704  
      19App    1.308125    20App    1.379205    21App    1.401263  
      57Ap     1.409225    58Ap     1.443402    59Ap     1.521253  
      22App    1.618326    23App    1.666657    60Ap     1.748112  
      61Ap     1.806401    24App    1.850149    62Ap     1.884686  
      25App    1.892162    63Ap     1.937315    26App    1.941376  
      64Ap     1.955602    65Ap     1.980616    66Ap     2.009362  
      67Ap     2.053667    27App    2.066115    68Ap     2.105666  
      69Ap     2.152655    70Ap     2.165722    71Ap     2.277625  
      72Ap     2.333829    28App    2.423635    73Ap     2.430065  
      74Ap     2.432911    75Ap     2.509544    76Ap     2.567473  
      29App    2.596255    77Ap     2.640589    30App    2.654380  
      31App    2.688562    32App    2.778351    78Ap     2.803758  
      33App    2.928615    34App    2.973074    79Ap     3.070499  
      35App    3.115695    80Ap     3.139294    81Ap     3.167253  
      82Ap     3.186367    83Ap     3.267816    84Ap     3.349776  
      85Ap     3.403927    86Ap     3.426833    87Ap     3.810225  
      88Ap     3.876386    36App    7.688601    89Ap     7.705891  
      90Ap     7.748778    91Ap     9.186790    37App   10.117348  
      92Ap    10.118385    38App   10.120400    93Ap    10.141168  
      94Ap    10.342394    39App   53.910538    95Ap    53.985711  
      96Ap    54.182069    97Ap   128.483144  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38766133300430

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9373112214614139
    Two-Electron Energy =                 266.1066180041297571
    Total Energy =                       -243.3876613330043028


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3584991240E-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:  -243.52188321292525   -2.43522e+02   1.33816e-02 
   @DF-RHF iter   1:  -243.66290092116355   -1.41018e-01   4.22637e-04 
   @DF-RHF iter   2:  -243.66382543309993   -9.24512e-04   7.46438e-05 DIIS
   @DF-RHF iter   3:  -243.66388793344336   -6.25003e-05   2.74935e-05 DIIS
   @DF-RHF iter   4:  -243.66389725958368   -9.32614e-06   6.98910e-06 DIIS
   @DF-RHF iter   5:  -243.66389818609642   -9.26513e-07   1.79829e-06 DIIS
   @DF-RHF iter   6:  -243.66389823570751   -4.96111e-08   6.67236e-07 DIIS
   @DF-RHF iter   7:  -243.66389824411888   -8.41138e-09   1.34693e-07 DIIS
   @DF-RHF iter   8:  -243.66389824445426   -3.35376e-10   5.42609e-08 DIIS
   @DF-RHF iter   9:  -243.66389824450897   -5.47118e-11   1.30100e-08 DIIS
   @DF-RHF iter  10:  -243.66389824451420   -5.22959e-12   5.18845e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789504     2Ap   -15.789422     3Ap   -15.787224  
       4Ap   -11.595717     5Ap   -11.440114     6Ap    -1.535193  
       7Ap    -1.400457     8Ap    -1.387134     9Ap    -1.142966  
      10Ap    -1.041987    11Ap    -0.976954    12Ap    -0.938333  
      13Ap    -0.861691    14Ap    -0.858966     1App   -0.826229  
      15Ap    -0.797584     2App   -0.745539    16Ap    -0.727180  
       3App   -0.622264     4App   -0.592850  

    Virtual:                                                              

      17Ap    -0.084066    18Ap    -0.061744    19Ap    -0.056811  
       5App   -0.050334    20Ap    -0.034965    21Ap    -0.029855  
      22Ap    -0.010543     6App   -0.009200    23Ap    -0.004086  
      24Ap     0.012430     7App    0.019478    25Ap     0.032964  
      26Ap     0.044139     8App    0.045708    27Ap     0.055736  
       9App    0.063513    28Ap     0.070514    10App    0.074111  
      29Ap     0.077550    30Ap     0.085207    11App    0.087224  
      31Ap     0.097118    12App    0.110064    32Ap     0.117602  
      33Ap     0.122380    13App    0.129703    34Ap     0.132962  
      35Ap     0.135709    14App    0.148997    36Ap     0.156220  
      37Ap     0.159423    38Ap     0.176161    39Ap     0.177691  
      15App    0.184890    40Ap     0.195403    16App    0.197348  
      41Ap     0.202513    42Ap     0.208116    17App    0.211600  
      43Ap     0.218363    44Ap     0.230517    45Ap     0.238561  
      18App    0.241399    46Ap     0.251437    19App    0.261841  
      47Ap     0.271281    48Ap     0.274197    49Ap     0.287758  
      50Ap     0.302018    20App    0.302699    51Ap     0.314095  
      21App    0.318311    52Ap     0.318552    22App    0.331197  
      53Ap     0.342820    54Ap     0.347495    23App    0.347502  
      55Ap     0.365093    56Ap     0.371416    57Ap     0.378052  
      24App    0.389029    58Ap     0.407309    59Ap     0.417785  
      60Ap     0.425795    25App    0.426053    61Ap     0.427865  
      62Ap     0.435233    26App    0.441861    63Ap     0.446102  
      64Ap     0.459635    65Ap     0.473419    27App    0.479543  
      66Ap     0.494464    67Ap     0.507493    68Ap     0.519545  
      69Ap     0.531774    28App    0.533494    29App    0.547335  
      70Ap     0.558136    30App    0.558286    71Ap     0.575837  
      31App    0.581974    72Ap     0.594527    32App    0.596862  
      33App    0.616512    73Ap     0.623285    74Ap     0.634373  
      34App    0.641189    75Ap     0.651840    76Ap     0.668144  
      35App    0.685950    77Ap     0.696563    78Ap     0.702918  
      79Ap     0.729700    36App    0.740222    80Ap     0.750872  
      81Ap     0.758411    82Ap     0.763429    83Ap     0.771775  
      37App    0.779453    38App    0.796943    84Ap     0.797476  
      85Ap     0.801904    86Ap     0.826469    87Ap     0.843835  
      88Ap     0.876527    89Ap     0.893994    90Ap     0.920658  
      39App    0.930242    91Ap     0.958439    92Ap     0.966194  
      40App    0.966999    93Ap     0.986309    41App    0.997840  
      94Ap     1.017034    95Ap     1.031787    96Ap     1.035076  
      97Ap     1.054630    42App    1.058438    43App    1.066102  
      98Ap     1.089373    44App    1.092160    45App    1.121486  
      99Ap     1.130790   100Ap     1.153705    46App    1.178105  
     101Ap     1.183643    47App    1.207652   102Ap     1.220103  
      48App    1.247801   103Ap     1.276446    49App    1.292429  
     104Ap     1.295085   105Ap     1.320115   106Ap     1.322603  
     107Ap     1.350053    50App    1.374225   108Ap     1.377236  
     109Ap     1.394812   110Ap     1.423875   111Ap     1.453097  
     112Ap     1.466530    51App    1.506788   113Ap     1.518452  
     114Ap     1.541661    52App    1.563671   115Ap     1.575447  
     116Ap     1.608950   117Ap     1.617740    53App    1.638892  
     118Ap     1.639447   119Ap     1.679372    54App    1.682211  
      55App    1.719207   120Ap     1.731260    56App    1.827320  
      57App    1.835174   121Ap     1.838813   122Ap     1.847435  
      58App    1.849643    59App    1.853990   123Ap     1.875992  
     124Ap     1.879828    60App    1.893493   125Ap     1.901560  
      61App    1.920839   126Ap     1.944230   127Ap     1.947870  
     128Ap     1.960429   129Ap     2.003925   130Ap     2.024727  
      62App    2.025306   131Ap     2.039803   132Ap     2.068469  
     133Ap     2.147053    63App    2.165092    64App    2.180217  
     134Ap     2.199873    65App    2.219782   135Ap     2.230535  
     136Ap     2.272180   137Ap     2.303360   138Ap     2.369331  
     139Ap     2.412929   140Ap     2.424771   141Ap     2.457307  
     142Ap     2.531120    66App    2.569313   143Ap     2.575116  
      67App    2.617841   144Ap     2.653783    68App    2.693955  
     145Ap     2.788102   146Ap     2.806061   147Ap     2.850624  
      69App    2.885307   148Ap     2.930072   149Ap     2.949036  
     150Ap     2.972073   151Ap     2.991400    70App    2.992394  
      71App    3.009750   152Ap     3.044116   153Ap     3.063270  
      72App    3.074260   154Ap     3.075885    73App    3.141055  
      74App    3.158454   155Ap     3.174319    75App    3.187136  
     156Ap     3.212331   157Ap     3.261751    76App    3.282760  
     158Ap     3.283489   159Ap     3.285003    77App    3.298538  
      78App    3.303426    79App    3.329423   160Ap     3.333269  
     161Ap     3.357506    80App    3.365211   162Ap     3.396419  
     163Ap     3.428131   164Ap     3.465514    81App    3.487330  
     165Ap     3.494627    82App    3.536642   166Ap     3.560291  
     167Ap     3.583507    83App    3.602473   168Ap     3.616956  
      84App    3.632774   169Ap     3.645786    85App    3.659891  
     170Ap     3.687685   171Ap     3.722862    86App    3.738544  
     172Ap     3.788396    87App    3.824055   173Ap     3.840841  
     174Ap     3.880008    88App    3.905939   175Ap     3.938072  
      89App    3.945052   176Ap     3.947009    90App    4.021022  
      91App    4.043281   177Ap     4.049900   178Ap     4.080858  
     179Ap     4.108570    92App    4.126923   180Ap     4.150865  
      93App    4.181345    94App    4.206822   181Ap     4.218047  
      95App    4.219945   182Ap     4.234663    96App    4.239954  
     183Ap     4.250683   184Ap     4.283039    97App    4.290260  
     185Ap     4.342034    98App    4.349852   186Ap     4.352891  
     187Ap     4.371924    99App    4.389659   188Ap     4.429481  
     189Ap     4.442627   100App    4.456338   190Ap     4.480491  
     191Ap     4.512993   192Ap     4.548941   193Ap     4.572280  
     194Ap     4.594703   195Ap     4.610004   196Ap     4.639541  
     101App    4.671307   197Ap     4.728535   198Ap     4.833954  
     199Ap     4.884309   200Ap     4.920779   201Ap     4.946563  
     102App    4.980758   103App    4.984612   202Ap     4.998771  
     104App    5.017540   203Ap     5.024869   204Ap     5.041692  
     105App    5.045807   106App    5.088499   107App    5.146103  
     205Ap     5.146151   108App    5.202516   206Ap     5.259795  
     109App    5.272343   207Ap     5.277672   208Ap     5.343419  
     209Ap     5.388260   110App    5.396990   111App    5.402441  
     210Ap     5.460905   211Ap     5.503723   112App    5.516130  
     212Ap     5.558585   113App    5.571559   213Ap     5.573756  
     114App    5.613444   214Ap     5.636481   215Ap     5.678475  
     115App    5.747561   216Ap     5.785946   116App    5.797336  
     217Ap     5.823437   117App    5.851620   118App    5.867212  
     218Ap     5.888866   219Ap     5.945572   220Ap     5.991779  
     119App    6.014042   221Ap     6.039904   120App    6.086840  
     222Ap     6.109665   223Ap     6.153103   224Ap     6.185996  
     225Ap     6.330239   226Ap     6.443320   227Ap     6.603601  
     228Ap     6.744743   229Ap     6.840664   230Ap     6.991025  
     231Ap     7.062137   232Ap     7.140345   233Ap     7.186440  
     234Ap     7.321556   121App   10.002622   235Ap    10.041390  
     122App   10.051251   236Ap    10.053897   123App   10.055479  
     237Ap    10.072802   124App   10.085052   238Ap    10.106453  
     239Ap    10.155455   240Ap    10.409347   125App   12.532080  
     241Ap    12.554993   126App   12.572558   242Ap    12.641455  
     243Ap    12.721713   244Ap    17.200372   245Ap    24.420773  
     246Ap    24.738670   247Ap    34.036836   248Ap    34.091248  
     249Ap    34.544573   127App   83.991992   250Ap    84.032011  
     251Ap    84.279398   252Ap    88.457216   253Ap   289.147151  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66389824451420

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4992427820119474
    Two-Electron Energy =                 266.3923126531703929
    Total Energy =                       -243.6638982445142005



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:     0.0103      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0103      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0261      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:34:18 2019
Module time:
	user time   =      62.29 seconds =       1.04 minutes
	system time =       0.84 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =     600.93 seconds =      10.02 minutes
	system time =       9.92 seconds =       0.17 minutes
	total time  =        228 seconds =       3.80 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:34:18 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6638982445142005 [Eh]
	 Singles Energy            =      -0.0000000000001087 [Eh]
	 Same-Spin Energy          =      -0.2393221559193141 [Eh]
	 Opposite-Spin Energy      =      -0.8068954192341941 [Eh]
	 Correlation Energy        =      -1.0462175751536167 [Eh]
	 Total Energy              =    -244.7101158196678057 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797740519731047 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682745030810328 [Eh]
	 SCS Correlation Energy    =      -1.0480485550542460 [Eh]
	 SCS Total Energy          =    -244.7119467995684374 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:34:22 2019
Module time:
	user time   =      13.09 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     614.02 seconds =      10.23 minutes
	system time =      10.38 seconds =       0.17 minutes
	total time  =        232 seconds =       3.87 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71011581966781)

   ==> 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 g5
*** at Tue Mar 12 15:34:22 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =  320.725387905195419

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7645139576E-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:  -288.43432681330341   -2.88434e+02   2.64589e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -427.35731834332717   -1.38923e+02   2.53844e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -408.81405730672270    1.85433e+01   2.23291e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -492.21449285647242   -8.34004e+01   1.37819e-01 DIIS
   @DF-RHF iter   4:  -445.20520941585357    4.70093e+01   1.20210e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   5:  -523.07824306671534   -7.78730e+01   5.56730e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -535.22890667476031   -1.21507e+01   4.54176e-02 DIIS
   @DF-RHF iter   7:  -540.05155226424267   -4.82265e+00   1.13063e-02 DIIS
   @DF-RHF iter   8:  -540.22021700267646   -1.68665e-01   4.35063e-03 DIIS
   @DF-RHF iter   9:  -540.24337096060822   -2.31540e-02   8.74609e-04 DIIS
   @DF-RHF iter  10:  -540.24489533559927   -1.52437e-03   5.46437e-04 DIIS
   @DF-RHF iter  11:  -540.24537022274399   -4.74887e-04   2.93807e-04 DIIS
   @DF-RHF iter  12:  -540.24556881994567   -1.98597e-04   8.59149e-05 DIIS
   @DF-RHF iter  13:  -540.24558808870847   -1.92688e-05   2.65789e-05 DIIS
   @DF-RHF iter  14:  -540.24559063643312   -2.54772e-06   8.14959e-06 DIIS
   @DF-RHF iter  15:  -540.24559085956389   -2.23131e-07   2.67691e-06 DIIS
   @DF-RHF iter  16:  -540.24559089515856   -3.55947e-08   8.35776e-07 DIIS
   @DF-RHF iter  17:  -540.24559089754257   -2.38401e-09   2.30693e-07 DIIS
   @DF-RHF iter  18:  -540.24559089774880   -2.06228e-10   8.90857e-08 DIIS
   @DF-RHF iter  19:  -540.24559089777449   -2.56932e-11   2.36396e-08 DIIS
   @DF-RHF iter  20:  -540.24559089777597   -1.47793e-12   5.78226e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.665981     2Ap   -15.648197     3Ap   -15.615132  
       4Ap   -11.454506     5Ap   -11.333501     6Ap    -7.589655  
       7Ap    -5.439295     8Ap    -5.437843     1App   -5.437155  
       9Ap    -2.133291    10Ap    -2.132794     2App   -2.132064  
       3App   -2.130755    11Ap    -2.130698    12Ap    -1.382228  
      13Ap    -1.252168    14Ap    -1.223552    15Ap    -1.008730  
      16Ap    -0.901531    17Ap    -0.838789    18Ap    -0.793174  
      19Ap    -0.755088    20Ap    -0.732029     4App   -0.695807  
      21Ap    -0.691377    22Ap    -0.666813     5App   -0.619734  
      23Ap    -0.611202     6App   -0.485134     7App   -0.445825  
      24Ap    -0.267163    25Ap    -0.257693     8App   -0.254599  

    Virtual:                                                              

      26Ap     0.109415    27Ap     0.142453     9App    0.146584  
      28Ap     0.174817    29Ap     0.193414    30Ap     0.216004  
      10App    0.220745    31Ap     0.237744    32Ap     0.302640  
      33Ap     0.335553    34Ap     0.378768    35Ap     0.455258  
      36Ap     0.462642    37Ap     0.501608    38Ap     0.570911  
      11App    0.587036    39Ap     0.625650    40Ap     0.641881  
      12App    0.657828    41Ap     0.662083    13App    0.686147  
      42Ap     0.686737    43Ap     0.692610    44Ap     0.705869  
      14App    0.724880    45Ap     0.733976    15App    0.739556  
      46Ap     0.745151    47Ap     0.777359    48Ap     0.807994  
      49Ap     0.827769    16App    0.832948    50Ap     0.858978  
      51Ap     0.878914    52Ap     0.899820    17App    0.950764  
      53Ap     0.973099    54Ap     0.982518    18App    1.001825  
      55Ap     1.049015    56Ap     1.069101    19App    1.071502  
      57Ap     1.106474    58Ap     1.195128    59Ap     1.249056  
      60Ap     1.313823    20App    1.343705    61Ap     1.350243  
      21App    1.416302    62Ap     1.449647    22App    1.470256  
      23App    1.526556    63Ap     1.549118    24App    1.549546  
      64Ap     1.579606    65Ap     1.644356    25App    1.726951  
      26App    1.797377    66Ap     1.875358    67Ap     1.967207  
      27App    1.974409    68Ap     2.007874    28App    2.021155  
      69Ap     2.056471    70Ap     2.093123    29App    2.094804  
      71Ap     2.111222    72Ap     2.145549    73Ap     2.188253  
      30App    2.191845    74Ap     2.246668    75Ap     2.294221  
      76Ap     2.307468    77Ap     2.418868    78Ap     2.462723  
      31App    2.544584    79Ap     2.555711    80Ap     2.592573  
      81Ap     2.640049    82Ap     2.705076    32App    2.742722  
      83Ap     2.781129    33App    2.794908    34App    2.835565  
      35App    2.914838    84Ap     2.923024    36App    3.065486  
      37App    3.120765    85Ap     3.193359    38App    3.236736  
      86Ap     3.264716    87Ap     3.304032    88Ap     3.347166  
      89Ap     3.407402    90Ap     3.494171    91Ap     3.561322  
      92Ap     3.564222    93Ap     3.960696    94Ap     4.021917  
      39App   19.280982    95Ap    19.323319    96Ap    19.433673  
      97Ap    56.612114  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24559089777597

   => Energetics <=

    Nuclear Repulsion Energy =            320.7253879051954186
    One-Electron Energy =               -1485.6149524304955776
    Two-Electron Energy =                 624.6439736275241330
    Total Energy =                       -540.2455908977759691


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =  320.725387905195419

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3584991240E-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:  -540.38463407205609   -5.40385e+02   1.34484e-02 
   @DF-RHF iter   1:  -540.53443797765897   -1.49804e-01   4.47012e-04 
   @DF-RHF iter   2:  -540.53596455473109   -1.52658e-03   8.90497e-05 DIIS
   @DF-RHF iter   3:  -540.53609408984130   -1.29535e-04   3.69118e-05 DIIS
   @DF-RHF iter   4:  -540.53611306293988   -1.89731e-05   9.98160e-06 DIIS
   @DF-RHF iter   5:  -540.53611598731038   -2.92437e-06   3.21650e-06 DIIS
   @DF-RHF iter   6:  -540.53611619138610   -2.04076e-07   1.07220e-06 DIIS
   @DF-RHF iter   7:  -540.53611622619815   -3.48120e-08   2.35561e-07 DIIS
   @DF-RHF iter   8:  -540.53611622763242   -1.43427e-09   9.68264e-08 DIIS
   @DF-RHF iter   9:  -540.53611622788230   -2.49884e-10   2.72345e-08 DIIS
   @DF-RHF iter  10:  -540.53611622790629   -2.39879e-11   1.06993e-08 DIIS
   @DF-RHF iter  11:  -540.53611622790822   -1.93268e-12   2.78499e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.660999     2Ap   -15.646584     3Ap   -15.612509  
       4Ap   -11.449545     5Ap   -11.325226     6Ap    -7.606015  
       7Ap    -5.454572     8Ap    -5.454253     1App   -5.453952  
       9Ap    -2.148850    10Ap    -2.148630     2App   -2.148253  
       3App   -2.147910    11Ap    -2.147894    12Ap    -1.392416  
      13Ap    -1.263330    14Ap    -1.235314    15Ap    -1.015664  
      16Ap    -0.905549    17Ap    -0.836951    18Ap    -0.790874  
      19Ap    -0.765898    20Ap    -0.728938     4App   -0.694249  
      21Ap    -0.693025    22Ap    -0.662999     5App   -0.617387  
      23Ap    -0.609553     6App   -0.483309     7App   -0.445188  
      24Ap    -0.280130    25Ap    -0.271053     8App   -0.267922  

    Virtual:                                                              

      26Ap     0.026279    27Ap     0.049887    28Ap     0.073651  
       9App    0.085035    29Ap     0.085839    30Ap     0.094018  
      31Ap     0.096449    10App    0.113563    32Ap     0.122620  
      11App    0.122961    33Ap     0.129677    34Ap     0.154851  
      12App    0.163029    35Ap     0.163198    36Ap     0.178285  
      13App    0.184318    14App    0.207282    37Ap     0.207662  
      38Ap     0.212973    15App    0.215040    39Ap     0.223674  
      40Ap     0.240494    16App    0.241231    41Ap     0.248585  
      42Ap     0.261310    17App    0.262490    43Ap     0.266796  
      44Ap     0.279627    45Ap     0.286120    46Ap     0.289810  
      18App    0.292104    47Ap     0.306831    48Ap     0.316723  
      19App    0.319212    49Ap     0.325083    20App    0.330978  
      50Ap     0.337733    51Ap     0.343394    21App    0.350055  
      52Ap     0.356082    53Ap     0.368536    22App    0.372335  
      54Ap     0.384351    55Ap     0.392982    56Ap     0.403631  
      57Ap     0.413789    23App    0.414925    58Ap     0.419110  
      24App    0.426425    25App    0.438932    59Ap     0.444643  
      60Ap     0.448531    26App    0.450147    61Ap     0.464503  
      27App    0.467659    62Ap     0.468529    63Ap     0.482516  
      64Ap     0.491733    28App    0.501705    65Ap     0.508752  
      66Ap     0.529058    67Ap     0.534368    68Ap     0.539690  
      69Ap     0.542242    29App    0.545357    70Ap     0.555672  
      30App    0.567692    71Ap     0.568500    72Ap     0.576224  
      31App    0.578692    73Ap     0.586943    74Ap     0.592406  
      32App    0.600286    75Ap     0.619666    76Ap     0.647050  
      33App    0.657436    34App    0.661683    77Ap     0.665633  
      78Ap     0.692124    79Ap     0.694768    35App    0.696739  
      80Ap     0.718395    36App    0.724173    81Ap     0.726028  
      82Ap     0.741619    37App    0.745375    83Ap     0.758848  
      84Ap     0.813257    85Ap     0.817935    38App    0.818330  
      86Ap     0.854673    39App    0.857189    87Ap     0.871249  
      88Ap     0.885249    89Ap     0.890443    90Ap     0.893598  
      40App    0.911991    91Ap     0.923259    41App    0.929433  
      92Ap     0.950423    93Ap     0.969524    94Ap     0.998649  
      95Ap     1.028969    96Ap     1.049921    42App    1.050342  
      97Ap     1.083416    43App    1.088940    98Ap     1.097676  
      99Ap     1.108849    44App    1.121195   100Ap     1.128590  
     101Ap     1.158902   102Ap     1.169033    45App    1.174114  
     103Ap     1.178207    46App    1.191823   104Ap     1.203844  
     105Ap     1.214508    47App    1.217533    48App    1.223395  
     106Ap     1.247518    49App    1.250534    50App    1.254219  
     107Ap     1.255673   108Ap     1.262415   109Ap     1.286443  
     110Ap     1.291547    51App    1.292304   111Ap     1.311674  
      52App    1.336528   112Ap     1.351431   113Ap     1.359009  
      53App    1.363586    54App    1.412737    55App    1.418730  
     114Ap     1.422684   115Ap     1.437409   116Ap     1.454319  
      56App    1.504955   117Ap     1.506697   118Ap     1.514317  
     119Ap     1.530802   120Ap     1.552617    57App    1.573749  
     121Ap     1.593330   122Ap     1.612619    58App    1.643687  
     123Ap     1.645670   124Ap     1.659878   125Ap     1.685276  
      59App    1.711635   126Ap     1.718054   127Ap     1.747480  
     128Ap     1.752145   129Ap     1.756675    60App    1.763073  
     130Ap     1.808656    61App    1.837079   131Ap     1.844949  
      62App    1.852537    63App    1.893887   132Ap     1.913252  
      64App    1.942072   133Ap     1.970200    65App    1.995159  
     134Ap     1.998839   135Ap     2.031036    66App    2.033452  
     136Ap     2.058469   137Ap     2.091666   138Ap     2.128024  
      67App    2.130706   139Ap     2.132205   140Ap     2.137135  
     141Ap     2.195384   142Ap     2.261659    68App    2.301466  
     143Ap     2.338934   144Ap     2.400499   145Ap     2.483519  
     146Ap     2.535419   147Ap     2.554890   148Ap     2.618943  
     149Ap     2.674607    69App    2.709109    70App    2.764019  
     150Ap     2.775338    71App    2.827783   151Ap     2.910667  
     152Ap     2.936541   153Ap     2.980507    72App    3.002705  
     154Ap     3.055585   155Ap     3.071831    73App    3.106366  
     156Ap     3.112758   157Ap     3.128192    74App    3.141886  
     158Ap     3.179324   159Ap     3.198696    75App    3.215362  
     160Ap     3.224911    76App    3.259015    77App    3.279015  
     161Ap     3.309705    78App    3.329636   162Ap     3.338545  
     163Ap     3.400937   164Ap     3.416311    79App    3.418590  
      80App    3.427099   165Ap     3.427490    81App    3.443330  
     166Ap     3.455451    82App    3.468816   167Ap     3.475214  
      83App    3.508796   168Ap     3.518605   169Ap     3.556503  
     170Ap     3.583482    84App    3.598575   171Ap     3.599725  
      85App    3.609799   172Ap     3.615423    86App    3.615444  
      87App    3.626461   173Ap     3.646433    88App    3.678372  
     174Ap     3.692347   175Ap     3.699367   176Ap     3.719115  
     177Ap     3.733260    89App    3.758021    90App    3.781856  
      91App    3.784308   178Ap     3.787220   179Ap     3.796006  
     180Ap     3.838476   181Ap     3.869782    92App    3.881733  
     182Ap     3.928060    93App    3.959645   183Ap     4.001954  
      94App    4.039764   184Ap     4.047626   185Ap     4.071979  
     186Ap     4.093053    95App    4.109952    96App    4.150070  
      97App    4.188300   187Ap     4.190112   188Ap     4.230440  
     189Ap     4.265121    98App    4.268315   190Ap     4.286625  
      99App    4.308629   100App    4.336307   191Ap     4.352987  
     192Ap     4.358333   101App    4.360305   102App    4.395762  
     193Ap     4.396864   103App    4.428657   194Ap     4.443258  
     104App    4.491107   195Ap     4.493341   196Ap     4.511825  
     105App    4.521160   197Ap     4.565041   198Ap     4.573525  
     106App    4.574938   199Ap     4.617538   200Ap     4.645300  
     201Ap     4.691588   202Ap     4.710939   203Ap     4.732544  
     204Ap     4.747081   205Ap     4.778048   107App    4.790534  
     206Ap     4.875141   207Ap     4.957047   208Ap     5.019739  
     209Ap     5.047914   210Ap     5.070237   108App    5.109524  
     211Ap     5.137411   109App    5.143072   110App    5.150185  
     212Ap     5.158930   213Ap     5.172772   111App    5.185031  
     214Ap     5.218141   112App    5.247774   113App    5.282718  
     215Ap     5.301875   114App    5.330608   216Ap     5.395811  
     115App    5.397975   217Ap     5.403311   218Ap     5.496468  
     219Ap     5.513993   116App    5.533856   117App    5.543862  
     220Ap     5.591881   221Ap     5.639121   118App    5.656663  
     119App    5.686461   222Ap     5.696793   223Ap     5.710737  
     120App    5.747306   224Ap     5.761442   225Ap     5.817389  
     121App    5.888246   226Ap     5.918206   122App    5.943220  
     227Ap     5.964549   123App    5.972205   124App    6.008071  
     228Ap     6.013577   229Ap     6.096800   230Ap     6.141622  
     125App    6.168372   231Ap     6.186170   126App    6.230736  
     232Ap     6.243154   233Ap     6.291527   234Ap     6.327664  
     235Ap     6.479509   236Ap     6.587583   237Ap     6.751175  
     238Ap     6.883877   239Ap     6.987290   240Ap     7.149695  
     241Ap     7.206872   242Ap     7.274191   243Ap     7.351793  
     244Ap     7.470089   245Ap    24.565722   246Ap    24.854680  
     247Ap    34.172830   248Ap    34.249142   249Ap    34.693399  
     127App   35.365083   250Ap    35.399172   251Ap    35.616023  
     252Ap    43.928200   253Ap   118.893751  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53611622790822

   => Energetics <=

    Nuclear Repulsion Energy =            320.7253879051954186
    One-Electron Energy =               -1485.7931221493840894
    Two-Electron Energy =                 624.5316180162803903
    Total Energy =                       -540.5361162279082237



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:   181.1764      Y:    89.3578      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -186.8010      Y:   -91.6640      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.6247      Y:    -2.3062      Z:     0.0000     Total:     6.0791

  Dipole Moment: [D]
     X:   -14.2965      Y:    -5.8616      Z:     0.0000     Total:    15.4515


*** tstop() called on g5 at Tue Mar 12 15:34:49 2019
Module time:
	user time   =      66.94 seconds =       1.12 minutes
	system time =       0.86 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =     680.99 seconds =      11.35 minutes
	system time =      11.24 seconds =       0.19 minutes
	total time  =        259 seconds =       4.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:34:49 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5361162279082237 [Eh]
	 Singles Energy            =      -0.0000000000000521 [Eh]
	 Same-Spin Energy          =      -0.4593598104288282 [Eh]
	 Opposite-Spin Energy      =      -1.1979135259584122 [Eh]
	 Correlation Energy        =      -1.6572733363872925 [Eh]
	 Total Energy              =    -542.1933895642955576 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1531199368096094 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4374962311500945 [Eh]
	 SCS Correlation Energy    =      -1.5906161679597561 [Eh]
	 SCS Total Energy          =    -542.1267323958679754 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:34:58 2019
Module time:
	user time   =      16.93 seconds =       0.28 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          9 seconds =       0.15 minutes
Total time:
	user time   =     697.93 seconds =      11.63 minutes
	system time =      11.86 seconds =       0.20 minutes
	total time  =        268 seconds =       4.47 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19338956429556)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050065583751        0.000000000000        0.000000000000
        2     -542.193389564296      -89.937159369450      -89.937159369450

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 2.2   -89.937159
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 g5
*** at Tue Mar 12 15:34:58 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7667652026E-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:   -30.95862294819938   -3.09586e+01   2.58940e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -168.56833088698380   -1.37610e+02   2.76929e-01 
   @DF-RHF iter   2:  -290.06453202451945   -1.21496e+02   1.55509e-01 DIIS
   @DF-RHF iter   3:  -295.23960773005331   -5.17508e+00   3.26073e-02 DIIS
   @DF-RHF iter   4:  -296.68063472888304   -1.44103e+00   7.79815e-03 DIIS
   @DF-RHF iter   5:  -296.72424337998075   -4.36087e-02   1.43275e-03 DIIS
   @DF-RHF iter   6:  -296.72668247380403   -2.43909e-03   1.65231e-04 DIIS
   @DF-RHF iter   7:  -296.72674965385136   -6.71800e-05   2.62098e-05 DIIS
   @DF-RHF iter   8:  -296.72675336806753   -3.71422e-06   5.63671e-06 DIIS
   @DF-RHF iter   9:  -296.72675349983433   -1.31767e-07   6.98847e-07 DIIS
   @DF-RHF iter  10:  -296.72675350235085   -2.51651e-09   2.45208e-07 DIIS
   @DF-RHF iter  11:  -296.72675350256782   -2.16971e-10   2.85394e-08 DIIS
   @DF-RHF iter  12:  -296.72675350257236   -4.54747e-12   4.26946e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437741     2Ap    -5.286259     3Ap    -5.286078  
       1App   -5.285990     4Ap    -1.979794     5Ap    -1.979756  
       2App   -1.979679     3App   -1.979482     6Ap    -1.979471  
       7Ap    -0.584361     4App   -0.105890     8Ap    -0.105672  
       9Ap    -0.104877  

    Virtual:                                                              

      10Ap     0.185136    11Ap     0.236807    12Ap     0.288262  
       5App    0.324087    13Ap     0.330669    14Ap     0.345929  
      15Ap     0.415177    16Ap     0.439350    17Ap     0.468271  
       6App    0.506652    18Ap     0.515958    19Ap     0.582531  
       7App    0.619412    20Ap     0.619963    21Ap     0.639900  
      22Ap     0.702184    23Ap     0.715115     8App    0.723711  
      24Ap     0.775620    25Ap     0.804013     9App    0.805503  
      10App    0.831744    26Ap     0.837999    27Ap     0.862021  
      28Ap     0.881422    29Ap     0.885398    11App    0.889320  
      12App    0.890560    30Ap     0.899074    31Ap     0.942622  
      13App    0.975338    32Ap     1.036761    33Ap     1.072628  
      34Ap     1.115830    35Ap     1.167667    36Ap     1.225826  
      37Ap     1.288527    38Ap     1.346445    39Ap     1.387923  
      14App    1.613913    40Ap     1.685593    41Ap     1.755058  
      42Ap     1.822193    43Ap     1.869581    44Ap     1.890016  
      45Ap     1.942925    46Ap     1.962019    15App    2.038912  
      47Ap     2.057928    16App    2.127538    48Ap     2.175284  
      49Ap     2.205557    17App    2.210188    18App    2.243084  
      50Ap     2.272071    19App    2.274381    20App    2.345930  
      51Ap     2.356234    21App    2.392016    52Ap     2.397039  
      53Ap     2.425725    54Ap     2.480543    55Ap     2.495703  
      22App    2.503282    56Ap     2.547056    23App    2.569617  
      57Ap     2.692306    58Ap     2.741594    59Ap     2.782586  
      24App    2.800480    60Ap     2.815065    25App    2.953976  
      61Ap     2.967175    26App    2.975691    62Ap     3.050983  
      63Ap     3.081862    64Ap     3.182072    27App    3.221206  
      65Ap     3.264681    66Ap     3.302483    67Ap     3.321254  
      68Ap     3.374731    69Ap     3.458650    70Ap     3.536323  
      28App    3.543778    71Ap     3.611749    72Ap     3.696380  
      73Ap     3.989535    29App    4.016770    30App    4.061097  
      31App    4.114877    32App    4.152879    33App    4.171013  
      34App    4.246568    35App    4.333107    74Ap     4.363270  
      75Ap     4.433991    76Ap     4.462724    36App    4.463255  
      37App    4.489003    77Ap     4.556533    78Ap     4.717234  
      79Ap     4.878307    80Ap     4.983687    81Ap     5.086912  
      82Ap     5.143392    38App    5.263715    83Ap     5.296138  
      84Ap     5.515494    85Ap     5.941583    86Ap     6.273051  
      87Ap     6.333994    88Ap     6.411353    89Ap     6.455951  
      39App   19.430795    90Ap    19.466841    91Ap    19.552839  
      92Ap    19.580502    93Ap    19.763249    94Ap    26.797461  
      95Ap    26.920550    96Ap    27.052493    97Ap    56.756378  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72675350257236

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2634059534325388
    Two-Electron Energy =                 228.5366524508601458
    Total Energy =                       -296.7267535025723646


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3674989057E-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:  -296.73122241665993   -2.96731e+02   1.15955e-03 
   @DF-RHF iter   1:  -296.74240716236761   -1.11847e-02   1.57726e-04 
   @DF-RHF iter   2:  -296.74343000180733   -1.02284e-03   4.97111e-05 DIIS
   @DF-RHF iter   3:  -296.74356883887452   -1.38837e-04   1.40944e-05 DIIS
   @DF-RHF iter   4:  -296.74357338144364   -4.54257e-06   4.45207e-06 DIIS
   @DF-RHF iter   5:  -296.74357405570748   -6.74264e-07   9.90559e-07 DIIS
   @DF-RHF iter   6:  -296.74357409640919   -4.07017e-08   4.76505e-07 DIIS
   @DF-RHF iter   7:  -296.74357410519343   -8.78424e-09   6.01916e-08 DIIS
   @DF-RHF iter   8:  -296.74357410544036   -2.46928e-10   1.02728e-08 DIIS
   @DF-RHF iter   9:  -296.74357410544269   -2.33058e-12   2.58794e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464591     2Ap    -5.312776     1App   -5.312775  
       3Ap    -5.312774     4Ap    -2.006676     5Ap    -2.006675  
       2App   -2.006675     6Ap    -2.006669     3App   -2.006668  
       7Ap    -0.607665     4App   -0.126065     8Ap    -0.126040  
       9Ap    -0.126021  

    Virtual:                                                              

      10Ap     0.126990    11Ap     0.155450    12Ap     0.177252  
       5App    0.182653    13Ap     0.186859    14Ap     0.195628  
       6App    0.215707    15Ap     0.216007    16Ap     0.238287  
      17Ap     0.252629    18Ap     0.265392     7App    0.276970  
      19Ap     0.287169     8App    0.298170    20Ap     0.303039  
      21Ap     0.318666    22Ap     0.326467     9App    0.332728  
      23Ap     0.338461    10App    0.344471    24Ap     0.350167  
      11App    0.362376    25Ap     0.368546    26Ap     0.376171  
      12App    0.387345    27Ap     0.388893    28Ap     0.395766  
      29Ap     0.407703    30Ap     0.416022    13App    0.434611  
      31Ap     0.436074    14App    0.437696    32Ap     0.440281  
      15App    0.449174    33Ap     0.467858    34Ap     0.474791  
      35Ap     0.482092    16App    0.494384    17App    0.499510  
      36Ap     0.500538    37Ap     0.502429    38Ap     0.517161  
      39Ap     0.544846    18App    0.547406    40Ap     0.552934  
      19App    0.553989    41Ap     0.568120    20App    0.570946  
      42Ap     0.571513    43Ap     0.589997    21App    0.600519  
      44Ap     0.608060    45Ap     0.617835    46Ap     0.621520  
      22App    0.622539    47Ap     0.637216    48Ap     0.657533  
      23App    0.662186    49Ap     0.671641    50Ap     0.677865  
      51Ap     0.686742    24App    0.697867    52Ap     0.699685  
      53Ap     0.702651    54Ap     0.715856    25App    0.719390  
      26App    0.728203    27App    0.743999    55Ap     0.748929  
      56Ap     0.770092    28App    0.781211    57Ap     0.781344  
      29App    0.783693    58Ap     0.810709    59Ap     0.819525  
      30App    0.831756    60Ap     0.832551    61Ap     0.849510  
      31App    0.852521    62Ap     0.852821    63Ap     0.867659  
      64Ap     0.875281    65Ap     0.894046    32App    0.907406  
      66Ap     0.907824    67Ap     0.922158    33App    0.936527  
      68Ap     0.946993    69Ap     1.000293    70Ap     1.005607  
      34App    1.021755    35App    1.025352    71Ap     1.038735  
      72Ap     1.055477    73Ap     1.070991    74Ap     1.093158  
      75Ap     1.138574    76Ap     1.139930    36App    1.145487  
      77Ap     1.185291    78Ap     1.223803    79Ap     1.288424  
      80Ap     1.308638    81Ap     1.334375    37App    1.346566  
      82Ap     1.380800    38App    1.381652    39App    1.386753  
      83Ap     1.390485    84Ap     1.393461    40App    1.397618  
      41App    1.417626    85Ap     1.427826    86Ap     1.431709  
      87Ap     1.438842    42App    1.440760    88Ap     1.464877  
      43App    1.483131    89Ap     1.491713    90Ap     1.504399  
      44App    1.509913    91Ap     1.520812    45App    1.542312  
      92Ap     1.550173    46App    1.566263    93Ap     1.574491  
      94Ap     1.601646    95Ap     1.609880    96Ap     1.620504  
      47App    1.635330    48App    1.640839    97Ap     1.643648  
      98Ap     1.659327    49App    1.671676    99Ap     1.681318  
     100Ap     1.686980    50App    1.716595   101Ap     1.720093  
     102Ap     1.726324    51App    1.737859   103Ap     1.738919  
      52App    1.748975   104Ap     1.764431    53App    1.780423  
     105Ap     1.785721   106Ap     1.813752    54App    1.832554  
     107Ap     1.833355   108Ap     1.857265   109Ap     1.880147  
     110Ap     1.894796    55App    1.922652   111Ap     1.924348  
     112Ap     1.928049   113Ap     1.950074   114Ap     1.964828  
      56App    1.985750    57App    2.034544   115Ap     2.039975  
      58App    2.047060   116Ap     2.058371   117Ap     2.085268  
      59App    2.088845   118Ap     2.101576   119Ap     2.147024  
     120Ap     2.162613    60App    2.183948   121Ap     2.203083  
     122Ap     2.244640    61App    2.260110   123Ap     2.273462  
      62App    2.315172   124Ap     2.349546   125Ap     2.417507  
      63App    2.490033   126Ap     2.499209    64App    2.525521  
     127Ap     2.530673   128Ap     2.587530   129Ap     2.610351  
     130Ap     2.624520   131Ap     2.679566    65App    2.718623  
     132Ap     2.735788    66App    2.793194   133Ap     2.861232  
     134Ap     2.914140   135Ap     3.013318   136Ap     3.026112  
     137Ap     3.168602   138Ap     3.223560   139Ap     3.248488  
     140Ap     3.360584   141Ap     3.387680   142Ap     3.597309  
     143Ap     3.640319    67App    3.726032    68App    3.749791  
     144Ap     3.751134    69App    3.755633    70App    3.780580  
     145Ap     3.782304   146Ap     3.788841    71App    3.807330  
     147Ap     3.822846    72App    3.854327    73App    3.936481  
     148Ap     3.940788    74App    3.962583    75App    3.975497  
     149Ap     3.988708   150Ap     4.017355    76App    4.025731  
     151Ap     4.038940    77App    4.056491    78App    4.122248  
      79App    4.125995   152Ap     4.152112   153Ap     4.170129  
     154Ap     4.193585   155Ap     4.245453    80App    4.281598  
     156Ap     4.286562   157Ap     4.318597   158Ap     4.332546  
     159Ap     4.354492    81App    4.355357    82App    4.435109  
     160Ap     4.440298    83App    4.472022   161Ap     4.493655  
      84App    4.504661   162Ap     4.511027   163Ap     4.556749  
      85App    4.588034   164Ap     4.623084   165Ap     4.664669  
      86App    4.692185   166Ap     4.705678    87App    4.708943  
     167Ap     4.719059    88App    4.735666    89App    4.758202  
     168Ap     4.769536    90App    4.804066   169Ap     4.809087  
     170Ap     4.817155    91App    4.824426   171Ap     4.838242  
     172Ap     4.847351   173Ap     4.884524    92App    4.890771  
      93App    4.897449    94App    4.943965   174Ap     4.945055  
      95App    4.952284   175Ap     4.967803    96App    4.972020  
      97App    4.983630   176Ap     4.985537   177Ap     4.993084  
      98App    5.000475   178Ap     5.019565    99App    5.040944  
     179Ap     5.043697   180Ap     5.070583   181Ap     5.104886  
     100App    5.117939   101App    5.165124   182Ap     5.169451  
     183Ap     5.188111   102App    5.234441   184Ap     5.247207  
     185Ap     5.264960   186Ap     5.279307   187Ap     5.308421  
     188Ap     5.331865   103App    5.338522   189Ap     5.366703  
     190Ap     5.391590   191Ap     5.445641   192Ap     5.495070  
     193Ap     5.529731   104App    5.538140   194Ap     5.572693  
     195Ap     5.592973   196Ap     5.662478   197Ap     5.695228  
     198Ap     5.753892   199Ap     5.847853   200Ap     5.903070  
     201Ap     5.925125   202Ap     5.985405   105App    6.023768  
     203Ap     6.031606   106App    6.141631   204Ap     6.181120  
     205Ap     6.264161   206Ap     6.280076   107App    6.291053  
     108App    6.378538   207Ap     6.419935   109App    6.437885  
     110App    6.527084   111App    6.533129   208Ap     6.537109  
     112App    6.588150   209Ap     6.633500   113App    6.675739  
     210Ap     6.681662   114App    6.832904   211Ap     6.839452  
     212Ap     6.854359   115App    6.862285   213Ap     6.997527  
     214Ap     7.042697   116App    7.119922   215Ap     7.176358  
     216Ap     7.206990   117App    7.275235   118App    7.373823  
     217Ap     7.383109   119App    7.403507   120App    7.445633  
     121App    7.492370   122App    7.496003   218Ap     7.523821  
     123App    7.591570   124App    7.644425   219Ap     7.669820  
     220Ap     7.739847   125App    7.811877   221Ap     7.907864  
     126App    7.943026   222Ap     7.994520   223Ap     8.016796  
     224Ap     8.126828   225Ap     8.167779   226Ap     8.260856  
     227Ap     8.403486   228Ap     8.454023   229Ap     8.777393  
     230Ap     8.793062   231Ap     8.907673   232Ap     8.938980  
     233Ap     9.043933   234Ap     9.490852   235Ap     9.552467  
     236Ap     9.585914   237Ap     9.657684   238Ap     9.898099  
     239Ap     9.908170   240Ap    11.530456   241Ap    11.737691  
     242Ap    15.008073   243Ap    15.077827   244Ap    15.426938  
     127App   35.504441   245Ap    35.534488   246Ap    35.743100  
     247Ap    44.048047   248Ap    67.444423   249Ap    67.613059  
     250Ap    94.770279   251Ap    94.861595   252Ap    95.321587  
     253Ap   119.029246  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357410544269

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430053812468941
    Two-Electron Energy =                 227.8994312758042327
    Total Energy =                       -296.7435741054426899



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:   185.8926      Y:    89.6341      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -193.3289      Y:   -93.2205      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.4363      Y:    -3.5864      Z:     0.0000     Total:     8.2560

  Dipole Moment: [D]
     X:   -18.9013      Y:    -9.1156      Z:     0.0000     Total:    20.9846


*** tstop() called on g5 at Tue Mar 12 15:35:21 2019
Module time:
	user time   =      60.04 seconds =       1.00 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     758.36 seconds =      12.64 minutes
	system time =      12.53 seconds =       0.21 minutes
	total time  =        291 seconds =       4.85 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:35:21 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435741054426899 [Eh]
	 Singles Energy            =      -0.0000000000000085 [Eh]
	 Same-Spin Energy          =      -0.2126102205579458 [Eh]
	 Opposite-Spin Energy      =      -0.3832309451558703 [Eh]
	 Correlation Energy        =      -0.5958411657138246 [Eh]
	 Total Energy              =    -297.3394152711564971 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708700735193153 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4598771341870443 [Eh]
	 SCS Correlation Energy    =      -0.5307472077063682 [Eh]
	 SCS Total Energy          =    -297.2743213131490734 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:35:28 2019
Module time:
	user time   =      12.37 seconds =       0.21 minutes
	system time =       0.40 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     770.73 seconds =      12.85 minutes
	system time =      12.93 seconds =       0.22 minutes
	total time  =        298 seconds =       4.97 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33941527115650)

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


*** tstart() called on g5
*** at Tue Mar 12 15:35:28 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7667652026E-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:  -241.08925984607245   -2.41089e+02   8.22862e-02 
   @DF-RHF iter   1:  -243.22980380466933   -2.14054e+00   1.04199e-02 
   @DF-RHF iter   2:  -243.36127154563292   -1.31468e-01   4.27584e-03 DIIS
   @DF-RHF iter   3:  -243.38518881243166   -2.39173e-02   1.01862e-03 DIIS
   @DF-RHF iter   4:  -243.38745751406140   -2.26870e-03   2.55599e-04 DIIS
   @DF-RHF iter   5:  -243.38760758735560   -1.50073e-04   9.22831e-05 DIIS
   @DF-RHF iter   6:  -243.38763258414900   -2.49968e-05   2.12784e-05 DIIS
   @DF-RHF iter   7:  -243.38763383804201   -1.25389e-06   5.96468e-06 DIIS
   @DF-RHF iter   8:  -243.38763392690720   -8.88652e-08   1.58930e-06 DIIS
   @DF-RHF iter   9:  -243.38763393358533   -6.67814e-09   4.43821e-07 DIIS
   @DF-RHF iter  10:  -243.38763393417145   -5.86112e-10   1.56221e-07 DIIS
   @DF-RHF iter  11:  -243.38763393423758   -6.61373e-11   4.44892e-08 DIIS
   @DF-RHF iter  12:  -243.38763393424438   -6.79279e-12   1.71762e-08 DIIS
   @DF-RHF iter  13:  -243.38763393424529   -9.09495e-13   5.96046e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793893     2Ap   -15.792194     3Ap   -15.792156  
       4Ap   -11.601137     5Ap   -11.447522     6Ap    -1.525489  
       7Ap    -1.389869     8Ap    -1.375763     9Ap    -1.136101  
      10Ap    -1.037901    11Ap    -0.979986    12Ap    -0.940699  
      13Ap    -0.865198    14Ap    -0.861635     1App   -0.827980  
      15Ap    -0.801303     2App   -0.746804    16Ap    -0.727912  
       3App   -0.623866     4App   -0.594422  

    Virtual:                                                              

      17Ap    -0.027709     5App    0.006397    18Ap     0.010607  
      19Ap     0.026418    20Ap     0.041737    21Ap     0.075255  
      22Ap     0.101057    23Ap     0.108664     6App    0.116017  
      24Ap     0.126424     7App    0.131151    25Ap     0.153765  
      26Ap     0.202849    27Ap     0.217461    28Ap     0.305465  
      29Ap     0.320036    30Ap     0.337768    31Ap     0.373543  
       8App    0.470423    32Ap     0.496998    33Ap     0.521426  
       9App    0.534083    34Ap     0.545300    35Ap     0.564539  
      36Ap     0.574539    37Ap     0.696910    38Ap     0.701921  
      10App    0.723486    39Ap     0.724697    40Ap     0.743309  
      41Ap     0.777912    11App    0.815107    42Ap     0.823277  
      12App    0.837318    43Ap     0.855822    44Ap     0.876870  
      45Ap     0.910318    13App    0.918498    46Ap     0.936569  
      14App    0.942554    47Ap     0.943579    15App    0.945091  
      48Ap     0.952912    49Ap     0.983723    16App    1.050203  
      50Ap     1.052603    51Ap     1.087961    52Ap     1.109674  
      53Ap     1.147883    54Ap     1.186373    17App    1.219860  
      55Ap     1.263598    18App    1.293359    56Ap     1.303871  
      19App    1.305223    20App    1.378838    21App    1.400170  
      57Ap     1.408657    58Ap     1.441865    59Ap     1.520630  
      22App    1.618333    23App    1.666629    60Ap     1.747315  
      61Ap     1.804415    24App    1.849913    62Ap     1.884221  
      25App    1.891830    63Ap     1.936312    26App    1.940781  
      64Ap     1.954976    65Ap     1.980180    66Ap     2.009213  
      67Ap     2.049328    27App    2.066079    68Ap     2.105345  
      69Ap     2.135024    70Ap     2.165205    71Ap     2.274629  
      72Ap     2.333635    28App    2.423634    73Ap     2.425797  
      74Ap     2.432445    75Ap     2.508584    76Ap     2.567393  
      29App    2.595958    77Ap     2.639443    30App    2.653925  
      31App    2.687832    32App    2.778320    78Ap     2.803522  
      33App    2.928272    34App    2.973007    79Ap     3.070224  
      35App    3.115675    80Ap     3.139212    81Ap     3.166894  
      82Ap     3.185320    83Ap     3.267429    84Ap     3.348999  
      85Ap     3.402715    86Ap     3.426077    87Ap     3.809785  
      88Ap     3.876053    36App    7.692288    89Ap     7.708274  
      90Ap     7.749079    91Ap     9.186822    37App   10.121438  
      92Ap    10.122021    38App   10.122710    93Ap    10.140542  
      94Ap    10.312265    39App   53.913046    95Ap    53.983285  
      96Ap    54.175202    97Ap   128.476765  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38763393424529

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9376718784553759
    Two-Electron Energy =                 266.1070060598827354
    Total Energy =                       -243.3876339342452866


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3674989057E-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:  -243.52188449610759   -2.43522e+02   1.33802e-02 
   @DF-RHF iter   1:  -243.66290778137915   -1.41023e-01   4.22680e-04 
   @DF-RHF iter   2:  -243.66383465994900   -9.26879e-04   7.46948e-05 DIIS
   @DF-RHF iter   3:  -243.66389738395381   -6.27240e-05   2.75086e-05 DIIS
   @DF-RHF iter   4:  -243.66390673497318   -9.35102e-06   7.00827e-06 DIIS
   @DF-RHF iter   5:  -243.66390766801334   -9.33040e-07   1.80371e-06 DIIS
   @DF-RHF iter   6:  -243.66390771801781   -5.00045e-08   6.70019e-07 DIIS
   @DF-RHF iter   7:  -243.66390772649368   -8.47587e-09   1.35008e-07 DIIS
   @DF-RHF iter   8:  -243.66390772683073   -3.37053e-10   5.45045e-08 DIIS
   @DF-RHF iter   9:  -243.66390772688703   -5.63034e-11   1.30949e-08 DIIS
   @DF-RHF iter  10:  -243.66390772689181   -4.77485e-12   5.20319e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789508     2Ap   -15.789427     3Ap   -15.787238  
       4Ap   -11.595723     5Ap   -11.440117     6Ap    -1.535199  
       7Ap    -1.400462     8Ap    -1.387141     9Ap    -1.142969  
      10Ap    -1.041992    11Ap    -0.976959    12Ap    -0.938341  
      13Ap    -0.861696    14Ap    -0.858973     1App   -0.826233  
      15Ap    -0.797588     2App   -0.745544    16Ap    -0.727183  
       3App   -0.622272     4App   -0.592855  

    Virtual:                                                              

      17Ap    -0.084124    18Ap    -0.061380    19Ap    -0.056739  
       5App   -0.049697    20Ap    -0.034797    21Ap    -0.029893  
      22Ap    -0.010525     6App   -0.009320    23Ap    -0.004691  
      24Ap     0.011779     7App    0.019359    25Ap     0.032950  
      26Ap     0.044140     8App    0.046002    27Ap     0.055625  
       9App    0.063499    28Ap     0.069963    10App    0.073729  
      29Ap     0.077212    30Ap     0.085629    11App    0.087688  
      31Ap     0.097384    12App    0.110800    32Ap     0.117823  
      33Ap     0.122337    13App    0.128988    34Ap     0.132503  
      35Ap     0.135047    14App    0.148058    36Ap     0.155884  
      37Ap     0.159900    38Ap     0.175262    39Ap     0.177525  
      15App    0.184767    40Ap     0.195803    16App    0.196047  
      41Ap     0.201011    42Ap     0.208235    17App    0.209449  
      43Ap     0.218140    44Ap     0.230199    45Ap     0.238264  
      18App    0.240296    46Ap     0.250748    19App    0.261280  
      47Ap     0.269753    48Ap     0.273989    49Ap     0.286732  
      50Ap     0.301624    20App    0.301680    51Ap     0.311875  
      52Ap     0.317437    21App    0.317697    22App    0.331063  
      53Ap     0.339452    23App    0.346741    54Ap     0.347570  
      55Ap     0.363118    56Ap     0.371144    57Ap     0.376694  
      24App    0.388735    58Ap     0.406378    59Ap     0.416547  
      60Ap     0.424943    25App    0.425658    61Ap     0.427490  
      62Ap     0.434046    26App    0.441896    63Ap     0.444905  
      64Ap     0.458570    65Ap     0.470580    27App    0.479683  
      66Ap     0.491385    67Ap     0.508975    68Ap     0.522306  
      69Ap     0.531854    28App    0.534681    29App    0.546508  
      30App    0.557744    70Ap     0.559576    71Ap     0.577509  
      31App    0.582339    72Ap     0.594139    32App    0.596031  
      33App    0.615729    73Ap     0.621630    74Ap     0.633237  
      34App    0.636465    75Ap     0.649068    76Ap     0.665963  
      35App    0.683685    77Ap     0.694488    78Ap     0.700784  
      79Ap     0.719123    36App    0.739844    80Ap     0.747810  
      81Ap     0.757466    82Ap     0.761289    83Ap     0.770842  
      37App    0.778464    84Ap     0.793922    38App    0.796806  
      85Ap     0.796846    86Ap     0.826043    87Ap     0.842460  
      88Ap     0.875612    89Ap     0.892308    90Ap     0.920339  
      39App    0.929812    91Ap     0.958633    92Ap     0.966114  
      40App    0.966660    93Ap     0.985959    41App    0.994773  
      94Ap     1.016010    95Ap     1.031395    96Ap     1.033426  
      97Ap     1.054648    42App    1.057642    43App    1.065999  
      98Ap     1.087846    44App    1.091610    45App    1.119446  
      99Ap     1.130715   100Ap     1.151039    46App    1.177018  
     101Ap     1.181871    47App    1.207317   102Ap     1.218841  
      48App    1.247233   103Ap     1.266854    49App    1.292155  
     104Ap     1.294673   105Ap     1.310392   106Ap     1.318908  
     107Ap     1.343474    50App    1.374216   108Ap     1.377846  
     109Ap     1.394362   110Ap     1.422302   111Ap     1.450206  
     112Ap     1.467031    51App    1.507051   113Ap     1.519593  
     114Ap     1.535677    52App    1.565416   115Ap     1.572898  
     116Ap     1.607080   117Ap     1.617997   118Ap     1.638446  
      53App    1.639133   119Ap     1.679656    54App    1.684550  
      55App    1.718262   120Ap     1.731597    56App    1.829481  
      57App    1.837944   121Ap     1.839252   122Ap     1.847173  
      58App    1.850924    59App    1.855219   123Ap     1.875151  
     124Ap     1.880591    60App    1.891608   125Ap     1.909410  
      61App    1.918800   126Ap     1.943281   127Ap     1.946542  
     128Ap     1.955985   129Ap     2.001670    62App    2.007349  
     130Ap     2.018535   131Ap     2.029201   132Ap     2.062057  
     133Ap     2.134964    63App    2.167817    64App    2.180242  
     134Ap     2.197494    65App    2.216031   135Ap     2.222283  
     136Ap     2.269267   137Ap     2.295342   138Ap     2.361567  
     139Ap     2.411473   140Ap     2.416021   141Ap     2.440028  
     142Ap     2.520107   143Ap     2.542681    66App    2.567394  
      67App    2.614856   144Ap     2.651787    68App    2.693296  
     145Ap     2.785913   146Ap     2.805763   147Ap     2.847940  
      69App    2.885068   148Ap     2.926230   149Ap     2.947570  
     150Ap     2.971383   151Ap     2.992130    70App    2.992325  
      71App    3.009256   152Ap     3.044110   153Ap     3.059746  
      72App    3.072404   154Ap     3.075543    73App    3.140655  
      74App    3.158389   155Ap     3.173065    75App    3.187016  
     156Ap     3.211405   157Ap     3.260782    76App    3.282365  
     158Ap     3.282412   159Ap     3.285012    77App    3.297964  
      78App    3.302304    79App    3.328431   160Ap     3.332212  
     161Ap     3.355704    80App    3.363814   162Ap     3.392265  
     163Ap     3.426262   164Ap     3.464518   165Ap     3.486808  
      81App    3.487221    82App    3.533905   166Ap     3.558996  
     167Ap     3.582019    83App    3.598078   168Ap     3.612507  
      84App    3.632406   169Ap     3.645112    85App    3.659602  
     170Ap     3.685199   171Ap     3.721066    86App    3.737561  
     172Ap     3.780648    87App    3.823797   173Ap     3.825011  
     174Ap     3.879281    88App    3.905162   175Ap     3.936760  
      89App    3.941789   176Ap     3.946591    90App    4.020783  
      91App    4.043102   177Ap     4.047743   178Ap     4.073167  
     179Ap     4.104200    92App    4.126307   180Ap     4.146984  
      93App    4.181053    94App    4.206644   181Ap     4.214835  
      95App    4.219500   182Ap     4.234169    96App    4.239619  
     183Ap     4.248728   184Ap     4.277906    97App    4.290046  
     185Ap     4.330970    98App    4.349549   186Ap     4.350759  
     187Ap     4.370962    99App    4.389487   188Ap     4.429555  
     189Ap     4.440708   100App    4.456092   190Ap     4.478420  
     191Ap     4.512451   192Ap     4.545340   193Ap     4.570692  
     194Ap     4.592980   195Ap     4.608434   196Ap     4.637908  
     101App    4.671300   197Ap     4.726942   198Ap     4.832904  
     199Ap     4.883475   200Ap     4.920539   201Ap     4.946318  
     102App    4.980526   103App    4.983070   202Ap     4.998010  
     104App    5.017271   203Ap     5.022191   204Ap     5.037716  
     105App    5.045467   106App    5.087284   205Ap     5.144797  
     107App    5.145586   108App    5.202452   206Ap     5.258131  
     109App    5.272066   207Ap     5.276956   208Ap     5.342399  
     209Ap     5.387964   110App    5.396668   111App    5.402221  
     210Ap     5.460622   211Ap     5.503140   112App    5.516024  
     212Ap     5.558151   113App    5.571478   213Ap     5.571762  
     114App    5.613086   214Ap     5.635885   215Ap     5.678413  
     115App    5.746735   216Ap     5.784602   116App    5.796860  
     217Ap     5.823139   117App    5.851589   118App    5.867123  
     218Ap     5.888337   219Ap     5.945443   220Ap     5.991279  
     119App    6.013545   221Ap     6.040222   120App    6.086447  
     222Ap     6.109575   223Ap     6.152809   224Ap     6.184806  
     225Ap     6.329938   226Ap     6.443285   227Ap     6.603026  
     228Ap     6.744385   229Ap     6.839504   230Ap     6.990586  
     231Ap     7.059790   232Ap     7.139743   233Ap     7.186010  
     234Ap     7.321110   121App   10.005274   235Ap    10.040626  
     122App   10.055238   236Ap    10.057245   123App   10.058911  
     237Ap    10.074629   124App   10.082544   238Ap    10.101230  
     239Ap    10.141126   240Ap    10.393211   125App   12.535585  
     241Ap    12.555727   126App   12.572656   242Ap    12.636240  
     243Ap    12.680838   244Ap    17.184022   245Ap    24.420272  
     246Ap    24.738542   247Ap    34.035630   248Ap    34.089419  
     249Ap    34.542466   127App   83.994470   250Ap    84.029606  
     251Ap    84.268629   252Ap    88.435366   253Ap   289.132786  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66390772689181

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4990365524769231
    Two-Electron Energy =                 266.3920969412577620
    Total Energy =                       -243.6639077268918072



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0100      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0255      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g5 at Tue Mar 12 15:35:49 2019
Module time:
	user time   =      61.59 seconds =       1.03 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =     832.33 seconds =      13.87 minutes
	system time =      13.68 seconds =       0.23 minutes
	total time  =        319 seconds =       5.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:35:49 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639077268918072 [Eh]
	 Singles Energy            =      -0.0000000000001091 [Eh]
	 Same-Spin Energy          =      -0.2393178704881379 [Eh]
	 Opposite-Spin Energy      =      -0.8068773680546466 [Eh]
	 Correlation Energy        =      -1.0461952385428936 [Eh]
	 Total Energy              =    -244.7101029654347144 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797726234960460 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682528416655759 [Eh]
	 SCS Correlation Energy    =      -1.0480254651617311 [Eh]
	 SCS Total Energy          =    -244.7119331920535501 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:35:54 2019
Module time:
	user time   =      13.78 seconds =       0.23 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     846.11 seconds =      14.10 minutes
	system time =      14.17 seconds =       0.24 minutes
	total time  =        324 seconds =       5.40 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71010296543471)

   ==> 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 g5
*** at Tue Mar 12 15:35:54 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =  317.844980024204972

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7667652026E-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:  -288.41440945415263   -2.88414e+02   2.65139e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -430.15629325667771   -1.41742e+02   2.51951e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -411.06144923690528    1.90948e+01   2.21743e-01 DIIS
   @DF-RHF iter   3:  -492.22931021633110   -8.11679e+01   1.40258e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -461.46105192219022    3.07683e+01   1.14438e-01 DIIS
   @DF-RHF iter   5:  -520.94231029427715   -5.94813e+01   6.39049e-02 DIIS
   @DF-RHF iter   6:  -536.54751306713126   -1.56052e+01   4.03870e-02 DIIS
   @DF-RHF iter   7:  -539.99087994936701   -3.44337e+00   1.27230e-02 DIIS
   @DF-RHF iter   8:  -540.23552182337448   -2.44642e-01   2.79467e-03 DIIS
   @DF-RHF iter   9:  -540.24565329388201   -1.01315e-02   9.53057e-04 DIIS
   @DF-RHF iter  10:  -540.24695010689277   -1.29681e-03   5.87804e-04 DIIS
   @DF-RHF iter  11:  -540.24731692181763   -3.66815e-04   3.83561e-04 DIIS
   @DF-RHF iter  12:  -540.24758955321840   -2.72631e-04   1.34418e-04 DIIS
   @DF-RHF iter  13:  -540.24762617839315   -3.66252e-05   4.88439e-05 DIIS
   @DF-RHF iter  14:  -540.24763229902305   -6.12063e-06   1.52742e-05 DIIS
   @DF-RHF iter  15:  -540.24763315659368   -8.57571e-07   4.09901e-06 DIIS
   @DF-RHF iter  16:  -540.24763323697096   -8.03773e-08   1.10325e-06 DIIS
   @DF-RHF iter  17:  -540.24763324220419   -5.23323e-09   2.88079e-07 DIIS
   @DF-RHF iter  18:  -540.24763324251592   -3.11729e-10   7.03078e-08 DIIS
   @DF-RHF iter  19:  -540.24763324253547   -1.95541e-11   2.13763e-08 DIIS
   @DF-RHF iter  20:  -540.24763324253672   -1.25056e-12   6.44310e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.668953     2Ap   -15.651327     3Ap   -15.621286  
       4Ap   -11.458230     5Ap   -11.335453     6Ap    -7.586924  
       7Ap    -5.436512     8Ap    -5.435080     1App   -5.434446  
       9Ap    -2.130418    10Ap    -2.129966     2App   -2.129295  
       3App   -2.127958    11Ap    -2.127907    12Ap    -1.385564  
      13Ap    -1.255094    14Ap    -1.227395    15Ap    -1.011200  
      16Ap    -0.904174    17Ap    -0.841236    18Ap    -0.796824  
      19Ap    -0.749300    20Ap    -0.734906     4App   -0.698466  
      21Ap    -0.696269    22Ap    -0.669741     5App   -0.622465  
      23Ap    -0.613231     6App   -0.488236     7App   -0.449628  
      24Ap    -0.263917    25Ap    -0.254043     8App   -0.251354  

    Virtual:                                                              

      26Ap     0.107296    27Ap     0.140312     9App    0.143414  
      28Ap     0.172881    29Ap     0.190967    30Ap     0.213358  
      10App    0.218929    31Ap     0.235533    32Ap     0.298918  
      33Ap     0.330401    34Ap     0.371417    35Ap     0.453135  
      36Ap     0.459399    37Ap     0.499226    38Ap     0.572781  
      11App    0.585084    39Ap     0.624540    40Ap     0.641119  
      12App    0.658370    41Ap     0.667215    42Ap     0.685321  
      13App    0.685575    43Ap     0.691988    44Ap     0.710628  
      45Ap     0.729475    14App    0.731106    15App    0.742863  
      46Ap     0.744492    47Ap     0.769494    48Ap     0.806127  
      49Ap     0.824745    16App    0.831110    50Ap     0.856983  
      51Ap     0.877407    52Ap     0.896952    17App    0.947654  
      53Ap     0.960528    54Ap     0.977922    18App    0.996398  
      55Ap     1.034256    56Ap     1.064900    19App    1.067177  
      57Ap     1.098822    58Ap     1.194091    59Ap     1.245201  
      60Ap     1.312243    20App    1.341425    61Ap     1.344411  
      21App    1.413606    62Ap     1.445806    22App    1.464972  
      23App    1.522898    24App    1.544974    63Ap     1.546148  
      64Ap     1.575252    65Ap     1.641460    25App    1.725194  
      26App    1.794881    66Ap     1.872694    67Ap     1.961912  
      27App    1.972122    68Ap     2.005126    28App    2.018420  
      69Ap     2.053767    70Ap     2.089640    29App    2.090942  
      71Ap     2.108246    72Ap     2.142238    73Ap     2.182729  
      30App    2.189382    74Ap     2.243534    75Ap     2.281474  
      76Ap     2.298604    77Ap     2.412975    78Ap     2.460305  
      31App    2.542432    79Ap     2.552730    80Ap     2.586598  
      81Ap     2.636471    82Ap     2.702069    32App    2.739149  
      83Ap     2.777375    33App    2.791643    34App    2.831140  
      35App    2.911797    84Ap     2.920629    36App    3.062128  
      37App    3.116999    85Ap     3.190846    38App    3.234365  
      86Ap     3.262152    87Ap     3.300986    88Ap     3.341911  
      89Ap     3.404039    90Ap     3.490298    91Ap     3.557337  
      92Ap     3.560301    93Ap     3.956881    94Ap     4.018006  
      39App   19.282738    95Ap    19.322203    96Ap    19.429378  
      97Ap    56.607922  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24763324253672

   => Energetics <=

    Nuclear Repulsion Energy =            317.8449800242049719
    One-Electron Energy =               -1479.8116284862444445
    Two-Electron Energy =                 621.7190152195028077
    Total Energy =                       -540.2476332425367218


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =  317.844980024204972

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3674989057E-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:  -540.38664847345501   -5.40387e+02   1.34448e-02 
   @DF-RHF iter   1:  -540.53653431562452   -1.49886e-01   4.44400e-04 
   @DF-RHF iter   2:  -540.53807622209013   -1.54191e-03   8.82015e-05 DIIS
   @DF-RHF iter   3:  -540.53820806684257   -1.31845e-04   3.65157e-05 DIIS
   @DF-RHF iter   4:  -540.53822720030632   -1.91335e-05   1.01052e-05 DIIS
   @DF-RHF iter   5:  -540.53823026053806   -3.06023e-06   3.21411e-06 DIIS
   @DF-RHF iter   6:  -540.53823047689775   -2.16360e-07   1.10401e-06 DIIS
   @DF-RHF iter   7:  -540.53823051483437   -3.79366e-08   2.37600e-07 DIIS
   @DF-RHF iter   8:  -540.53823051639324   -1.55887e-09   1.00015e-07 DIIS
   @DF-RHF iter   9:  -540.53823051665415   -2.60911e-10   2.70459e-08 DIIS
   @DF-RHF iter  10:  -540.53823051667871   -2.45564e-11   1.10056e-08 DIIS
   @DF-RHF iter  11:  -540.53823051668178   -3.06954e-12   2.78342e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.664015     2Ap   -15.649694     3Ap   -15.618608  
       4Ap   -11.453326     5Ap   -11.327219     6Ap    -7.603639  
       7Ap    -5.452198     8Ap    -5.451842     1App   -5.451566  
       9Ap    -2.146393    10Ap    -2.146215     2App   -2.145864  
       3App   -2.145467    11Ap    -2.145448    12Ap    -1.395786  
      13Ap    -1.266272    14Ap    -1.239241    15Ap    -1.018157  
      16Ap    -0.908231    17Ap    -0.839331    18Ap    -0.794558  
      19Ap    -0.760703    20Ap    -0.731842    21Ap    -0.697982  
       4App   -0.696938    22Ap    -0.665959     5App   -0.620197  
      23Ap    -0.611619     6App   -0.486472     7App   -0.449014  
      24Ap    -0.277310    25Ap    -0.267667     8App   -0.264940  

    Virtual:                                                              

      26Ap     0.024771    27Ap     0.048740    28Ap     0.072341  
       9App    0.085613    29Ap     0.085785    30Ap     0.093317  
      31Ap     0.097489    10App    0.112081    11App    0.120512  
      32Ap     0.121796    33Ap     0.128020    34Ap     0.154058  
      12App    0.161838    35Ap     0.162807    36Ap     0.176267  
      13App    0.181852    14App    0.206651    37Ap     0.206933  
      38Ap     0.211799    15App    0.214468    39Ap     0.221878  
      40Ap     0.238634    16App    0.240253    41Ap     0.248190  
      42Ap     0.259237    17App    0.260220    43Ap     0.265676  
      44Ap     0.277772    45Ap     0.285539    46Ap     0.288718  
      18App    0.290354    47Ap     0.305306    48Ap     0.314755  
      19App    0.317808    49Ap     0.324434    20App    0.328112  
      50Ap     0.335227    51Ap     0.340455    21App    0.348229  
      52Ap     0.354004    53Ap     0.366314    22App    0.370139  
      54Ap     0.382750    55Ap     0.389947    56Ap     0.399953  
      23App    0.412389    57Ap     0.413813    58Ap     0.417435  
      24App    0.425292    25App    0.437212    59Ap     0.442335  
      60Ap     0.444155    26App    0.452932    61Ap     0.463667  
      27App    0.465027    62Ap     0.466080    63Ap     0.484889  
      64Ap     0.489894    28App    0.500169    65Ap     0.506513  
      66Ap     0.526911    67Ap     0.532969    68Ap     0.538909  
      69Ap     0.540902    29App    0.542985    70Ap     0.554384  
      30App    0.565155    71Ap     0.567485    72Ap     0.575617  
      31App    0.581093    73Ap     0.584366    74Ap     0.591109  
      32App    0.597738    75Ap     0.614628    76Ap     0.644371  
      33App    0.654986    34App    0.656398    77Ap     0.660491  
      78Ap     0.688553    35App    0.691056    79Ap     0.692630  
      80Ap     0.708448    81Ap     0.719828    36App    0.721073  
      82Ap     0.737197    37App    0.743010    83Ap     0.755714  
      84Ap     0.809482    38App    0.812796    85Ap     0.815447  
      86Ap     0.850244    39App    0.854194    87Ap     0.867170  
      88Ap     0.882195    89Ap     0.885937    90Ap     0.889840  
      40App    0.908650    91Ap     0.920493    41App    0.926264  
      92Ap     0.948513    93Ap     0.967980    94Ap     0.995937  
      95Ap     1.027029    42App    1.048136    96Ap     1.049027  
      97Ap     1.081786    43App    1.086621    98Ap     1.096973  
      99Ap     1.104183    44App    1.120820   100Ap     1.123491  
     101Ap     1.159242   102Ap     1.166687   103Ap     1.171544  
      45App    1.174303    46App    1.190135   104Ap     1.199338  
     105Ap     1.211673    47App    1.214830    48App    1.226599  
     106Ap     1.234864    49App    1.251537    50App    1.255099  
     107Ap     1.255653   108Ap     1.259895   109Ap     1.288791  
     110Ap     1.291831    51App    1.291840   111Ap     1.304609  
      52App    1.332889   112Ap     1.347301   113Ap     1.353325  
      53App    1.358807    54App    1.399012    55App    1.415780  
     114Ap     1.420157   115Ap     1.433597   116Ap     1.451954  
      56App    1.501745   117Ap     1.503219   118Ap     1.510960  
     119Ap     1.523896   120Ap     1.549146    57App    1.573340  
     121Ap     1.588133   122Ap     1.607196    58App    1.640453  
     123Ap     1.643205   124Ap     1.650530   125Ap     1.673956  
      59App    1.705244   126Ap     1.714084   127Ap     1.740525  
     128Ap     1.746867   129Ap     1.752694    60App    1.759407  
     130Ap     1.805767    61App    1.831168   131Ap     1.843794  
      62App    1.848875    63App    1.895645   132Ap     1.916049  
      64App    1.939810   133Ap     1.970573    65App    1.991274  
     134Ap     1.997836   135Ap     2.022401    66App    2.029593  
     136Ap     2.054999   137Ap     2.085641   138Ap     2.121971  
     139Ap     2.124304    67App    2.125831   140Ap     2.131211  
     141Ap     2.188653   142Ap     2.245807    68App    2.298962  
     143Ap     2.301083   144Ap     2.397227   145Ap     2.476557  
     146Ap     2.530956   147Ap     2.551320   148Ap     2.612605  
     149Ap     2.671734    69App    2.704523    70App    2.757490  
     150Ap     2.772496    71App    2.824495   151Ap     2.905778  
     152Ap     2.933502   153Ap     2.976010    72App    3.000354  
     154Ap     3.051331   155Ap     3.066754    73App    3.104378  
     156Ap     3.109535   157Ap     3.122487    74App    3.138621  
     158Ap     3.175905   159Ap     3.193298    75App    3.211224  
     160Ap     3.222383    76App    3.256621    77App    3.276642  
     161Ap     3.304361    78App    3.326234   162Ap     3.335709  
     163Ap     3.396016   164Ap     3.412985    79App    3.415964  
     165Ap     3.424350    80App    3.424552    81App    3.439724  
     166Ap     3.450311    82App    3.466091   167Ap     3.470341  
      83App    3.505905   168Ap     3.508909   169Ap     3.554166  
     170Ap     3.569938    84App    3.596869   171Ap     3.597036  
      85App    3.611521   172Ap     3.615675    86App    3.616929  
      87App    3.626123   173Ap     3.645155    88App    3.674374  
     174Ap     3.684562   175Ap     3.689037   176Ap     3.713065  
     177Ap     3.724819    89App    3.755303    90App    3.767763  
     178Ap     3.776652    91App    3.779333   179Ap     3.791284  
     180Ap     3.831256   181Ap     3.865692    92App    3.876498  
     182Ap     3.923701    93App    3.956556   183Ap     3.998935  
     184Ap     4.034626    94App    4.036080   185Ap     4.065903  
     186Ap     4.084509    95App    4.103001    96App    4.146953  
      97App    4.184626   187Ap     4.186011   188Ap     4.223835  
     189Ap     4.249683    98App    4.265000   190Ap     4.279718  
      99App    4.305722   100App    4.333455   191Ap     4.348266  
     192Ap     4.354756   101App    4.357597   102App    4.391753  
     193Ap     4.392381   103App    4.426484   194Ap     4.435866  
     104App    4.488434   195Ap     4.490028   196Ap     4.500852  
     105App    4.518237   197Ap     4.562289   198Ap     4.568497  
     106App    4.572572   199Ap     4.614550   200Ap     4.641912  
     201Ap     4.685387   202Ap     4.707118   203Ap     4.728322  
     204Ap     4.743920   205Ap     4.772538   107App    4.788364  
     206Ap     4.870898   207Ap     4.954535   208Ap     5.017631  
     209Ap     5.045618   210Ap     5.067102   108App    5.106518  
     211Ap     5.133438   109App    5.137429   110App    5.146997  
     212Ap     5.155183   213Ap     5.166978   111App    5.181278  
     214Ap     5.200965   112App    5.242328   113App    5.278916  
     215Ap     5.295372   114App    5.327945   216Ap     5.391733  
     115App    5.395192   217Ap     5.399337   218Ap     5.492255  
     219Ap     5.511049   116App    5.530672   117App    5.539977  
     220Ap     5.589254   221Ap     5.635739   118App    5.653378  
     119App    5.684334   222Ap     5.693704   223Ap     5.705662  
     120App    5.744081   224Ap     5.757946   225Ap     5.814124  
     121App    5.884784   226Ap     5.914052   122App    5.939457  
     227Ap     5.961257   123App    5.969710   124App    6.004555  
     228Ap     6.010368   229Ap     6.093102   230Ap     6.137609  
     125App    6.164307   231Ap     6.183354   126App    6.226832  
     232Ap     6.240206   233Ap     6.288250   234Ap     6.323375  
     235Ap     6.476063   236Ap     6.584408   237Ap     6.747317  
     238Ap     6.880446   239Ap     6.982913   240Ap     7.145668  
     241Ap     7.200807   242Ap     7.270714   243Ap     7.347030  
     244Ap     7.465952   245Ap    24.561584   246Ap    24.852479  
     247Ap    34.168260   248Ap    34.242451   249Ap    34.687148  
     127App   35.365815   250Ap    35.395737   251Ap    35.605781  
     252Ap    43.909352   253Ap   118.890533  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53823051668178

   => Energetics <=

    Nuclear Repulsion Energy =            317.8449800242049719
    One-Electron Energy =               -1479.9789905377540435
    Two-Electron Energy =                 621.5957799968673498
    Total Energy =                       -540.5382305166817787



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:   185.8926      Y:    89.6341      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -191.7353      Y:   -91.9794      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.8427      Y:    -2.3452      Z:     0.0000     Total:     6.2958

  Dipole Moment: [D]
     X:   -14.8507      Y:    -5.9610      Z:     0.0000     Total:    16.0024


*** tstop() called on g5 at Tue Mar 12 15:36:16 2019
Module time:
	user time   =      67.61 seconds =       1.13 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =     913.75 seconds =      15.23 minutes
	system time =      15.08 seconds =       0.25 minutes
	total time  =        346 seconds =       5.77 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:36:16 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5382305166817787 [Eh]
	 Singles Energy            =      -0.0000000000000514 [Eh]
	 Same-Spin Energy          =      -0.4583160883488627 [Eh]
	 Opposite-Spin Energy      =      -1.1965637148013550 [Eh]
	 Correlation Energy        =      -1.6548798031502689 [Eh]
	 Total Energy              =    -542.1931103198320443 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1527720294496209 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4358764577616261 [Eh]
	 SCS Correlation Energy    =      -1.5886484872112983 [Eh]
	 SCS Total Energy          =    -542.1268790038931229 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:36:22 2019
Module time:
	user time   =      16.96 seconds =       0.28 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =     930.71 seconds =      15.51 minutes
	system time =      15.66 seconds =       0.26 minutes
	total time  =        352 seconds =       5.87 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19311031983204)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049518236591        0.000000000000        0.000000000000
        2     -542.193110319832      -90.105396358413      -90.105396358413

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  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   -90.105396
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 g5
*** at Tue Mar 12 15:36:23 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7686588979E-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:   -30.96940900191337   -3.09694e+01   2.56596e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.75851049854020   -1.36789e+02   2.76693e-01 
   @DF-RHF iter   2:  -290.07194232160009   -1.22313e+02   1.58314e-01 DIIS
   @DF-RHF iter   3:  -295.23401188810925   -5.16207e+00   3.23143e-02 DIIS
   @DF-RHF iter   4:  -296.67991047283505   -1.44590e+00   7.68697e-03 DIIS
   @DF-RHF iter   5:  -296.72414054341914   -4.42301e-02   1.42168e-03 DIIS
   @DF-RHF iter   6:  -296.72662846528942   -2.48792e-03   1.65051e-04 DIIS
   @DF-RHF iter   7:  -296.72669654093511   -6.80756e-05   2.60333e-05 DIIS
   @DF-RHF iter   8:  -296.72670035528370   -3.81435e-06   5.80530e-06 DIIS
   @DF-RHF iter   9:  -296.72670048879320   -1.33510e-07   7.06488e-07 DIIS
   @DF-RHF iter  10:  -296.72670049130431   -2.51111e-09   2.36037e-07 DIIS
   @DF-RHF iter  11:  -296.72670049150662   -2.02306e-10   2.79010e-08 DIIS
   @DF-RHF iter  12:  -296.72670049151066   -4.03588e-12   4.06401e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437604     2Ap    -5.286122     3Ap    -5.285943  
       1App   -5.285858     4Ap    -1.979658     5Ap    -1.979620  
       2App   -1.979545     3App   -1.979350     6Ap    -1.979340  
       7Ap    -0.584257     4App   -0.105794     8Ap    -0.105593  
       9Ap    -0.104782  

    Virtual:                                                              

      10Ap     0.183655    11Ap     0.235211    12Ap     0.285717  
       5App    0.322961    13Ap     0.328342    14Ap     0.343777  
      15Ap     0.413502    16Ap     0.436382    17Ap     0.464669  
       6App    0.504187    18Ap     0.512997    19Ap     0.581164  
      20Ap     0.615369     7App    0.617895    21Ap     0.638216  
      22Ap     0.699634    23Ap     0.711972     8App    0.722220  
      24Ap     0.772668     9App    0.804137    25Ap     0.804959  
      10App    0.830299    26Ap     0.835591    27Ap     0.863533  
      28Ap     0.877155    29Ap     0.883049    11App    0.889386  
      12App    0.890136    30Ap     0.896335    31Ap     0.934947  
      13App    0.971274    32Ap     1.032837    33Ap     1.059163  
      34Ap     1.114652    35Ap     1.161764    36Ap     1.219827  
      37Ap     1.285034    38Ap     1.343228    39Ap     1.385139  
      14App    1.612719    40Ap     1.683577    41Ap     1.753385  
      42Ap     1.818334    43Ap     1.863919    44Ap     1.885375  
      45Ap     1.931784    46Ap     1.960225    15App    2.037476  
      47Ap     2.054668    16App    2.126058    48Ap     2.172781  
      49Ap     2.203497    17App    2.204893    18App    2.241661  
      50Ap     2.270575    19App    2.273231    20App    2.342956  
      51Ap     2.353119    21App    2.389442    52Ap     2.393816  
      53Ap     2.423992    54Ap     2.476188    55Ap     2.491306  
      22App    2.500943    56Ap     2.543384    23App    2.566448  
      57Ap     2.689570    58Ap     2.739046    59Ap     2.776831  
      24App    2.797628    60Ap     2.812548    25App    2.951402  
      61Ap     2.964529    26App    2.972436    62Ap     3.048452  
      63Ap     3.079322    64Ap     3.179332    27App    3.219280  
      65Ap     3.261658    66Ap     3.293891    67Ap     3.319055  
      68Ap     3.370518    69Ap     3.456186    70Ap     3.533422  
      28App    3.542333    71Ap     3.608214    72Ap     3.693494  
      73Ap     3.986727    29App    4.014619    30App    4.057261  
      31App    4.111697    32App    4.150113    33App    4.168947  
      34App    4.241156    35App    4.329969    74Ap     4.359677  
      75Ap     4.426803    76Ap     4.459025    36App    4.459978  
      37App    4.485921    77Ap     4.552805    78Ap     4.713599  
      79Ap     4.874080    80Ap     4.980313    81Ap     5.084421  
      82Ap     5.140114    38App    5.262404    83Ap     5.294666  
      84Ap     5.512318    85Ap     5.938508    86Ap     6.270996  
      87Ap     6.328274    88Ap     6.407724    89Ap     6.451172  
      39App   19.429998    90Ap    19.464721    91Ap    19.549648  
      92Ap    19.578505    93Ap    19.761663    94Ap    26.792828  
      95Ap    26.917261    96Ap    27.043730    97Ap    56.749598  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72670049151066

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2664694431972521
    Two-Electron Energy =                 228.5397689516865967
    Total Energy =                       -296.7267004915106554


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3764815270E-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:  -296.73116815694868   -2.96731e+02   1.16612e-03 
   @DF-RHF iter   1:  -296.74240535970802   -1.12372e-02   1.58017e-04 
   @DF-RHF iter   2:  -296.74343055517710   -1.02520e-03   4.97302e-05 DIIS
   @DF-RHF iter   3:  -296.74356964853973   -1.39093e-04   1.40115e-05 DIIS
   @DF-RHF iter   4:  -296.74357411871785   -4.47018e-06   4.44737e-06 DIIS
   @DF-RHF iter   5:  -296.74357478388379   -6.65166e-07   9.83420e-07 DIIS
   @DF-RHF iter   6:  -296.74357482428377   -4.04000e-08   4.75100e-07 DIIS
   @DF-RHF iter   7:  -296.74357483294403   -8.66027e-09   5.99768e-08 DIIS
   @DF-RHF iter   8:  -296.74357483318886   -2.44825e-10   1.02031e-08 DIIS
   @DF-RHF iter   9:  -296.74357483319147   -2.61480e-12   2.56658e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464592     2Ap    -5.312777     1App   -5.312776  
       3Ap    -5.312775     4Ap    -2.006676     5Ap    -2.006676  
       2App   -2.006676     6Ap    -2.006670     3App   -2.006669  
       7Ap    -0.607666     4App   -0.126066     8Ap    -0.126043  
       9Ap    -0.126023  

    Virtual:                                                              

      10Ap     0.126026    11Ap     0.154588    12Ap     0.178116  
       5App    0.182721    13Ap     0.186856    14Ap     0.194422  
       6App    0.214646    15Ap     0.214965    16Ap     0.236940  
      17Ap     0.251087    18Ap     0.265044     7App    0.275608  
      19Ap     0.285992     8App    0.297066    20Ap     0.302352  
      21Ap     0.317553    22Ap     0.324904     9App    0.332404  
      23Ap     0.336770    10App    0.343380    24Ap     0.349172  
      11App    0.360871    25Ap     0.366997    26Ap     0.375999  
      12App    0.384787    27Ap     0.388021    28Ap     0.394650  
      29Ap     0.405917    30Ap     0.413841    13App    0.432954  
      31Ap     0.434819    14App    0.436268    32Ap     0.438558  
      15App    0.447133    33Ap     0.465903    34Ap     0.473258  
      35Ap     0.481280    16App    0.493161    17App    0.497172  
      36Ap     0.499269    37Ap     0.500035    38Ap     0.514475  
      39Ap     0.543871    18App    0.545388    40Ap     0.551839  
      19App    0.552570    41Ap     0.566567    20App    0.569679  
      42Ap     0.571074    43Ap     0.588247    21App    0.600548  
      44Ap     0.605319    45Ap     0.614068    22App    0.619841  
      46Ap     0.621180    47Ap     0.634472    48Ap     0.656476  
      23App    0.661260    49Ap     0.670854    50Ap     0.674815  
      51Ap     0.686357    24App    0.695447    52Ap     0.696468  
      53Ap     0.702607    54Ap     0.718012    25App    0.719369  
      26App    0.725887    27App    0.740940    55Ap     0.745464  
      56Ap     0.768613    57Ap     0.775452    28App    0.776930  
      29App    0.781079    58Ap     0.804600    59Ap     0.815742  
      30App    0.827940    60Ap     0.829828    61Ap     0.844725  
      31App    0.845516    62Ap     0.848573    63Ap     0.865532  
      64Ap     0.872089    65Ap     0.887612    32App    0.904170  
      66Ap     0.904990    67Ap     0.918264    33App    0.934375  
      68Ap     0.939494    69Ap     0.996570    70Ap     1.002865  
      34App    1.016976    35App    1.022433    71Ap     1.036390  
      72Ap     1.052100    73Ap     1.068559    74Ap     1.089810  
      75Ap     1.136940    76Ap     1.137887    36App    1.143997  
      77Ap     1.178911    78Ap     1.221501    79Ap     1.282143  
      80Ap     1.303120    81Ap     1.331535    37App    1.344805  
      82Ap     1.377399    38App    1.384671    83Ap     1.387945  
      39App    1.389142    84Ap     1.390936    40App    1.397976  
      41App    1.416088    85Ap     1.426653    86Ap     1.429949  
      42App    1.440565    87Ap     1.442578    88Ap     1.461195  
      43App    1.481067    89Ap     1.484749    90Ap     1.500515  
      44App    1.508235    91Ap     1.518890    45App    1.537276  
      92Ap     1.547248    46App    1.560389    93Ap     1.571160  
      94Ap     1.596770    95Ap     1.606270    96Ap     1.615240  
      47App    1.629549    97Ap     1.636746    48App    1.639026  
      98Ap     1.657637    49App    1.669722    99Ap     1.677535  
     100Ap     1.684380    50App    1.712967   101Ap     1.715092  
     102Ap     1.723426    51App    1.730701   103Ap     1.736254  
      52App    1.744257   104Ap     1.758950    53App    1.776885  
     105Ap     1.781605   106Ap     1.809371    54App    1.828944  
     107Ap     1.830785   108Ap     1.851849   109Ap     1.874942  
     110Ap     1.887028   111Ap     1.916425    55App    1.920293  
     112Ap     1.925751   113Ap     1.945319   114Ap     1.958680  
      56App    1.980941    57App    2.033234   115Ap     2.034109  
      58App    2.044975   116Ap     2.055704   117Ap     2.072103  
      59App    2.083389   118Ap     2.097909   119Ap     2.137735  
     120Ap     2.164098    60App    2.181653   121Ap     2.198599  
     122Ap     2.242026    61App    2.257701   123Ap     2.265826  
      62App    2.310170   124Ap     2.335498   125Ap     2.412662  
      63App    2.487200   126Ap     2.493715    64App    2.521442  
     127Ap     2.526847   128Ap     2.581714   129Ap     2.604101  
     130Ap     2.620922   131Ap     2.661875    65App    2.714773  
     132Ap     2.729823    66App    2.790526   133Ap     2.850007  
     134Ap     2.909950   135Ap     3.007321   136Ap     3.019815  
     137Ap     3.165938   138Ap     3.221136   139Ap     3.239119  
     140Ap     3.355706   141Ap     3.384741   142Ap     3.592233  
     143Ap     3.633109    67App    3.724844    68App    3.749668  
     144Ap     3.750722    69App    3.754867   145Ap     3.775693  
      70App    3.778020   146Ap     3.788250    71App    3.805828  
     147Ap     3.812175    72App    3.852501    73App    3.934429  
     148Ap     3.939005   149Ap     3.957840    74App    3.960486  
      75App    3.970408   150Ap     4.014334    76App    4.021190  
     151Ap     4.037350    77App    4.051197    78App    4.120939  
      79App    4.124091   152Ap     4.150329   153Ap     4.166769  
     154Ap     4.190307   155Ap     4.243278    80App    4.279861  
     156Ap     4.282301   157Ap     4.315281   158Ap     4.330542  
      81App    4.352126   159Ap     4.352130    82App    4.432220  
     160Ap     4.436164    83App    4.469395   161Ap     4.489467  
      84App    4.501430   162Ap     4.508958   163Ap     4.554436  
      85App    4.585852   164Ap     4.617652   165Ap     4.661691  
      86App    4.690474   166Ap     4.702543    87App    4.705738  
     167Ap     4.713788    88App    4.733121    89App    4.755665  
     168Ap     4.765817    90App    4.801891   169Ap     4.805496  
     170Ap     4.809057    91App    4.819030   171Ap     4.835569  
     172Ap     4.843517   173Ap     4.882685    92App    4.888868  
      93App    4.895279   174Ap     4.940983    94App    4.941227  
      95App    4.949435   175Ap     4.963346    96App    4.969480  
     176Ap     4.978766    97App    4.981106   177Ap     4.990218  
      98App    4.997555   178Ap     5.016257    99App    5.037211  
     179Ap     5.040585   180Ap     5.068397   181Ap     5.102121  
     100App    5.116161   101App    5.162479   182Ap     5.164833  
     183Ap     5.184387   102App    5.231653   184Ap     5.238187  
     185Ap     5.248226   186Ap     5.277863   187Ap     5.290828  
     188Ap     5.327497   103App    5.336320   189Ap     5.359665  
     190Ap     5.387925   191Ap     5.440346   192Ap     5.492147  
     193Ap     5.526967   104App    5.536584   194Ap     5.569502  
     195Ap     5.591163   196Ap     5.658222   197Ap     5.690386  
     198Ap     5.748048   199Ap     5.845037   200Ap     5.899880  
     201Ap     5.922628   202Ap     5.982740   105App    6.022287  
     203Ap     6.026708   106App    6.139834   204Ap     6.175998  
     205Ap     6.260817   206Ap     6.277409   107App    6.288659  
     108App    6.376028   207Ap     6.416805   109App    6.435072  
     110App    6.524652   111App    6.530701   208Ap     6.534693  
     112App    6.585050   209Ap     6.629442   113App    6.672213  
     210Ap     6.678919   114App    6.829345   211Ap     6.836617  
     212Ap     6.851078   115App    6.859327   213Ap     6.995938  
     214Ap     7.039980   116App    7.117581   215Ap     7.174500  
     216Ap     7.203467   117App    7.272050   118App    7.369238  
     217Ap     7.380266   119App    7.400963   120App    7.443267  
     121App    7.488776   122App    7.492960   218Ap     7.520706  
     123App    7.588080   124App    7.639413   219Ap     7.667027  
     220Ap     7.736941   125App    7.809540   221Ap     7.904792  
     126App    7.941717   222Ap     7.991810   223Ap     8.014251  
     224Ap     8.123390   225Ap     8.164766   226Ap     8.256824  
     227Ap     8.400540   228Ap     8.450429   229Ap     8.772788  
     230Ap     8.788080   231Ap     8.904997   232Ap     8.934630  
     233Ap     9.036599   234Ap     9.488960   235Ap     9.547279  
     236Ap     9.582902   237Ap     9.654154   238Ap     9.893408  
     239Ap     9.905603   240Ap    11.529052   241Ap    11.734458  
     242Ap    15.005457   243Ap    15.073410   244Ap    15.423429  
     127App   35.503112   245Ap    35.529532   246Ap    35.726816  
     247Ap    44.023615   248Ap    67.441697   249Ap    67.611342  
     250Ap    94.766986   251Ap    94.856333   252Ap    95.317384  
     253Ap   119.022943  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357483319147

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429775199528649
    Two-Electron Energy =                 227.8994026867613911
    Total Energy =                       -296.7435748331914738



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:   190.6088      Y:    89.9105      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -198.2339      Y:   -93.5079      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.6251      Y:    -3.5974      Z:     0.0000     Total:     8.4311

  Dipole Moment: [D]
     X:   -19.3811      Y:    -9.1436      Z:     0.0000     Total:    21.4297


*** tstop() called on g5 at Tue Mar 12 15:36:44 2019
Module time:
	user time   =      59.58 seconds =       0.99 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =     990.69 seconds =      16.51 minutes
	system time =      16.29 seconds =       0.27 minutes
	total time  =        374 seconds =       6.23 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:36:44 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435748331914738 [Eh]
	 Singles Energy            =      -0.0000000000000083 [Eh]
	 Same-Spin Energy          =      -0.2125086670664408 [Eh]
	 Opposite-Spin Energy      =      -0.3828718017875324 [Eh]
	 Correlation Energy        =      -0.5953804688539815 [Eh]
	 Total Energy              =    -297.3389553020454628 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708362223554803 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4594461621450389 [Eh]
	 SCS Correlation Energy    =      -0.5302823845005276 [Eh]
	 SCS Total Energy          =    -297.2738572176920115 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:36:48 2019
Module time:
	user time   =      12.65 seconds =       0.21 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1003.34 seconds =      16.72 minutes
	system time =      16.75 seconds =       0.28 minutes
	total time  =        378 seconds =       6.30 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33895530204546)

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


*** tstart() called on g5
*** at Tue Mar 12 15:36:48 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7686588979E-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:  -241.08993168779674   -2.41090e+02   8.33616e-02 
   @DF-RHF iter   1:  -243.22978135536414   -2.13985e+00   1.04197e-02 
   @DF-RHF iter   2:  -243.36124948670039   -1.31468e-01   4.35107e-03 DIIS
   @DF-RHF iter   3:  -243.38516304894100   -2.39136e-02   1.03667e-03 DIIS
   @DF-RHF iter   4:  -243.38743166395020   -2.26862e-03   2.55639e-04 DIIS
   @DF-RHF iter   5:  -243.38758177087283   -1.50107e-04   9.29040e-05 DIIS
   @DF-RHF iter   6:  -243.38760676335539   -2.49925e-05   2.11285e-05 DIIS
   @DF-RHF iter   7:  -243.38760801645043   -1.25310e-06   5.96402e-06 DIIS
   @DF-RHF iter   8:  -243.38760810527450   -8.88241e-08   1.60537e-06 DIIS
   @DF-RHF iter   9:  -243.38760811194589   -6.67140e-09   4.43651e-07 DIIS
   @DF-RHF iter  10:  -243.38760811253093   -5.85032e-10   1.58886e-07 DIIS
   @DF-RHF iter  11:  -243.38760811259777   -6.68479e-11   4.44632e-08 DIIS
   @DF-RHF iter  12:  -243.38760811260448   -6.70752e-12   1.74707e-08 DIIS
   @DF-RHF iter  13:  -243.38760811260499   -5.11591e-13   5.95760e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793876     2Ap   -15.792176     3Ap   -15.792141  
       4Ap   -11.601124     5Ap   -11.447515     6Ap    -1.525477  
       7Ap    -1.389859     8Ap    -1.375749     9Ap    -1.136093  
      10Ap    -1.037890    11Ap    -0.979975    12Ap    -0.940684  
      13Ap    -0.865188    14Ap    -0.861623     1App   -0.827975  
      15Ap    -0.801296     2App   -0.746798    16Ap    -0.727906  
       3App   -0.623857     4App   -0.594418  

    Virtual:                                                              

      17Ap    -0.028215     5App    0.006492    18Ap     0.010423  
      19Ap     0.026501    20Ap     0.041788    21Ap     0.075158  
      22Ap     0.100661    23Ap     0.108863     6App    0.116215  
      24Ap     0.124709     7App    0.133507    25Ap     0.153576  
      26Ap     0.201854    27Ap     0.217045    28Ap     0.299542  
      29Ap     0.318307    30Ap     0.336093    31Ap     0.372604  
       8App    0.470424    32Ap     0.497102    33Ap     0.521364  
       9App    0.534022    34Ap     0.545523    35Ap     0.565843  
      36Ap     0.575805    37Ap     0.697005    38Ap     0.701667  
      10App    0.723492    39Ap     0.724696    40Ap     0.743315  
      41Ap     0.777981    11App    0.816128    42Ap     0.823495  
      12App    0.837998    43Ap     0.855927    44Ap     0.880528  
      45Ap     0.910691    13App    0.921541    46Ap     0.932777  
      47Ap     0.941919    14App    0.944477    48Ap     0.945666  
      15App    0.947389    49Ap     0.983114    16App    1.052135  
      50Ap     1.054638    51Ap     1.089305    52Ap     1.107004  
      53Ap     1.141518    54Ap     1.188240    17App    1.219807  
      55Ap     1.259562    18App    1.292399    19App    1.303366  
      56Ap     1.303488    20App    1.378588    21App    1.399443  
      57Ap     1.408114    58Ap     1.440296    59Ap     1.519990  
      22App    1.618339    23App    1.666612    60Ap     1.746699  
      61Ap     1.802638    24App    1.849765    62Ap     1.883863  
      25App    1.891618    63Ap     1.935154    26App    1.940419  
      64Ap     1.954393    65Ap     1.979714    66Ap     2.009064  
      67Ap     2.043652    27App    2.066056    68Ap     2.105004  
      69Ap     2.121089    70Ap     2.165128    71Ap     2.273035  
      72Ap     2.333616    73Ap     2.423399    28App    2.423633  
      74Ap     2.432265    75Ap     2.508373    76Ap     2.567232  
      29App    2.595749    77Ap     2.638998    30App    2.653599  
      31App    2.687345    32App    2.778304    78Ap     2.803329  
      33App    2.928044    34App    2.972968    79Ap     3.069950  
      35App    3.115664    80Ap     3.139132    81Ap     3.166651  
      82Ap     3.184581    83Ap     3.267151    84Ap     3.348396  
      85Ap     3.402215    86Ap     3.425339    87Ap     3.809567  
      88Ap     3.875857    36App    7.695704    89Ap     7.710901  
      90Ap     7.752193    91Ap     9.186832    37App   10.125168  
      92Ap    10.125573    38App   10.125588    93Ap    10.140470  
      94Ap    10.287008    39App   53.915306    95Ap    53.981990  
      96Ap    54.177919    97Ap   128.469802  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38760811260499

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9380342659432017
    Two-Electron Energy =                 266.1073942690108538
    Total Energy =                       -243.3876081126049939


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3764815270E-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:  -243.52188702711513   -2.43522e+02   1.33793e-02 
   @DF-RHF iter   1:  -243.66291084315867   -1.41024e-01   4.22699e-04 
   @DF-RHF iter   2:  -243.66383964250628   -9.28799e-04   7.47361e-05 DIIS
   @DF-RHF iter   3:  -243.66390255768465   -6.29152e-05   2.75230e-05 DIIS
   @DF-RHF iter   4:  -243.66391193097041   -9.37329e-06   7.02534e-06 DIIS
   @DF-RHF iter   5:  -243.66391286974698   -9.38777e-07   1.80901e-06 DIIS
   @DF-RHF iter   6:  -243.66391292011585   -5.03689e-08   6.72458e-07 DIIS
   @DF-RHF iter   7:  -243.66391292864813   -8.53228e-09   1.35285e-07 DIIS
   @DF-RHF iter   8:  -243.66391292898788   -3.39753e-10   5.47249e-08 DIIS
   @DF-RHF iter   9:  -243.66391292904342   -5.55360e-11   1.31725e-08 DIIS
   @DF-RHF iter  10:  -243.66391292904888   -5.45697e-12   5.21766e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789510     2Ap   -15.789431     3Ap   -15.787247  
       4Ap   -11.595726     5Ap   -11.440118     6Ap    -1.535203  
       7Ap    -1.400465     8Ap    -1.387146     9Ap    -1.142972  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938345  
      13Ap    -0.861699    14Ap    -0.858977     1App   -0.826236  
      15Ap    -0.797590     2App   -0.745547    16Ap    -0.727184  
       3App   -0.622277     4App   -0.592858  

    Virtual:                                                              

      17Ap    -0.084184    18Ap    -0.061029    19Ap    -0.056675  
       5App   -0.049046    20Ap    -0.034629    21Ap    -0.029886  
      22Ap    -0.010518     6App   -0.009442    23Ap    -0.005243  
      24Ap     0.011130     7App    0.019241    25Ap     0.032921  
      26Ap     0.044125     8App    0.046273    27Ap     0.055486  
       9App    0.063451    28Ap     0.069290    10App    0.073389  
      29Ap     0.076918    30Ap     0.086014    11App    0.088206  
      31Ap     0.097644    12App    0.111545    32Ap     0.118056  
      33Ap     0.122327    13App    0.128301    34Ap     0.131969  
      35Ap     0.134685    14App    0.147138    36Ap     0.155551  
      37Ap     0.160465    38Ap     0.174384    39Ap     0.177350  
      15App    0.184546    16App    0.194688    40Ap     0.195325  
      41Ap     0.200542    17App    0.207393    42Ap     0.208468  
      43Ap     0.217956    44Ap     0.229858    45Ap     0.238075  
      18App    0.239229    46Ap     0.249953    19App    0.260785  
      47Ap     0.268188    48Ap     0.273936    49Ap     0.285510  
      20App    0.300598    50Ap     0.301286    51Ap     0.308244  
      52Ap     0.316832    21App    0.317106    22App    0.330931  
      53Ap     0.336326    23App    0.345991    54Ap     0.347748  
      55Ap     0.361578    56Ap     0.370868    57Ap     0.375760  
      24App    0.388397    58Ap     0.405541    59Ap     0.415412  
      60Ap     0.423974    25App    0.425159    61Ap     0.427166  
      62Ap     0.432797    26App    0.441905    63Ap     0.443347  
      64Ap     0.457664    65Ap     0.467832    27App    0.479740  
      66Ap     0.488457    67Ap     0.509540    68Ap     0.524639  
      69Ap     0.532288    28App    0.535768    29App    0.545513  
      30App    0.557321    70Ap     0.560767    71Ap     0.578879  
      31App    0.583034    72Ap     0.594096    32App    0.595372  
      33App    0.614263    73Ap     0.619774    74Ap     0.632024  
      34App    0.633052    75Ap     0.647070    76Ap     0.663611  
      35App    0.681425    77Ap     0.690652    78Ap     0.698054  
      79Ap     0.710828    36App    0.739517    80Ap     0.745713  
      81Ap     0.756565    82Ap     0.760224    83Ap     0.770222  
      37App    0.777396    84Ap     0.786457    85Ap     0.796238  
      38App    0.796633    86Ap     0.825681    87Ap     0.841599  
      88Ap     0.874660    89Ap     0.890960    90Ap     0.920204  
      39App    0.929411    91Ap     0.958694    92Ap     0.965851  
      40App    0.966282    93Ap     0.985388    41App    0.992093  
      94Ap     1.014814    95Ap     1.029826    96Ap     1.032537  
      97Ap     1.054506    42App    1.057105    43App    1.065901  
      98Ap     1.086146    44App    1.091150    45App    1.117904  
      99Ap     1.130625   100Ap     1.148182    46App    1.176100  
     101Ap     1.180164    47App    1.207046   102Ap     1.217448  
      48App    1.246697   103Ap     1.255684    49App    1.291862  
     104Ap     1.293530   105Ap     1.299408   106Ap     1.315861  
     107Ap     1.339304    50App    1.374110   108Ap     1.378649  
     109Ap     1.393826   110Ap     1.420605   111Ap     1.447361  
     112Ap     1.467322    51App    1.507235   113Ap     1.519991  
     114Ap     1.528903    52App    1.566569   115Ap     1.571193  
     116Ap     1.605327   117Ap     1.618326   118Ap     1.637509  
      53App    1.639364   119Ap     1.680142    54App    1.686342  
      55App    1.717414   120Ap     1.731796    56App    1.831206  
     121Ap     1.839892    57App    1.840730   122Ap     1.847632  
      58App    1.852273    59App    1.855325   123Ap     1.873325  
     124Ap     1.882226    60App    1.891237    61App    1.917607  
     125Ap     1.919525   126Ap     1.941553   127Ap     1.944590  
     128Ap     1.952933    62App    1.994862   129Ap     1.997199  
     130Ap     2.010895   131Ap     2.021160   132Ap     2.057469  
     133Ap     2.122705    63App    2.170212    64App    2.180624  
     134Ap     2.193000   135Ap     2.207038    65App    2.212532  
     136Ap     2.266375   137Ap     2.289165   138Ap     2.353429  
     139Ap     2.402847   140Ap     2.413169   141Ap     2.421039  
     142Ap     2.500114   143Ap     2.537283    66App    2.565720  
      67App    2.612411   144Ap     2.650646    68App    2.692715  
     145Ap     2.783794   146Ap     2.805492   147Ap     2.845832  
      69App    2.884869   148Ap     2.922553   149Ap     2.946262  
     150Ap     2.971181   151Ap     2.991720    70App    2.992262  
      71App    3.008737   152Ap     3.044224   153Ap     3.056537  
      72App    3.070820   154Ap     3.076333    73App    3.140315  
      74App    3.158338   155Ap     3.172007    75App    3.186924  
     156Ap     3.210532   157Ap     3.259608   158Ap     3.281689  
      76App    3.282100   159Ap     3.285033    77App    3.297530  
      78App    3.301413    79App    3.327692   160Ap     3.330878  
     161Ap     3.353401    80App    3.362559   162Ap     3.387293  
     163Ap     3.424785   164Ap     3.463123   165Ap     3.477890  
      81App    3.487120    82App    3.531383   166Ap     3.557818  
     167Ap     3.580607    83App    3.595091   168Ap     3.607396  
      84App    3.632083   169Ap     3.644325    85App    3.659345  
     170Ap     3.682028   171Ap     3.717705    86App    3.736854  
     172Ap     3.769606   173Ap     3.814408    87App    3.823616  
     174Ap     3.878774    88App    3.904487   175Ap     3.935568  
      89App    3.939170   176Ap     3.946306    90App    4.020594  
      91App    4.042981   177Ap     4.045150   178Ap     4.065507  
     179Ap     4.102300    92App    4.125790   180Ap     4.143699  
      93App    4.180782    94App    4.206533   181Ap     4.211562  
      95App    4.219012   182Ap     4.233774    96App    4.239409  
     183Ap     4.246530   184Ap     4.273794    97App    4.289787  
     185Ap     4.322419   186Ap     4.348101    98App    4.349228  
     187Ap     4.368574    99App    4.389334   188Ap     4.429749  
     189Ap     4.439554   100App    4.455867   190Ap     4.476911  
     191Ap     4.511925   192Ap     4.542431   193Ap     4.569663  
     194Ap     4.591715   195Ap     4.607513   196Ap     4.636640  
     101App    4.671287   197Ap     4.725205   198Ap     4.832165  
     199Ap     4.882495   200Ap     4.920249   201Ap     4.946090  
     102App    4.980147   103App    4.982153   202Ap     4.997305  
     104App    5.017023   203Ap     5.017116   204Ap     5.034219  
     105App    5.045189   106App    5.086305   205Ap     5.142865  
     107App    5.145103   108App    5.202401   206Ap     5.256536  
     109App    5.271839   207Ap     5.276352   208Ap     5.341322  
     209Ap     5.387697   110App    5.396405   111App    5.402002  
     210Ap     5.460348   211Ap     5.502552   112App    5.515984  
     212Ap     5.557831   213Ap     5.570289   113App    5.571412  
     114App    5.612754   214Ap     5.635404   215Ap     5.678421  
     115App    5.746211   216Ap     5.783434   116App    5.796559  
     217Ap     5.822789   117App    5.851557   118App    5.867051  
     218Ap     5.887901   219Ap     5.945485   220Ap     5.990854  
     119App    6.013272   221Ap     6.040483   120App    6.086191  
     222Ap     6.109471   223Ap     6.152477   224Ap     6.183607  
     225Ap     6.329139   226Ap     6.443211   227Ap     6.602614  
     228Ap     6.743853   229Ap     6.838210   230Ap     6.989461  
     231Ap     7.057827   232Ap     7.139032   233Ap     7.184754  
     234Ap     7.320864   121App   10.007530   235Ap    10.039605  
     122App   10.059012   236Ap    10.060535   123App   10.062143  
     237Ap    10.076313   124App   10.082026   238Ap    10.098852  
     239Ap    10.129343   240Ap    10.368971   125App   12.538964  
     241Ap    12.556540   126App   12.572128   242Ap    12.631214  
     243Ap    12.659358   244Ap    17.164364   245Ap    24.420064  
     246Ap    24.738445   247Ap    34.034392   248Ap    34.087883  
     249Ap    34.541374   127App   83.996934   250Ap    84.027840  
     251Ap    84.253730   252Ap    88.408837   253Ap   289.115115  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391292904888

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4989094759158661
    Two-Electron Energy =                 266.3919646625396354
    Total Energy =                       -243.6639129290488768



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:37:11 2019
Module time:
	user time   =      63.54 seconds =       1.06 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    1066.90 seconds =      17.78 minutes
	system time =      17.53 seconds =       0.29 minutes
	total time  =        401 seconds =       6.68 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:37:11 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639129290488768 [Eh]
	 Singles Energy            =      -0.0000000000001096 [Eh]
	 Same-Spin Energy          =      -0.2393138986901623 [Eh]
	 Opposite-Spin Energy      =      -0.8068614312650905 [Eh]
	 Correlation Energy        =      -1.0461753299553624 [Eh]
	 Total Energy              =    -244.7100882590042374 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797712995633874 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682337175181085 [Eh]
	 SCS Correlation Energy    =      -1.0480050170816055 [Eh]
	 SCS Total Energy          =    -244.7119179461304839 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:37:16 2019
Module time:
	user time   =      13.86 seconds =       0.23 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1080.76 seconds =      18.01 minutes
	system time =      18.04 seconds =       0.30 minutes
	total time  =        406 seconds =       6.77 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71008825900424)

   ==> 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 g5
*** at Tue Mar 12 15:37:16 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =  315.093948459411536

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7686588979E-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:  -288.42458475135879   -2.88425e+02   2.62853e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -429.44765592146007   -1.41023e+02   2.52046e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -411.65869132254778    1.77890e+01   2.19379e-01 DIIS
   @DF-RHF iter   3:  -492.00490546192759   -8.03462e+01   1.40386e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -462.38902475991569    2.96159e+01   1.13540e-01 DIIS
   @DF-RHF iter   5:  -519.48834823476420   -5.70993e+01   6.93170e-02 DIIS
   @DF-RHF iter   6:  -537.37286229588653   -1.78845e+01   3.46700e-02 DIIS
   @DF-RHF iter   7:  -539.93507129525528   -2.56221e+00   1.48203e-02 DIIS
   @DF-RHF iter   8:  -540.22424554724853   -2.89174e-01   3.55553e-03 DIIS
   @DF-RHF iter   9:  -540.24469161352704   -2.04461e-02   1.24636e-03 DIIS
   @DF-RHF iter  10:  -540.24792174301888   -3.23013e-03   3.54580e-04 DIIS
   @DF-RHF iter  11:  -540.24819838542214   -2.76642e-04   1.38826e-04 DIIS
   @DF-RHF iter  12:  -540.24824975674903   -5.13713e-05   6.28543e-05 DIIS
   @DF-RHF iter  13:  -540.24825799786709   -8.24112e-06   3.75662e-05 DIIS
   @DF-RHF iter  14:  -540.24825992143496   -1.92357e-06   1.65377e-05 DIIS
   @DF-RHF iter  15:  -540.24826058501947   -6.63585e-07   3.71509e-06 DIIS
   @DF-RHF iter  16:  -540.24826063386649   -4.88470e-08   9.36487e-07 DIIS
   @DF-RHF iter  17:  -540.24826063701983   -3.15333e-09   2.73676e-07 DIIS
   @DF-RHF iter  18:  -540.24826063723344   -2.13618e-10   8.29115e-08 DIIS
   @DF-RHF iter  19:  -540.24826063725322   -1.97815e-11   2.71941e-08 DIIS
   @DF-RHF iter  20:  -540.24826063725584   -2.61480e-12   7.39555e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.671816     2Ap   -15.654407     3Ap   -15.627008  
       4Ap   -11.461814     5Ap   -11.337384     6Ap    -7.584154  
       7Ap    -5.433708     8Ap    -5.432274     1App   -5.431693  
       9Ap    -2.127546    10Ap    -2.127116     2App   -2.126502  
       3App   -2.125125    11Ap    -2.125081    12Ap    -1.388814  
      13Ap    -1.257956    14Ap    -1.231178    15Ap    -1.013643  
      16Ap    -0.906871    17Ap    -0.843888    18Ap    -0.800364  
      19Ap    -0.744098    20Ap    -0.737708     4App   -0.701085  
      21Ap    -0.700797    22Ap    -0.672601     5App   -0.625120  
      23Ap    -0.615238     6App   -0.491280     7App   -0.453312  
      24Ap    -0.260385    25Ap    -0.250514     8App   -0.248171  

    Virtual:                                                              

      26Ap     0.105219    27Ap     0.138214     9App    0.140320  
      28Ap     0.170901    29Ap     0.188553    30Ap     0.210714  
      10App    0.217149    31Ap     0.233293    32Ap     0.294732  
      33Ap     0.325229    34Ap     0.364897    35Ap     0.450831  
      36Ap     0.456212    37Ap     0.496800    38Ap     0.573771  
      11App    0.583148    39Ap     0.622844    40Ap     0.639846  
      12App    0.658113    41Ap     0.670318    13App    0.685950  
      42Ap     0.686470    43Ap     0.690966    44Ap     0.712641  
      45Ap     0.726965    14App    0.736708    15App    0.746104  
      46Ap     0.746305    47Ap     0.762621    48Ap     0.804301  
      49Ap     0.822021    16App    0.829296    50Ap     0.854996  
      51Ap     0.875493    52Ap     0.893999    53Ap     0.941140  
      17App    0.944654    54Ap     0.976210    18App    0.991303  
      55Ap     1.023635    56Ap     1.061271    19App    1.063241  
      57Ap     1.092336    58Ap     1.192823    59Ap     1.241569  
      60Ap     1.309705    61Ap     1.338590    20App    1.339170  
      21App    1.411003    62Ap     1.442115    22App    1.460004  
      23App    1.519338    24App    1.540775    63Ap     1.543165  
      64Ap     1.570943    65Ap     1.638594    25App    1.723456  
      26App    1.792405    66Ap     1.870085    67Ap     1.956521  
      27App    1.969852    68Ap     2.002510    28App    2.015755  
      69Ap     2.051085    70Ap     2.086213    29App    2.087178  
      71Ap     2.105306    72Ap     2.139011    73Ap     2.176583  
      30App    2.186964    74Ap     2.240495    75Ap     2.266260  
      76Ap     2.294664    77Ap     2.408438    78Ap     2.457981  
      31App    2.540300    79Ap     2.549876    80Ap     2.581652  
      81Ap     2.633748    82Ap     2.699035    32App    2.735694  
      83Ap     2.774261    33App    2.788480    34App    2.827007  
      35App    2.908837    84Ap     2.918300    36App    3.058927  
      37App    3.113377    85Ap     3.188360    38App    3.232050  
      86Ap     3.259638    87Ap     3.298027    88Ap     3.337030  
      89Ap     3.400803    90Ap     3.486579    91Ap     3.553535  
      92Ap     3.556758    93Ap     3.953278    94Ap     4.014353  
      39App   19.284558    95Ap    19.322034    96Ap    19.431207  
      97Ap    56.603601  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24826063725584

   => Energetics <=

    Nuclear Repulsion Energy =            315.0939484594115356
    One-Electron Energy =               -1474.2671219170201766
    Two-Electron Energy =                 618.9249128203529153
    Total Energy =                       -540.2482606372558394


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =  315.093948459411536

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3764815270E-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:  -540.38725811609424   -5.40387e+02   1.34419e-02 
   @DF-RHF iter   1:  -540.53723354584838   -1.49975e-01   4.44660e-04 
   @DF-RHF iter   2:  -540.53879108764500   -1.55754e-03   8.80822e-05 DIIS
   @DF-RHF iter   3:  -540.53892535805335   -1.34270e-04   3.62869e-05 DIIS
   @DF-RHF iter   4:  -540.53894474166157   -1.93836e-05   1.01196e-05 DIIS
   @DF-RHF iter   5:  -540.53894794827443   -3.20661e-06   3.22911e-06 DIIS
   @DF-RHF iter   6:  -540.53894817942000   -2.31146e-07   1.13681e-06 DIIS
   @DF-RHF iter   7:  -540.53894822090751   -4.14875e-08   2.41200e-07 DIIS
   @DF-RHF iter   8:  -540.53894822260247   -1.69496e-09   1.03074e-07 DIIS
   @DF-RHF iter   9:  -540.53894822287475   -2.72280e-10   2.71902e-08 DIIS
   @DF-RHF iter  10:  -540.53894822289953   -2.47837e-11   1.13682e-08 DIIS
   @DF-RHF iter  11:  -540.53894822290124   -1.70530e-12   2.82544e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.666920     2Ap   -15.652749     3Ap   -15.624299  
       4Ap   -11.456958     5Ap   -11.329185     6Ap    -7.601265  
       7Ap    -5.449835     8Ap    -5.449433     1App   -5.449178  
       9Ap    -2.143975    10Ap    -2.143810     2App   -2.143486  
       3App   -2.143027    11Ap    -2.143008    12Ap    -1.399067  
      13Ap    -1.269146    14Ap    -1.243099    15Ap    -1.020617  
      16Ap    -0.910969    17Ap    -0.841960    18Ap    -0.798142  
      19Ap    -0.755907    20Ap    -0.734675    21Ap    -0.702697  
       4App   -0.699582    22Ap    -0.668844     5App   -0.622926  
      23Ap    -0.613658     6App   -0.489575     7App   -0.452713  
      24Ap    -0.274214    25Ap    -0.264423     8App   -0.262043  

    Virtual:                                                              

      26Ap     0.023275    27Ap     0.047573    28Ap     0.070989  
      29Ap     0.085641     9App    0.086122    30Ap     0.092216  
      31Ap     0.098942    10App    0.110593    11App    0.118183  
      32Ap     0.120991    33Ap     0.126336    34Ap     0.153059  
      12App    0.160612    35Ap     0.162468    36Ap     0.174277  
      13App    0.179459    14App    0.205842    37Ap     0.206059  
      38Ap     0.210733    15App    0.213924    39Ap     0.220039  
      40Ap     0.236717    16App    0.239395    41Ap     0.247832  
      42Ap     0.256912    17App    0.258045    43Ap     0.264362  
      44Ap     0.275976    45Ap     0.284736    46Ap     0.287746  
      18App    0.288625    47Ap     0.303774    48Ap     0.312811  
      19App    0.316306    49Ap     0.323509    20App    0.325258  
      50Ap     0.332571    51Ap     0.337969    21App    0.346392  
      52Ap     0.351928    53Ap     0.364095    22App    0.367934  
      54Ap     0.381108    55Ap     0.385978    56Ap     0.396982  
      23App    0.409926    57Ap     0.413324    58Ap     0.416852  
      24App    0.423837    25App    0.435394    59Ap     0.439773  
      60Ap     0.440820    26App    0.455643    61Ap     0.462523  
      27App    0.462530    62Ap     0.463874    63Ap     0.485940  
      64Ap     0.488954    28App    0.498617    65Ap     0.504512  
      66Ap     0.524423    67Ap     0.531099    68Ap     0.537447  
      69Ap     0.540254    29App    0.540673    70Ap     0.553372  
      30App    0.562664    71Ap     0.564021    72Ap     0.576183  
      73Ap     0.581561    31App    0.583044    74Ap     0.593521  
      32App    0.595911    75Ap     0.609468    76Ap     0.641587  
      33App    0.650556    34App    0.653108    77Ap     0.655611  
      78Ap     0.684378    35App    0.685804    79Ap     0.690290  
      80Ap     0.699954    81Ap     0.712737    36App    0.717853  
      82Ap     0.733211    37App    0.740664    83Ap     0.753026  
      84Ap     0.805898    38App    0.807070    85Ap     0.812966  
      86Ap     0.845356    39App    0.851401    87Ap     0.862667  
      88Ap     0.879222    89Ap     0.880838    90Ap     0.887469  
      40App    0.905189    91Ap     0.917785    41App    0.922989  
      92Ap     0.946314    93Ap     0.966348    94Ap     0.993194  
      95Ap     1.024529    42App    1.045936    96Ap     1.047951  
      97Ap     1.079925    43App    1.084260    98Ap     1.091668  
      99Ap     1.100119   100Ap     1.118601    44App    1.119722  
     101Ap     1.155620   102Ap     1.164347   103Ap     1.165823  
      45App    1.173863    46App    1.188162   104Ap     1.196627  
     105Ap     1.207661    47App    1.212134   106Ap     1.225340  
      48App    1.229858    49App    1.252903   107Ap     1.255741  
      50App    1.256339   108Ap     1.258142   109Ap     1.288579  
      51App    1.291959   110Ap     1.292412   111Ap     1.302360  
      52App    1.329573   112Ap     1.341616   113Ap     1.350222  
      53App    1.352973    54App    1.387332    55App    1.413008  
     114Ap     1.417610   115Ap     1.429561   116Ap     1.450263  
      56App    1.498910   117Ap     1.500170   118Ap     1.506405  
     119Ap     1.516926   120Ap     1.545933    57App    1.573676  
     121Ap     1.581516   122Ap     1.602809   123Ap     1.634722  
      58App    1.637390   124Ap     1.646650   125Ap     1.663312  
      59App    1.699785   126Ap     1.709923   127Ap     1.732236  
     128Ap     1.742829   129Ap     1.749809    60App    1.756279  
     130Ap     1.803536    61App    1.826146   131Ap     1.842625  
      62App    1.845397    63App    1.897564   132Ap     1.917065  
      64App    1.936960   133Ap     1.959524    65App    1.987733  
     134Ap     1.990139   135Ap     2.015289    66App    2.025895  
     136Ap     2.051852   137Ap     2.082637   138Ap     2.112943  
     139Ap     2.120009    67App    2.121475   140Ap     2.127469  
     141Ap     2.182638   142Ap     2.230214   143Ap     2.279871  
      68App    2.296504   144Ap     2.394191   145Ap     2.470612  
     146Ap     2.527035   147Ap     2.548151   148Ap     2.607079  
     149Ap     2.668957    69App    2.700016    70App    2.751505  
     150Ap     2.769539    71App    2.821299   151Ap     2.900778  
     152Ap     2.930510   153Ap     2.971718    72App    2.998063  
     154Ap     3.046338   155Ap     3.062024    73App    3.102420  
     156Ap     3.106438   157Ap     3.114842    74App    3.135406  
     158Ap     3.171885   159Ap     3.188008    75App    3.207134  
     160Ap     3.217616    76App    3.254285    77App    3.274324  
     161Ap     3.298746    78App    3.322903   162Ap     3.333031  
     163Ap     3.390470   164Ap     3.409876    79App    3.413302  
     165Ap     3.421308    80App    3.422012    81App    3.436187  
     166Ap     3.445102    82App    3.463153   167Ap     3.466345  
     168Ap     3.501180    83App    3.502499   169Ap     3.551826  
     170Ap     3.560416   171Ap     3.594842    84App    3.595092  
      85App    3.613604   172Ap     3.616866    86App    3.618487  
      87App    3.627342   173Ap     3.644054    88App    3.670488  
     174Ap     3.675934   175Ap     3.682996   176Ap     3.708326  
     177Ap     3.718971    89App    3.752682    90App    3.753770  
     178Ap     3.768819    91App    3.776851   179Ap     3.786831  
     180Ap     3.825383   181Ap     3.861766    92App    3.872165  
     182Ap     3.919194    93App    3.953588   183Ap     3.995775  
     184Ap     4.010262    94App    4.032576   185Ap     4.059738  
     186Ap     4.078112    95App    4.096463    96App    4.144048  
      97App    4.181075   187Ap     4.182193   188Ap     4.210688  
     189Ap     4.238894    98App    4.261730   190Ap     4.273856  
      99App    4.302847   100App    4.330704   191Ap     4.343235  
     192Ap     4.352018   101App    4.354811   102App    4.387762  
     193Ap     4.388005   103App    4.423898   194Ap     4.429367  
     104App    4.485256   195Ap     4.486456   196Ap     4.490102  
     105App    4.515350   197Ap     4.559212   198Ap     4.563947  
     106App    4.570252   199Ap     4.611089   200Ap     4.638355  
     201Ap     4.679463   202Ap     4.703538   203Ap     4.724284  
     204Ap     4.740342   205Ap     4.767295   107App    4.786217  
     206Ap     4.866011   207Ap     4.951186   208Ap     5.015661  
     209Ap     5.043365   210Ap     5.063970   108App    5.103617  
     211Ap     5.129699   109App    5.132257   110App    5.143886  
     212Ap     5.148715   213Ap     5.159934   111App    5.177809  
     214Ap     5.183072   112App    5.237277   113App    5.275255  
     215Ap     5.290334   114App    5.325346   216Ap     5.387747  
     115App    5.392512   217Ap     5.395898   218Ap     5.487694  
     219Ap     5.508220   116App    5.527603   117App    5.536208  
     220Ap     5.586582   221Ap     5.632382   118App    5.650225  
     119App    5.682261   222Ap     5.690571   223Ap     5.701127  
     120App    5.740944   224Ap     5.754753   225Ap     5.811107  
     121App    5.881491   226Ap     5.910079   122App    5.935883  
     227Ap     5.957878   123App    5.967290   124App    6.001172  
     228Ap     6.007350   229Ap     6.089682   230Ap     6.133799  
     125App    6.160464   231Ap     6.180496   126App    6.223181  
     232Ap     6.237291   233Ap     6.284960   234Ap     6.319233  
     235Ap     6.472039   236Ap     6.581235   237Ap     6.743602  
     238Ap     6.876843   239Ap     6.978626   240Ap     7.140998  
     241Ap     7.195494   242Ap     7.267341   243Ap     7.341348  
     244Ap     7.462101   245Ap    24.557847   246Ap    24.850344  
     247Ap    34.163882   248Ap    34.236530   249Ap    34.682205  
     127App   35.366808   250Ap    35.393128   251Ap    35.591702  
     252Ap    43.887233   253Ap   118.886498  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53894822290124

   => Energetics <=

    Nuclear Repulsion Energy =            315.0939484594115356
    One-Electron Energy =               -1474.4230278428003658
    Two-Electron Energy =                 618.7901311604877037
    Total Energy =                       -540.5389482229012401



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:   190.6088      Y:    89.9105      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -196.6710      Y:   -92.2939      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.0622      Y:    -2.3835      Z:     0.0000     Total:     6.5139

  Dipole Moment: [D]
     X:   -15.4085      Y:    -6.0581      Z:     0.0000     Total:    16.5567


*** tstop() called on g5 at Tue Mar 12 15:37:37 2019
Module time:
	user time   =      66.66 seconds =       1.11 minutes
	system time =       0.82 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    1147.45 seconds =      19.12 minutes
	system time =      18.87 seconds =       0.31 minutes
	total time  =        427 seconds =       7.12 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:37:37 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5389482229012401 [Eh]
	 Singles Energy            =      -0.0000000000000521 [Eh]
	 Same-Spin Energy          =      -0.4574123712539746 [Eh]
	 Opposite-Spin Energy      =      -1.1954042915064444 [Eh]
	 Correlation Energy        =      -1.6528166627604712 [Eh]
	 Total Energy              =    -542.1917648856616552 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1524707904179915 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4344851498077333 [Eh]
	 SCS Correlation Energy    =      -1.5869559402257771 [Eh]
	 SCS Total Energy          =    -542.1259041631269611 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:37:42 2019
Module time:
	user time   =      16.94 seconds =       0.28 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1164.40 seconds =      19.41 minutes
	system time =      19.50 seconds =       0.33 minutes
	total time  =        432 seconds =       7.20 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19176488566166)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049043561050        0.000000000000        0.000000000000
        2     -542.191764885662      -89.558987046550      -89.558987046550

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 2.4   -89.558987
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 g5
*** at Tue Mar 12 15:37:43 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7702724821E-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:   -30.92508431889736   -3.09251e+01   2.56059e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.45778869813083   -1.36533e+02   2.76280e-01 
   @DF-RHF iter   2:  -290.07950158238583   -1.22622e+02   1.55553e-01 DIIS
   @DF-RHF iter   3:  -295.22909744318832   -5.14960e+00   3.19256e-02 DIIS
   @DF-RHF iter   4:  -296.67952413467475   -1.45043e+00   7.81452e-03 DIIS
   @DF-RHF iter   5:  -296.72406007606219   -4.45359e-02   1.42991e-03 DIIS
   @DF-RHF iter   6:  -296.72657921273793   -2.51914e-03   1.64382e-04 DIIS
   @DF-RHF iter   7:  -296.72664775578608   -6.85430e-05   2.59931e-05 DIIS
   @DF-RHF iter   8:  -296.72665165186368   -3.89608e-06   5.93330e-06 DIIS
   @DF-RHF iter   9:  -296.72665178725111   -1.35387e-07   7.40204e-07 DIIS
   @DF-RHF iter  10:  -296.72665178995715   -2.70603e-09   2.45769e-07 DIIS
   @DF-RHF iter  11:  -296.72665179017275   -2.15607e-10   2.66476e-08 DIIS
   @DF-RHF iter  12:  -296.72665179017690   -4.14957e-12   3.93288e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437477     2Ap    -5.285993     3Ap    -5.285815  
       1App   -5.285734     4Ap    -1.979531     5Ap    -1.979491  
       2App   -1.979420     3App   -1.979225     6Ap    -1.979216  
       7Ap    -0.584158     4App   -0.105703     8Ap    -0.105516  
       9Ap    -0.104694  

    Virtual:                                                              

      10Ap     0.182197    11Ap     0.233645    12Ap     0.283191  
       5App    0.321852    13Ap     0.326094    14Ap     0.341683  
      15Ap     0.411797    16Ap     0.433326    17Ap     0.461166  
       6App    0.501779    18Ap     0.510124    19Ap     0.579801  
      20Ap     0.610750     7App    0.616399    21Ap     0.636542  
      22Ap     0.697238    23Ap     0.708826     8App    0.720600  
      24Ap     0.769469     9App    0.802734    25Ap     0.805554  
      10App    0.828783    26Ap     0.833598    27Ap     0.864944  
      28Ap     0.870375    29Ap     0.883449    11App    0.889446  
      12App    0.889988    30Ap     0.893858    31Ap     0.928026  
      13App    0.967615    32Ap     1.028841    33Ap     1.045312  
      34Ap     1.112451    35Ap     1.156288    36Ap     1.214328  
      37Ap     1.279693    38Ap     1.340102    39Ap     1.382602  
      14App    1.611542    40Ap     1.681619    41Ap     1.751754  
      42Ap     1.814944    43Ap     1.859013    44Ap     1.881252  
      45Ap     1.922026    46Ap     1.958430    15App    2.036061  
      47Ap     2.051640    16App    2.124623    48Ap     2.170573  
      17App    2.199897    49Ap     2.201456    18App    2.240288  
      50Ap     2.269100    19App    2.272094    20App    2.340019  
      51Ap     2.349662    21App    2.386941    52Ap     2.391033  
      53Ap     2.422282    54Ap     2.471976    55Ap     2.487578  
      22App    2.498630    56Ap     2.539971    23App    2.563404  
      57Ap     2.686972    58Ap     2.736550    59Ap     2.771984  
      24App    2.794875    60Ap     2.810131    25App    2.948917  
      61Ap     2.961939    26App    2.969285    62Ap     3.045926  
      63Ap     3.076747    64Ap     3.176376    27App    3.217398  
      65Ap     3.258569    66Ap     3.285294    67Ap     3.316995  
      68Ap     3.366730    69Ap     3.453852    70Ap     3.530703  
      28App    3.540909    71Ap     3.605014    72Ap     3.690598  
      73Ap     3.984052    29App    4.012531    30App    4.053596  
      31App    4.108627    32App    4.147445    33App    4.166967  
      34App    4.236150    35App    4.327019    74Ap     4.356273  
      75Ap     4.419839    76Ap     4.455790    36App    4.456841  
      37App    4.482971    77Ap     4.549132    78Ap     4.710102  
      79Ap     4.870198    80Ap     4.977098    81Ap     5.082034  
      82Ap     5.137020    38App    5.261113    83Ap     5.293232  
      84Ap     5.509398    85Ap     5.935542    86Ap     6.269033  
      87Ap     6.323431    88Ap     6.404338    89Ap     6.447052  
      39App   19.429231    90Ap    19.462694    91Ap    19.545621  
      92Ap    19.579452    93Ap    19.760132    94Ap    26.788420  
      95Ap    26.914188    96Ap    27.036345    97Ap    56.742416  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72665179017690

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2693528364987969
    Two-Electron Energy =                 228.5427010463219517
    Total Energy =                       -296.7266517901768452


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3857384655E-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:  -296.73111925804318   -2.96731e+02   1.17284e-03 
   @DF-RHF iter   1:  -296.74240427496159   -1.12850e-02   1.58274e-04 
   @DF-RHF iter   2:  -296.74343165391178   -1.02738e-03   4.97444e-05 DIIS
   @DF-RHF iter   3:  -296.74357100235432   -1.39348e-04   1.37374e-05 DIIS
   @DF-RHF iter   4:  -296.74357539668841   -4.39433e-06   4.44123e-06 DIIS
   @DF-RHF iter   5:  -296.74357605202346   -6.55335e-07   9.82436e-07 DIIS
   @DF-RHF iter   6:  -296.74357609213695   -4.01135e-08   4.73787e-07 DIIS
   @DF-RHF iter   7:  -296.74357610066698   -8.53004e-09   5.97511e-08 DIIS
   @DF-RHF iter   8:  -296.74357610091090   -2.43915e-10   1.01427e-08 DIIS
   @DF-RHF iter   9:  -296.74357610091329   -2.38742e-12   2.54370e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464594     2Ap    -5.312779     1App   -5.312778  
       3Ap    -5.312777     4Ap    -2.006678     5Ap    -2.006678  
       2App   -2.006678     6Ap    -2.006672     3App   -2.006671  
       7Ap    -0.607669     4App   -0.126069     8Ap    -0.126046  
       9Ap    -0.126025  

    Virtual:                                                              

      10Ap     0.125064    11Ap     0.153725    12Ap     0.178921  
       5App    0.182785    13Ap     0.186838    14Ap     0.193239  
       6App    0.213595    15Ap     0.213925    16Ap     0.235611  
      17Ap     0.249517    18Ap     0.264563     7App    0.274256  
      19Ap     0.284835     8App    0.295952    20Ap     0.301534  
      21Ap     0.316460    22Ap     0.323415     9App    0.332069  
      23Ap     0.335062    10App    0.342292    24Ap     0.348227  
      11App    0.359415    25Ap     0.365504    26Ap     0.375640  
      12App    0.382274    27Ap     0.387084    28Ap     0.393704  
      29Ap     0.404080    30Ap     0.411809    13App    0.431300  
      31Ap     0.433532    14App    0.434862    32Ap     0.436845  
      15App    0.445085    33Ap     0.463756    34Ap     0.471713  
      35Ap     0.480503    16App    0.491904    17App    0.494889  
      36Ap     0.497607    37Ap     0.498104    38Ap     0.511897  
      39Ap     0.542402    18App    0.543281    19App    0.551013  
      40Ap     0.551027    41Ap     0.564708    20App    0.568434  
      42Ap     0.571182    43Ap     0.586611    21App    0.600494  
      44Ap     0.602364    45Ap     0.610571    22App    0.617130  
      46Ap     0.620653    47Ap     0.631673    48Ap     0.655580  
      23App    0.660358    49Ap     0.669681    50Ap     0.672164  
      51Ap     0.686012    52Ap     0.692795    24App    0.693059  
      53Ap     0.701963    25App    0.719316    54Ap     0.721976  
      26App    0.723904    27App    0.737962    55Ap     0.741977  
      56Ap     0.767480    57Ap     0.769592    28App    0.772702  
      29App    0.778666    58Ap     0.798117    59Ap     0.812076  
      30App    0.824376    60Ap     0.826943    31App    0.838627  
      61Ap     0.839359    62Ap     0.845338    63Ap     0.863490  
      64Ap     0.868227    65Ap     0.881827    32App    0.901103  
      66Ap     0.902376    67Ap     0.914777    33App    0.932295  
      68Ap     0.932329    69Ap     0.992395    70Ap     1.000209  
      34App    1.011276    35App    1.019963    71Ap     1.034111  
      72Ap     1.048756    73Ap     1.065994    74Ap     1.086434  
      75Ap     1.135305    76Ap     1.135980    36App    1.142543  
      77Ap     1.172253    78Ap     1.218901    79Ap     1.275657  
      80Ap     1.296395    81Ap     1.330978    37App    1.343016  
      82Ap     1.374897    83Ap     1.383602    38App    1.385609  
      84Ap     1.390231    39App    1.390730    40App    1.399115  
      41App    1.415545    85Ap     1.422043    86Ap     1.429099  
      42App    1.440527    87Ap     1.448009    88Ap     1.457698  
      89Ap     1.477117    43App    1.478980    90Ap     1.497352  
      44App    1.506689    91Ap     1.516452    45App    1.531049  
      92Ap     1.543545    46App    1.555473    93Ap     1.567606  
      94Ap     1.589902    95Ap     1.603977    96Ap     1.610340  
      47App    1.624625    97Ap     1.631526    48App    1.637177  
      98Ap     1.655621    49App    1.668345    99Ap     1.673855  
     100Ap     1.682227   101Ap     1.709153    50App    1.709658  
     102Ap     1.721509    51App    1.723798   103Ap     1.733853  
      52App    1.740777   104Ap     1.753644    53App    1.774230  
     105Ap     1.777246   106Ap     1.805421    54App    1.825874  
     107Ap     1.826837   108Ap     1.845580   109Ap     1.870120  
     110Ap     1.879955   111Ap     1.910672    55App    1.917941  
     112Ap     1.923499   113Ap     1.940420   114Ap     1.953702  
      56App    1.976964   115Ap     2.023300    57App    2.032241  
      58App    2.043007   116Ap     2.049533   117Ap     2.062248  
      59App    2.077367   118Ap     2.096257   119Ap     2.128439  
     120Ap     2.163998    60App    2.179432   121Ap     2.190434  
     122Ap     2.239979    61App    2.255374   123Ap     2.259526  
      62App    2.305729   124Ap     2.324926   125Ap     2.408161  
      63App    2.484623   126Ap     2.488586    64App    2.517482  
     127Ap     2.523491   128Ap     2.575733   129Ap     2.596898  
     130Ap     2.617670   131Ap     2.647618    65App    2.711293  
     132Ap     2.724895    66App    2.787944   133Ap     2.841011  
     134Ap     2.905995   135Ap     3.000704   136Ap     3.015920  
     137Ap     3.163644   138Ap     3.218710   139Ap     3.231425  
     140Ap     3.350946   141Ap     3.381598   142Ap     3.587190  
     143Ap     3.626368    67App    3.723668    68App    3.749562  
     144Ap     3.750402    69App    3.754090   145Ap     3.769582  
      70App    3.776131   146Ap     3.786553    71App    3.804325  
     147Ap     3.804806    72App    3.850719   148Ap     3.926186  
      73App    3.932424   149Ap     3.937544    74App    3.958217  
      75App    3.965947   150Ap     4.011920    76App    4.016759  
     151Ap     4.035851    77App    4.046795    78App    4.119628  
      79App    4.122373   152Ap     4.148594   153Ap     4.162877  
     154Ap     4.185827   155Ap     4.241052   156Ap     4.277247  
      80App    4.278136   157Ap     4.311955   158Ap     4.328601  
      81App    4.349114   159Ap     4.349684    82App    4.429526  
     160Ap     4.432373    83App    4.467014   161Ap     4.486113  
      84App    4.498629   162Ap     4.506885   163Ap     4.552153  
      85App    4.583734   164Ap     4.612557   165Ap     4.659252  
      86App    4.688844   166Ap     4.699516    87App    4.702777  
     167Ap     4.709275    88App    4.730661    89App    4.753315  
     168Ap     4.762528   169Ap     4.798452    90App    4.799751  
     170Ap     4.805940    91App    4.814033   171Ap     4.833239  
     172Ap     4.840831   173Ap     4.880872    92App    4.886971  
      93App    4.893255   174Ap     4.935727    94App    4.938688  
      95App    4.946662   175Ap     4.958481    96App    4.966922  
     176Ap     4.973173    97App    4.978665   177Ap     4.987428  
      98App    4.994770   178Ap     5.013222    99App    5.033136  
     179Ap     5.037665   180Ap     5.066316   181Ap     5.098982  
     100App    5.114461   182Ap     5.158233   101App    5.159756  
     183Ap     5.179195   184Ap     5.218954   102App    5.229008  
     185Ap     5.230185   186Ap     5.276324   187Ap     5.280564  
     188Ap     5.320177   103App    5.334156   189Ap     5.357247  
     190Ap     5.384928   191Ap     5.435673   192Ap     5.489457  
     193Ap     5.524277   104App    5.535058   194Ap     5.566079  
     195Ap     5.589368   196Ap     5.653154   197Ap     5.685453  
     198Ap     5.742414   199Ap     5.842344   200Ap     5.896925  
     201Ap     5.919783   202Ap     5.980494   105App    6.020830  
     203Ap     6.021554   106App    6.138066   204Ap     6.169281  
     205Ap     6.257296   206Ap     6.274898   107App    6.286338  
     108App    6.373590   207Ap     6.413646   109App    6.432377  
     110App    6.522165   111App    6.528345   208Ap     6.532439  
     112App    6.581992   209Ap     6.625331   113App    6.668810  
     210Ap     6.676251   114App    6.825920   211Ap     6.833746  
     212Ap     6.848341   115App    6.856446   213Ap     6.994379  
     214Ap     7.037350   116App    7.115339   215Ap     7.172639  
     216Ap     7.200146   117App    7.268946   118App    7.365093  
     217Ap     7.377371   119App    7.398509   120App    7.440955  
     121App    7.485344   122App    7.490062   218Ap     7.517871  
     123App    7.584746   124App    7.635099   219Ap     7.664075  
     220Ap     7.734104   125App    7.807260   221Ap     7.901908  
     126App    7.940438   222Ap     7.989231   223Ap     8.011785  
     224Ap     8.120229   225Ap     8.161886   226Ap     8.252642  
     227Ap     8.397629   228Ap     8.447071   229Ap     8.767789  
     230Ap     8.783702   231Ap     8.902429   232Ap     8.929691  
     233Ap     9.028885   234Ap     9.487049   235Ap     9.542821  
     236Ap     9.579914   237Ap     9.651134   238Ap     9.889280  
     239Ap     9.903268   240Ap    11.527656   241Ap    11.731509  
     242Ap    15.002877   243Ap    15.069238   244Ap    15.420507  
     127App   35.502065   245Ap    35.525283   246Ap    35.706492  
     247Ap    43.995905   248Ap    67.439089   249Ap    67.609717  
     250Ap    94.763675   251Ap    94.851459   252Ap    95.314128  
     253Ap   119.015816  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357610091329

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429192663498497
    Two-Electron Energy =                 227.8993431654366191
    Total Energy =                       -296.7435761009132307



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:   195.3250      Y:    90.1868      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -203.1389      Y:   -93.7952      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.8139      Y:    -3.6084      Z:     0.0000     Total:     8.6068

  Dipole Moment: [D]
     X:   -19.8610      Y:    -9.1716      Z:     0.0000     Total:    21.8764


*** tstop() called on g5 at Tue Mar 12 15:38:06 2019
Module time:
	user time   =      59.57 seconds =       0.99 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    1224.48 seconds =      20.41 minutes
	system time =      20.21 seconds =       0.34 minutes
	total time  =        456 seconds =       7.60 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:38:06 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435761009132875 [Eh]
	 Singles Energy            =      -0.0000000000000082 [Eh]
	 Same-Spin Energy          =      -0.2124175253641352 [Eh]
	 Opposite-Spin Energy      =      -0.3825569661772665 [Eh]
	 Correlation Energy        =      -0.5949744915414099 [Eh]
	 Total Energy              =    -297.3385505924546806 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708058417880451 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4590683594127198 [Eh]
	 SCS Correlation Energy    =      -0.5298742012007731 [Eh]
	 SCS Total Energy          =    -297.2734503021140426 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:38:09 2019
Module time:
	user time   =      12.01 seconds =       0.20 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1236.50 seconds =      20.61 minutes
	system time =      20.63 seconds =       0.34 minutes
	total time  =        459 seconds =       7.65 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33855059245468)

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


*** tstart() called on g5
*** at Tue Mar 12 15:38:09 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7702724821E-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:  -241.09039876648302   -2.41090e+02   8.27337e-02 
   @DF-RHF iter   1:  -243.22975912878954   -2.13936e+00   1.04195e-02 
   @DF-RHF iter   2:  -243.36122817102608   -1.31469e-01   4.30505e-03 DIIS
   @DF-RHF iter   3:  -243.38513868863402   -2.39105e-02   1.02933e-03 DIIS
   @DF-RHF iter   4:  -243.38740722634481   -2.26854e-03   2.53918e-04 DIIS
   @DF-RHF iter   5:  -243.38755736091457   -1.50135e-04   9.28908e-05 DIIS
   @DF-RHF iter   6:  -243.38758234993375   -2.49890e-05   2.12713e-05 DIIS
   @DF-RHF iter   7:  -243.38758360238464   -1.25245e-06   5.96353e-06 DIIS
   @DF-RHF iter   8:  -243.38758369117625   -8.87916e-08   1.57681e-06 DIIS
   @DF-RHF iter   9:  -243.38758369784193   -6.66569e-09   4.37483e-07 DIIS
   @DF-RHF iter  10:  -243.38758369842697   -5.85032e-10   1.56040e-07 DIIS
   @DF-RHF iter  11:  -243.38758369849251   -6.55405e-11   4.52260e-08 DIIS
   @DF-RHF iter  12:  -243.38758369849961   -7.10543e-12   1.71592e-08 DIIS
   @DF-RHF iter  13:  -243.38758369850052   -9.09495e-13   5.95523e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793863     2Ap   -15.792159     3Ap   -15.792122  
       4Ap   -11.601112     5Ap   -11.447510     6Ap    -1.525468  
       7Ap    -1.389850     8Ap    -1.375738     9Ap    -1.136087  
      10Ap    -1.037881    11Ap    -0.979966    12Ap    -0.940671  
      13Ap    -0.865180    14Ap    -0.861613     1App   -0.827970  
      15Ap    -0.801291     2App   -0.746794    16Ap    -0.727901  
       3App   -0.623848     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.028620     5App    0.006568    18Ap     0.010255  
      19Ap     0.026602    20Ap     0.041884    21Ap     0.075058  
      22Ap     0.100158    23Ap     0.109174     6App    0.116346  
      24Ap     0.123227     7App    0.135904    25Ap     0.153413  
      26Ap     0.200752    27Ap     0.216558    28Ap     0.292437  
      29Ap     0.317362    30Ap     0.334795    31Ap     0.371845  
       8App    0.470426    32Ap     0.497168    33Ap     0.521262  
       9App    0.533975    34Ap     0.545630    35Ap     0.566413  
      36Ap     0.576907    37Ap     0.697066    38Ap     0.701466  
      10App    0.723497    39Ap     0.724650    40Ap     0.743313  
      41Ap     0.778022    11App    0.816763    42Ap     0.822345  
      12App    0.838473    43Ap     0.856129    44Ap     0.884284  
      45Ap     0.908013    13App    0.923704    46Ap     0.923755  
      47Ap     0.940790    14App    0.946407    48Ap     0.948769  
      15App    0.950262    49Ap     0.982074    16App    1.054198  
      50Ap     1.056000    51Ap     1.090191    52Ap     1.104760  
      53Ap     1.135229    54Ap     1.189960    17App    1.219767  
      55Ap     1.255311    18App    1.291480    19App    1.302225  
      56Ap     1.303378    20App    1.378421    21App    1.398951  
      57Ap     1.407636    58Ap     1.438800    59Ap     1.519355  
      22App    1.618344    23App    1.666604    60Ap     1.746214  
      61Ap     1.800906    24App    1.849677    62Ap     1.883583  
      25App    1.891488    63Ap     1.933905    26App    1.940206  
      64Ap     1.953868    65Ap     1.979226    66Ap     2.008887  
      67Ap     2.037231    27App    2.066042    68Ap     2.104310  
      69Ap     2.111965    70Ap     2.165129    71Ap     2.272264  
      72Ap     2.333669    73Ap     2.422310    28App    2.423634  
      74Ap     2.432131    75Ap     2.508488    76Ap     2.566991  
      29App    2.595605    77Ap     2.638911    30App    2.653370  
      31App    2.687018    32App    2.778296    78Ap     2.803166  
      33App    2.927891    34App    2.972945    79Ap     3.069683  
      35App    3.115659    80Ap     3.139053    81Ap     3.166482  
      82Ap     3.184054    83Ap     3.266899    84Ap     3.347874  
      85Ap     3.402003    86Ap     3.424627    87Ap     3.809490  
      88Ap     3.875730    36App    7.698889    89Ap     7.713412  
      90Ap     7.756179    91Ap     9.186380    37App   10.128402  
      38App   10.128972    92Ap    10.129011    93Ap    10.140828  
      94Ap    10.266167    39App   53.917398    95Ap    53.980574  
      96Ap    54.183098    97Ap   128.461989  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38758369850052

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9383567222998863
    Two-Electron Energy =                 266.1077411394720116
    Total Energy =                       -243.3875836985005208


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3857384655E-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:  -243.52189118023773   -2.43522e+02   1.33784e-02 
   @DF-RHF iter   1:  -243.66291177022731   -1.41021e-01   4.22703e-04 
   @DF-RHF iter   2:  -243.66384210927956   -9.30339e-04   7.47692e-05 DIIS
   @DF-RHF iter   3:  -243.66390518533385   -6.30761e-05   2.75362e-05 DIIS
   @DF-RHF iter   4:  -243.66391457817659   -9.39284e-06   7.04013e-06 DIIS
   @DF-RHF iter   5:  -243.66391552188372   -9.43707e-07   1.81391e-06 DIIS
   @DF-RHF iter   6:  -243.66391557257614   -5.06924e-08   6.74518e-07 DIIS
   @DF-RHF iter   7:  -243.66391558115825   -8.58211e-09   1.35519e-07 DIIS
   @DF-RHF iter   8:  -243.66391558149959   -3.41345e-10   5.49131e-08 DIIS
   @DF-RHF iter   9:  -243.66391558155613   -5.65308e-11   1.32392e-08 DIIS
   @DF-RHF iter  10:  -243.66391558156155   -5.42855e-12   5.23069e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789433     3Ap   -15.787253  
       4Ap   -11.595728     5Ap   -11.440119     6Ap    -1.535205  
       7Ap    -1.400467     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858979     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084248    18Ap    -0.060694    19Ap    -0.056612  
       5App   -0.048380    20Ap    -0.034468    21Ap    -0.029831  
      22Ap    -0.010524     6App   -0.009566    23Ap    -0.005739  
      24Ap     0.010485     7App    0.019127    25Ap     0.032871  
      26Ap     0.044078     8App    0.046518    27Ap     0.055313  
       9App    0.063375    28Ap     0.068513    10App    0.073096  
      29Ap     0.076662    30Ap     0.086383    11App    0.088776  
      31Ap     0.097885    12App    0.112293    32Ap     0.118301  
      33Ap     0.122340    13App    0.127647    34Ap     0.131452  
      35Ap     0.134530    14App    0.146242    36Ap     0.155245  
      37Ap     0.160989    38Ap     0.173534    39Ap     0.177162  
      15App    0.184191    16App    0.193307    40Ap     0.193653  
      41Ap     0.201286    17App    0.205457    42Ap     0.208868  
      43Ap     0.217805    44Ap     0.229487    45Ap     0.237993  
      18App    0.238202    46Ap     0.249001    19App    0.260345  
      47Ap     0.266723    48Ap     0.273926    49Ap     0.283895  
      20App    0.299467    50Ap     0.301002    51Ap     0.303863  
      52Ap     0.316499    21App    0.316537    22App    0.330803  
      53Ap     0.333868    23App    0.345257    54Ap     0.347935  
      55Ap     0.360412    56Ap     0.370581    57Ap     0.375069  
      24App    0.388024    58Ap     0.404766    59Ap     0.414296  
      60Ap     0.422930    25App    0.424566    61Ap     0.426765  
      62Ap     0.431543    63Ap     0.441411    26App    0.441889  
      64Ap     0.456910    65Ap     0.465306    27App    0.479713  
      66Ap     0.485747    67Ap     0.509710    68Ap     0.525924  
      69Ap     0.533060    28App    0.536706    29App    0.544320  
      30App    0.557077    70Ap     0.561713    71Ap     0.579535  
      31App    0.583902    72Ap     0.594013    32App    0.594944  
      33App    0.612206    73Ap     0.618068    74Ap     0.630735  
      34App    0.630931    75Ap     0.645677    76Ap     0.661272  
      35App    0.679118    77Ap     0.683801    78Ap     0.696438  
      79Ap     0.706750    36App    0.739232    80Ap     0.744439  
      81Ap     0.755361    82Ap     0.759249    83Ap     0.769747  
      37App    0.776292    84Ap     0.779640    85Ap     0.795716  
      38App    0.796334    86Ap     0.825372    87Ap     0.840968  
      88Ap     0.873713    89Ap     0.889885    90Ap     0.920167  
      39App    0.929043    91Ap     0.958625    92Ap     0.965308  
      40App    0.965857    93Ap     0.984596    41App    0.989832  
      94Ap     1.013434    95Ap     1.027725    96Ap     1.031758  
      97Ap     1.054068    42App    1.056753    43App    1.065806  
      98Ap     1.084369    44App    1.090761    45App    1.116729  
      99Ap     1.130508   100Ap     1.145274    46App    1.175272  
     101Ap     1.178608    47App    1.206810   102Ap     1.215857  
     103Ap     1.245552    48App    1.246179   104Ap     1.286689  
      49App    1.291549   105Ap     1.294356   106Ap     1.311855  
     107Ap     1.337441    50App    1.373898   108Ap     1.379405  
     109Ap     1.393255   110Ap     1.418776   111Ap     1.444592  
     112Ap     1.467436    51App    1.507324   113Ap     1.518410  
     114Ap     1.523323    52App    1.566960   115Ap     1.570024  
     116Ap     1.603559   117Ap     1.618612   118Ap     1.636674  
      53App    1.639554   119Ap     1.680538    54App    1.687297  
      55App    1.716702   120Ap     1.731889    56App    1.832854  
     121Ap     1.840606    57App    1.843514   122Ap     1.848606  
      58App    1.853062    59App    1.855006   123Ap     1.871446  
     124Ap     1.883618    60App    1.891910    61App    1.916994  
     125Ap     1.929380   126Ap     1.937503   127Ap     1.943190  
     128Ap     1.951319    62App    1.987000   129Ap     1.988974  
     130Ap     2.005006   131Ap     2.015295   132Ap     2.053771  
     133Ap     2.109776    63App    2.172091   134Ap     2.173507  
      64App    2.181511   135Ap     2.199804    65App    2.209429  
     136Ap     2.262962   137Ap     2.284938   138Ap     2.344625  
     139Ap     2.384922   140Ap     2.412171   141Ap     2.413553  
     142Ap     2.487745   143Ap     2.536384    66App    2.564214  
      67App    2.610392   144Ap     2.649685    68App    2.692204  
     145Ap     2.781487   146Ap     2.805202   147Ap     2.844127  
      69App    2.884703   148Ap     2.919042   149Ap     2.944998  
     150Ap     2.971011   151Ap     2.989517    70App    2.992206  
      71App    3.008201   152Ap     3.044144   153Ap     3.053723  
      72App    3.069498   154Ap     3.076535    73App    3.140032  
      74App    3.158299   155Ap     3.170721    75App    3.186846  
     156Ap     3.209717   157Ap     3.258105   158Ap     3.281143  
      76App    3.281916   159Ap     3.285009    77App    3.297192  
      78App    3.300733    79App    3.327155   160Ap     3.328985  
     161Ap     3.350464    80App    3.361409   162Ap     3.381951  
     163Ap     3.423630   164Ap     3.459835   165Ap     3.470200  
      81App    3.487031    82App    3.529190   166Ap     3.556669  
     167Ap     3.579174    83App    3.593145   168Ap     3.602049  
      84App    3.631790   169Ap     3.643468    85App    3.659115  
     170Ap     3.678093   171Ap     3.713035    86App    3.736353  
     172Ap     3.759555   173Ap     3.808881    87App    3.823481  
     174Ap     3.878411    88App    3.903909   175Ap     3.934524  
      89App    3.937161   176Ap     3.946047    90App    4.020435  
     177Ap     4.042025    91App    4.042896   178Ap     4.060234  
     179Ap     4.101449    92App    4.125380   180Ap     4.140948  
      93App    4.180555    94App    4.206463   181Ap     4.208451  
      95App    4.218510   182Ap     4.233524    96App    4.239275  
     183Ap     4.243981   184Ap     4.270393    97App    4.289515  
     185Ap     4.314530   186Ap     4.343209    98App    4.348904  
     187Ap     4.364910    99App    4.389194   188Ap     4.429816  
     189Ap     4.438846   100App    4.455664   190Ap     4.475893  
     191Ap     4.511355   192Ap     4.540099   193Ap     4.568910  
     194Ap     4.590734   195Ap     4.607017   196Ap     4.635619  
     101App    4.671270   197Ap     4.723439   198Ap     4.831594  
     199Ap     4.881435   200Ap     4.919923   201Ap     4.945859  
     102App    4.979632   103App    4.981697   202Ap     4.996570  
     203Ap     5.009784   104App    5.016793   204Ap     5.032099  
     105App    5.044934   106App    5.085461   205Ap     5.140373  
     107App    5.144665   108App    5.202354   206Ap     5.255017  
     109App    5.271656   207Ap     5.275835   208Ap     5.340256  
     209Ap     5.387454   110App    5.396165   111App    5.401784  
     210Ap     5.460029   211Ap     5.502003   112App    5.515974  
     212Ap     5.557606   213Ap     5.569177   113App    5.571358  
     114App    5.612451   214Ap     5.635012   215Ap     5.678413  
     115App    5.745857   216Ap     5.782503   116App    5.796351  
     217Ap     5.822414   117App    5.851523   118App    5.866992  
     218Ap     5.887555   219Ap     5.945405   220Ap     5.990401  
     119App    6.013121   221Ap     6.040560   120App    6.086013  
     222Ap     6.109360   223Ap     6.152103   224Ap     6.182308  
     225Ap     6.327914   226Ap     6.443091   227Ap     6.602303  
     228Ap     6.743186   229Ap     6.836557   230Ap     6.987678  
     231Ap     7.056150   232Ap     7.138185   233Ap     7.182524  
     234Ap     7.320697   121App   10.009670   235Ap    10.038519  
     122App   10.062583   236Ap    10.063740   123App   10.065195  
     237Ap    10.077825   124App   10.082685   238Ap    10.098330  
     239Ap    10.119855   240Ap    10.336557   125App   12.542226  
     241Ap    12.557439   126App   12.571204   242Ap    12.627416  
     243Ap    12.651627   244Ap    17.141252   245Ap    24.419963  
     246Ap    24.738352   247Ap    34.033131   248Ap    34.086584  
     249Ap    34.541033   127App   83.999469   250Ap    84.026632  
     251Ap    84.234015   252Ap    88.377792   253Ap   289.094271  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391558156155

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988338722672552
    Two-Electron Energy =                 266.3918864063783190
    Total Energy =                       -243.6639155815615823



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:38:30 2019
Module time:
	user time   =      62.43 seconds =       1.04 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    1298.96 seconds =      21.65 minutes
	system time =      21.34 seconds =       0.36 minutes
	total time  =        480 seconds =       8.00 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:38:30 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639155815615538 [Eh]
	 Singles Energy            =      -0.0000000000001101 [Eh]
	 Same-Spin Energy          =      -0.2393102781239841 [Eh]
	 Opposite-Spin Energy      =      -0.8068473006058070 [Eh]
	 Correlation Energy        =      -1.0461575787299011 [Eh]
	 Total Energy              =    -244.7100731602914436 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797700927079947 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682167607269684 [Eh]
	 SCS Correlation Energy    =      -1.0479868534350731 [Eh]
	 SCS Total Energy          =    -244.7119024349966310 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:38:34 2019
Module time:
	user time   =      13.14 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1312.11 seconds =      21.87 minutes
	system time =      21.80 seconds =       0.36 minutes
	total time  =        484 seconds =       8.07 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71007316029144)

   ==> 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 g5
*** at Tue Mar 12 15:38:34 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =  312.463057516531478

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7702724821E-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:  -288.37960937927977   -2.88380e+02   2.59002e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -429.34282115605754   -1.40963e+02   2.51907e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -412.85150017583908    1.64913e+01   2.14093e-01 DIIS
   @DF-RHF iter   3:  -492.25429875278428   -7.94028e+01   1.37343e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -463.16900599146010    2.90853e+01   1.07767e-01 DIIS
   @DF-RHF iter   5:  -518.19645763192830   -5.50275e+01   7.34617e-02 DIIS
   @DF-RHF iter   6:  -537.88262886632890   -1.96862e+01   3.43508e-02 DIIS
   @DF-RHF iter   7:  -538.38304697344506   -5.00418e-01   2.37875e-02 DIIS
   @DF-RHF iter   8:  -540.20958672891243   -1.82654e+00   4.34448e-03 DIIS
   @DF-RHF iter   9:  -540.24034604001690   -3.07593e-02   1.83291e-03 DIIS
   @DF-RHF iter  10:  -540.24628756954496   -5.94153e-03   6.82941e-04 DIIS
   @DF-RHF iter  11:  -540.24759888614756   -1.31132e-03   2.63287e-04 DIIS
   @DF-RHF iter  12:  -540.24781347185649   -2.14586e-04   1.09654e-04 DIIS
   @DF-RHF iter  13:  -540.24785309164565   -3.96198e-05   3.96870e-05 DIIS
   @DF-RHF iter  14:  -540.24785778576779   -4.69412e-06   1.03059e-05 DIIS
   @DF-RHF iter  15:  -540.24785803786222   -2.52094e-07   2.74255e-06 DIIS
   @DF-RHF iter  16:  -540.24785806480872   -2.69465e-08   7.21397e-07 DIIS
   @DF-RHF iter  17:  -540.24785806663022   -1.82149e-09   2.01494e-07 DIIS
   @DF-RHF iter  18:  -540.24785806672935   -9.91349e-11   6.35993e-08 DIIS
   @DF-RHF iter  19:  -540.24785806674652   -1.71667e-11   2.12635e-08 DIIS
   @DF-RHF iter  20:  -540.24785806674822   -1.70530e-12   4.91513e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.674580     2Ap   -15.657431     3Ap   -15.632351  
       4Ap   -11.465268     5Ap   -11.339291     6Ap    -7.581333  
       7Ap    -5.430866     8Ap    -5.429417     1App   -5.428886  
       9Ap    -2.124649    10Ap    -2.124227     2App   -2.123668  
       3App   -2.122247    11Ap    -2.122210    12Ap    -1.391982  
      13Ap    -1.260756    14Ap    -1.234882    15Ap    -1.016052  
      16Ap    -0.909583    17Ap    -0.846644    18Ap    -0.803797  
      19Ap    -0.740614    20Ap    -0.739353    21Ap    -0.704905  
       4App   -0.703662    22Ap    -0.675393     5App   -0.627702  
      23Ap    -0.617219     6App   -0.494262     7App   -0.456877  
      24Ap    -0.256684    25Ap    -0.247088     8App   -0.245042  

    Virtual:                                                              

      26Ap     0.103181    27Ap     0.136156     9App    0.137302  
      28Ap     0.168876    29Ap     0.186172    30Ap     0.208067  
      10App    0.215406    31Ap     0.231033    32Ap     0.290043  
      33Ap     0.320259    34Ap     0.359191    35Ap     0.448410  
      36Ap     0.453093    37Ap     0.494342    38Ap     0.574218  
      11App    0.581228    39Ap     0.620808    40Ap     0.638210  
      12App    0.657112    41Ap     0.670303    13App    0.687199  
      42Ap     0.689328    43Ap     0.690588    44Ap     0.711309  
      45Ap     0.728570    14App    0.741732    46Ap     0.748643  
      15App    0.749287    47Ap     0.757034    48Ap     0.802504  
      49Ap     0.819498    16App    0.827505    50Ap     0.853004  
      51Ap     0.873171    52Ap     0.890656    53Ap     0.920018  
      17App    0.941760    54Ap     0.974651    18App    0.986532  
      55Ap     1.016002    56Ap     1.057942    19App    1.059614  
      57Ap     1.086317    58Ap     1.190978    59Ap     1.238109  
      60Ap     1.305531    61Ap     1.333018    20App    1.336941  
      21App    1.408486    62Ap     1.438512    22App    1.455310  
      23App    1.515874    24App    1.536866    63Ap     1.540179  
      64Ap     1.566796    65Ap     1.635778    25App    1.721738  
      26App    1.789952    66Ap     1.867530    67Ap     1.951038  
      27App    1.967603    68Ap     2.000003    28App    2.013153  
      69Ap     2.048445    70Ap     2.082868    29App    2.083495  
      71Ap     2.102410    72Ap     2.135877    73Ap     2.169990  
      30App    2.184588    74Ap     2.237537    75Ap     2.253227  
      76Ap     2.291626    77Ap     2.404731    78Ap     2.455696  
      31App    2.538192    79Ap     2.547146    80Ap     2.577420  
      81Ap     2.631427    82Ap     2.695974    32App    2.732344  
      83Ap     2.771480    33App    2.785409    34App    2.823111  
      35App    2.905951    84Ap     2.916025    36App    3.055857  
      37App    3.109885    85Ap     3.185908    38App    3.229785  
      86Ap     3.257177    87Ap     3.295137    88Ap     3.332457  
      89Ap     3.397626    90Ap     3.482991    91Ap     3.549770  
      92Ap     3.553385    93Ap     3.949841    94Ap     4.010876  
      39App   19.286469    95Ap    19.322038    96Ap    19.434904  
      97Ap    56.598976  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24785806674822

   => Energetics <=

    Nuclear Repulsion Energy =            312.4630575165314781
    One-Electron Energy =               -1468.9639872941675094
    Two-Electron Energy =                 616.2530717108877525
    Total Energy =                       -540.2478580667482220


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =  312.463057516531478

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3857384655E-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:  -540.38684780586277   -5.40387e+02   1.34393e-02 
   @DF-RHF iter   1:  -540.53691561048970   -1.50068e-01   4.44958e-04 
   @DF-RHF iter   2:  -540.53848889267408   -1.57328e-03   8.80744e-05 DIIS
   @DF-RHF iter   3:  -540.53862562459278   -1.36732e-04   3.61585e-05 DIIS
   @DF-RHF iter   4:  -540.53864530681619   -1.96822e-05   1.02032e-05 DIIS
   @DF-RHF iter   5:  -540.53864866141157   -3.35460e-06   3.25196e-06 DIIS
   @DF-RHF iter   6:  -540.53864890845080   -2.47039e-07   1.16847e-06 DIIS
   @DF-RHF iter   7:  -540.53864895374863   -4.52978e-08   2.45354e-07 DIIS
   @DF-RHF iter   8:  -540.53864895558104   -1.83240e-09   1.05717e-07 DIIS
   @DF-RHF iter   9:  -540.53864895586389   -2.82853e-10   2.73149e-08 DIIS
   @DF-RHF iter  10:  -540.53864895588936   -2.54659e-11   1.16503e-08 DIIS
   @DF-RHF iter  11:  -540.53864895589254   -3.18323e-12   2.87336e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.669718     2Ap   -15.655742     3Ap   -15.629618  
       4Ap   -11.460446     5Ap   -11.331121     6Ap    -7.598889  
       7Ap    -5.447476     8Ap    -5.447024     1App   -5.446786  
       9Ap    -2.141577    10Ap    -2.141410     2App   -2.141112  
       3App   -2.140589    11Ap    -2.140571    12Ap    -1.402253  
      13Ap    -1.271947    14Ap    -1.246861    15Ap    -1.023037  
      16Ap    -0.913716    17Ap    -0.844707    18Ap    -0.801614  
      19Ap    -0.751530    20Ap    -0.737433    21Ap    -0.707166  
       4App   -0.702175    22Ap    -0.671651     5App   -0.625571  
      23Ap    -0.615666     6App   -0.492608     7App   -0.456276  
      24Ap    -0.270953    25Ap    -0.261308     8App   -0.259228  

    Virtual:                                                              

      26Ap     0.021792    27Ap     0.046392    28Ap     0.069603  
      29Ap     0.085398     9App    0.086556    30Ap     0.091040  
      31Ap     0.100484    10App    0.109089    11App    0.116001  
      32Ap     0.120210    33Ap     0.124640    34Ap     0.151907  
      12App    0.159356    35Ap     0.162075    36Ap     0.172311  
      13App    0.177139    14App    0.204882    37Ap     0.205075  
      38Ap     0.209697    15App    0.213372    39Ap     0.218205  
      40Ap     0.234748    16App    0.238653    41Ap     0.247493  
      42Ap     0.254310    17App    0.255990    43Ap     0.262921  
      44Ap     0.274242    45Ap     0.283620    46Ap     0.286804  
      18App    0.286920    47Ap     0.302321    48Ap     0.310911  
      19App    0.314706    49Ap     0.322275    20App    0.322429  
      50Ap     0.330001    51Ap     0.335904    21App    0.344539  
      52Ap     0.349859    53Ap     0.361891    22App    0.365729  
      54Ap     0.379256    55Ap     0.381886    56Ap     0.394547  
      23App    0.407535    57Ap     0.411962    58Ap     0.417295  
      24App    0.422215    25App    0.433557    59Ap     0.436717  
      60Ap     0.438738    26App    0.457413    27App    0.460782  
      61Ap     0.460800    62Ap     0.462294    63Ap     0.484885  
      64Ap     0.489360    28App    0.497053    65Ap     0.502849  
      66Ap     0.521687    67Ap     0.529131    68Ap     0.535750  
      29App    0.538452    69Ap     0.539529    70Ap     0.551962  
      30App    0.560235    71Ap     0.560974    72Ap     0.575267  
      73Ap     0.578854    31App    0.584004    32App    0.595314  
      74Ap     0.598703    75Ap     0.604958    76Ap     0.638740  
      33App    0.645205    34App    0.650889    77Ap     0.651075  
      78Ap     0.679018    35App    0.680927    79Ap     0.687236  
      80Ap     0.693924    81Ap     0.705118    36App    0.714522  
      82Ap     0.729674    37App    0.738333    83Ap     0.750579  
      38App    0.801261    84Ap     0.802330    85Ap     0.810474  
      86Ap     0.839962    39App    0.848792    87Ap     0.857968  
      88Ap     0.876277    89Ap     0.876486    90Ap     0.885357  
      40App    0.901669    91Ap     0.915128    41App    0.919660  
      92Ap     0.943890    93Ap     0.964573    94Ap     0.990434  
      95Ap     1.021740    42App    1.043750    96Ap     1.046467  
      97Ap     1.077846    98Ap     1.081339    43App    1.081879  
      99Ap     1.097342   100Ap     1.113947    44App    1.117970  
     101Ap     1.149721   102Ap     1.159210   103Ap     1.164177  
      45App    1.172899    46App    1.185981   104Ap     1.195483  
     105Ap     1.205818    47App    1.209575   106Ap     1.217781  
      48App    1.232190   107Ap     1.254356    49App    1.254615  
      50App    1.257824   108Ap     1.258434   109Ap     1.283781  
      51App    1.292325   110Ap     1.293377   111Ap     1.304637  
      52App    1.326650   112Ap     1.335535    53App    1.345895  
     113Ap     1.348394    54App    1.378308    55App    1.410346  
     114Ap     1.414909   115Ap     1.425288   116Ap     1.448833  
      56App    1.496341   117Ap     1.497312   118Ap     1.500031  
     119Ap     1.510426   120Ap     1.542666   121Ap     1.573455  
      57App    1.574619   122Ap     1.599312   123Ap     1.625199  
      58App    1.634484   124Ap     1.641340   125Ap     1.656492  
      59App    1.695255   126Ap     1.705655   127Ap     1.725267  
     128Ap     1.739155   129Ap     1.747148    60App    1.753556  
     130Ap     1.801604    61App    1.821973   131Ap     1.841399  
      62App    1.842005    63App    1.899604   132Ap     1.917412  
      64App    1.933891   133Ap     1.934767   134Ap     1.981009  
      65App    1.984356   135Ap     2.010306    66App    2.022356  
     136Ap     2.049040   137Ap     2.079499   138Ap     2.105621  
     139Ap     2.116078    67App    2.117399   140Ap     2.124453  
     141Ap     2.177248   142Ap     2.217240   143Ap     2.267472  
      68App    2.294096   144Ap     2.391264   145Ap     2.465300  
     146Ap     2.523562   147Ap     2.545255   148Ap     2.601964  
     149Ap     2.666211    69App    2.695596    70App    2.745987  
     150Ap     2.766545    71App    2.818198   151Ap     2.895781  
     152Ap     2.927574   153Ap     2.967610    72App    2.995832  
     154Ap     3.040748   155Ap     3.057741    73App    3.100494  
     156Ap     3.102924   157Ap     3.106635    74App    3.132248  
     158Ap     3.167615   159Ap     3.182916    75App    3.203130  
     160Ap     3.211366    76App    3.252006    77App    3.272057  
     161Ap     3.293413    78App    3.319657   162Ap     3.330374  
     163Ap     3.385051   164Ap     3.406847    79App    3.410643  
     165Ap     3.418270    80App    3.419472    81App    3.432750  
     166Ap     3.440844    82App    3.460049   167Ap     3.463285  
     168Ap     3.495682    83App    3.498708   169Ap     3.549354  
     170Ap     3.554442   171Ap     3.592778    84App    3.593306  
      85App    3.615887   172Ap     3.618433    86App    3.620106  
      87App    3.629241   173Ap     3.643185    88App    3.666650  
     174Ap     3.669427   175Ap     3.678450   176Ap     3.704280  
     177Ap     3.714816    89App    3.742506    90App    3.750147  
     178Ap     3.762109    91App    3.774427   179Ap     3.782396  
     180Ap     3.820095   181Ap     3.857005    92App    3.868431  
     182Ap     3.913627    93App    3.950710   183Ap     3.975291  
     184Ap     3.994184    94App    4.029240   185Ap     4.054843  
     186Ap     4.073624    95App    4.090483    96App    4.141297  
      97App    4.177638   187Ap     4.178225   188Ap     4.195804  
     189Ap     4.233381    98App    4.258555   190Ap     4.268649  
      99App    4.300072   100App    4.328048   191Ap     4.338585  
     192Ap     4.349689   101App    4.352025   102App    4.383759  
     193Ap     4.383798   103App    4.421061   194Ap     4.423684  
     195Ap     4.479277   104App    4.481761   196Ap     4.484065  
     105App    4.512524   197Ap     4.555833   198Ap     4.560106  
     106App    4.567981   199Ap     4.607414   200Ap     4.634787  
     201Ap     4.674010   202Ap     4.700189   203Ap     4.720335  
     204Ap     4.736473   205Ap     4.762527   107App    4.784097  
     206Ap     4.860819   207Ap     4.947179   208Ap     5.013296  
     209Ap     5.040726   210Ap     5.060710   108App    5.100816  
     211Ap     5.117046   109App    5.127486   212Ap     5.132037  
     110App    5.140858   213Ap     5.156607   214Ap     5.173329  
     111App    5.174511   112App    5.232517   113App    5.271749  
     215Ap     5.286995   114App    5.322802   216Ap     5.383664  
     115App    5.389932   217Ap     5.392950   218Ap     5.482916  
     219Ap     5.505513   116App    5.524635   117App    5.532548  
     220Ap     5.583813   221Ap     5.629083   118App    5.647174  
     119App    5.680238   222Ap     5.687373   223Ap     5.697011  
     120App    5.737899   224Ap     5.751784   225Ap     5.808222  
     121App    5.878315   226Ap     5.906383   122App    5.932406  
     227Ap     5.954472   123App    5.964941   124App    5.997912  
     228Ap     6.004524   229Ap     6.086284   230Ap     6.130005  
     125App    6.156770   231Ap     6.177341   126App    6.219703  
     232Ap     6.234423   233Ap     6.281672   234Ap     6.315033  
     235Ap     6.467460   236Ap     6.578038   237Ap     6.739993  
     238Ap     6.873136   239Ap     6.974199   240Ap     7.135614  
     241Ap     7.190751   242Ap     7.264052   243Ap     7.334502  
     244Ap     7.458422   245Ap    24.554329   246Ap    24.848250  
     247Ap    34.159710   248Ap    34.231195   249Ap    34.678210  
     127App   35.368103   250Ap    35.391238   251Ap    35.573334  
     252Ap    43.861871   253Ap   118.881666  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53864895589254

   => Energetics <=

    Nuclear Repulsion Energy =            312.4630575165314781
    One-Electron Energy =               -1469.1078524798977014
    Two-Electron Energy =                 616.1061460074736260
    Total Energy =                       -540.5386489558925405



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:   195.3250      Y:    90.1868      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -201.6078      Y:   -92.6076      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.2828      Y:    -2.4208      Z:     0.0000     Total:     6.7330

  Dipole Moment: [D]
     X:   -15.9693      Y:    -6.1531      Z:     0.0000     Total:    17.1137


*** tstop() called on g5 at Tue Mar 12 15:39:01 2019
Module time:
	user time   =      66.84 seconds =       1.11 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    1378.98 seconds =      22.98 minutes
	system time =      22.72 seconds =       0.38 minutes
	total time  =        511 seconds =       8.52 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:39:01 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5386489558925405 [Eh]
	 Singles Energy            =      -0.0000000000000535 [Eh]
	 Same-Spin Energy          =      -0.4566267761151733 [Eh]
	 Opposite-Spin Energy      =      -1.1944009452687971 [Eh]
	 Correlation Energy        =      -1.6510277213840239 [Eh]
	 Total Energy              =    -542.1896766772765659 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1522089253717244 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4332811343225564 [Eh]
	 SCS Correlation Energy    =      -1.5854900596943344 [Eh]
	 SCS Total Energy          =    -542.1241390155868203 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:39:06 2019
Module time:
	user time   =      16.69 seconds =       0.28 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1395.67 seconds =      23.26 minutes
	system time =      23.30 seconds =       0.39 minutes
	total time  =        516 seconds =       8.60 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18967667727657)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048623752746        0.000000000000        0.000000000000
        2     -542.189676677277      -88.512050145617      -88.512050145617

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 2.5   -88.512050
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 g5
*** at Tue Mar 12 15:39:07 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7716570955E-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:   -30.96769332603926   -3.09677e+01   2.56424e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -166.95540759073896   -1.35988e+02   2.75925e-01 
   @DF-RHF iter   2:  -290.08533691731003   -1.23130e+02   1.55607e-01 DIIS
   @DF-RHF iter   3:  -295.22271047838029   -5.13737e+00   3.22252e-02 DIIS
   @DF-RHF iter   4:  -296.67908885454875   -1.45638e+00   7.78851e-03 DIIS
   @DF-RHF iter   5:  -296.72397529952650   -4.48864e-02   1.44087e-03 DIIS
   @DF-RHF iter   6:  -296.72653352735665   -2.55823e-03   1.63368e-04 DIIS
   @DF-RHF iter   7:  -296.72660245953790   -6.89322e-05   2.63207e-05 DIIS
   @DF-RHF iter   8:  -296.72660643317658   -3.97364e-06   6.08671e-06 DIIS
   @DF-RHF iter   9:  -296.72660657242011   -1.39244e-07   8.01527e-07 DIIS
   @DF-RHF iter  10:  -296.72660657563006   -3.20995e-09   2.68726e-07 DIIS
   @DF-RHF iter  11:  -296.72660657587289   -2.42835e-10   2.63150e-08 DIIS
   @DF-RHF iter  12:  -296.72660657587659   -3.69482e-12   3.83996e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437356     2Ap    -5.285872     3Ap    -5.285693  
       1App   -5.285617     4Ap    -1.979410     5Ap    -1.979369  
       2App   -1.979301     3App   -1.979106     6Ap    -1.979098  
       7Ap    -0.584064     4App   -0.105615     8Ap    -0.105442  
       9Ap    -0.104612  

    Virtual:                                                              

      10Ap     0.180760    11Ap     0.232109    12Ap     0.280689  
       5App    0.320760    13Ap     0.323920    14Ap     0.339643  
      15Ap     0.410038    16Ap     0.430223    17Ap     0.457774  
       6App    0.499430    18Ap     0.507340    19Ap     0.578427  
      20Ap     0.606194     7App    0.614925    21Ap     0.634877  
      22Ap     0.694994    23Ap     0.705705     8App    0.718875  
      24Ap     0.766132     9App    0.801249    25Ap     0.805433  
      10App    0.827359    26Ap     0.832256    27Ap     0.864231  
      28Ap     0.866318    29Ap     0.883190    11App    0.889507  
      12App    0.889981    30Ap     0.891875    31Ap     0.921847  
      13App    0.964292    32Ap     1.024396    33Ap     1.031882  
      34Ap     1.109369    35Ap     1.150951    36Ap     1.209214  
      37Ap     1.272609    38Ap     1.337082    39Ap     1.380256  
      14App    1.610383    40Ap     1.679744    41Ap     1.750168  
      42Ap     1.811964    43Ap     1.854814    44Ap     1.877435  
      45Ap     1.913342    46Ap     1.956624    15App    2.034667  
      47Ap     2.048803    16App    2.123230    48Ap     2.168513  
      17App    2.195165    49Ap     2.199386    18App    2.238954  
      50Ap     2.267644    19App    2.270970    20App    2.337124  
      51Ap     2.345871    21App    2.384506    52Ap     2.388448  
      53Ap     2.420560    54Ap     2.468039    55Ap     2.484229  
      22App    2.496348    56Ap     2.536767    23App    2.560483  
      57Ap     2.684514    58Ap     2.734113    59Ap     2.767843  
      24App    2.792217    60Ap     2.807810    25App    2.946516  
      61Ap     2.959345    26App    2.966238    62Ap     3.043399  
      63Ap     3.074100    64Ap     3.173136    27App    3.215559  
      65Ap     3.255315    66Ap     3.277036    67Ap     3.315012  
      68Ap     3.363240    69Ap     3.451624    70Ap     3.528158  
      28App    3.539507    71Ap     3.602101    72Ap     3.687696  
      73Ap     3.981511    29App    4.010504    30App    4.050088  
      31App    4.105666    32App    4.144869    33App    4.165064  
      34App    4.231492    35App    4.324226    74Ap     4.353044  
      75Ap     4.413180    76Ap     4.452892    36App    4.453837  
      37App    4.480141    77Ap     4.545539    78Ap     4.706749  
      79Ap     4.866602    80Ap     4.974027    81Ap     5.079745  
      82Ap     5.134083    38App    5.259843    83Ap     5.291834  
      84Ap     5.506673    85Ap     5.932673    86Ap     6.267154  
      87Ap     6.319249    88Ap     6.401161    89Ap     6.443380  
      39App   19.428537    90Ap    19.460429    91Ap    19.541380  
      92Ap    19.580457    93Ap    19.758651    94Ap    26.784253  
      95Ap    26.911319    96Ap    27.030023    97Ap    56.734886  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72660657587659

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2721033213356350
    Two-Electron Energy =                 228.5454967454590474
    Total Energy =                       -296.7266065758765876


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3954969854E-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:  -296.73107639134179   -2.96731e+02   1.17894e-03 
   @DF-RHF iter   1:  -296.74240386644851   -1.13275e-02   1.58516e-04 
   @DF-RHF iter   2:  -296.74343332200783   -1.02946e-03   4.97591e-05 DIIS
   @DF-RHF iter   3:  -296.74357291634107   -1.39594e-04   1.35516e-05 DIIS
   @DF-RHF iter   4:  -296.74357723620631   -4.31987e-06   4.43351e-06 DIIS
   @DF-RHF iter   5:  -296.74357788136467   -6.45158e-07   9.69332e-07 DIIS
   @DF-RHF iter   6:  -296.74357792118803   -3.98234e-08   4.72461e-07 DIIS
   @DF-RHF iter   7:  -296.74357792958904   -8.40100e-09   5.95181e-08 DIIS
   @DF-RHF iter   8:  -296.74357792983085   -2.41812e-10   1.00871e-08 DIIS
   @DF-RHF iter   9:  -296.74357792983409   -3.24007e-12   2.51989e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464597     2Ap    -5.312783     1App   -5.312782  
       3Ap    -5.312780     4Ap    -2.006682     5Ap    -2.006682  
       2App   -2.006681     6Ap    -2.006675     3App   -2.006675  
       7Ap    -0.607673     4App   -0.126074     8Ap    -0.126051  
       9Ap    -0.126029  

    Virtual:                                                              

      10Ap     0.124107    11Ap     0.152863    12Ap     0.179640  
       5App    0.182844    13Ap     0.186802    14Ap     0.192104  
       6App    0.212556    15Ap     0.212885    16Ap     0.234300  
      17Ap     0.247933    18Ap     0.263945     7App    0.272916  
      19Ap     0.283694     8App    0.294829    20Ap     0.300574  
      21Ap     0.315384    22Ap     0.321965     9App    0.331719  
      23Ap     0.333346    10App    0.341206    24Ap     0.347340  
      11App    0.358011    25Ap     0.364060    26Ap     0.375083  
      12App    0.379820    27Ap     0.386034    28Ap     0.392830  
      29Ap     0.402209    30Ap     0.410000    13App    0.429657  
      31Ap     0.432216    14App    0.433473    32Ap     0.435145  
      15App    0.443029    33Ap     0.461492    34Ap     0.470184  
      35Ap     0.479677    16App    0.490517    17App    0.492746  
      36Ap     0.495324    37Ap     0.496853    38Ap     0.509443  
      39Ap     0.540500    18App    0.541098    19App    0.549402  
      40Ap     0.550302    41Ap     0.562745    20App    0.567213  
      42Ap     0.571614    43Ap     0.585133    44Ap     0.599245  
      21App    0.600283    45Ap     0.607428    22App    0.614407  
      46Ap     0.619824    47Ap     0.628900    48Ap     0.654679  
      23App    0.659476    49Ap     0.667791    50Ap     0.670366  
      51Ap     0.685215    52Ap     0.689685    24App    0.690726  
      53Ap     0.701243    25App    0.718973    26App    0.722496  
      54Ap     0.726341    27App    0.735091    55Ap     0.738504  
      56Ap     0.763655    57Ap     0.767012    28App    0.768710  
      29App    0.776305    58Ap     0.791392    59Ap     0.808476  
      30App    0.821042    60Ap     0.823784    31App    0.831888  
      61Ap     0.834024    62Ap     0.842554    63Ap     0.861372  
      64Ap     0.863955    65Ap     0.876871    32App    0.898204  
      66Ap     0.899937    67Ap     0.911617    68Ap     0.925600  
      33App    0.930264    69Ap     0.987897    70Ap     0.997509  
      34App    1.005118    35App    1.017649    71Ap     1.031909  
      72Ap     1.045451    73Ap     1.063271    74Ap     1.083166  
      75Ap     1.133341    76Ap     1.134361    36App    1.141128  
      77Ap     1.165458    78Ap     1.216111    79Ap     1.267713  
      80Ap     1.290245    81Ap     1.333502    37App    1.341228  
      82Ap     1.373367    83Ap     1.379726    38App    1.386074  
      84Ap     1.389839    39App    1.390877    40App    1.399636  
      41App    1.415845    85Ap     1.418111    86Ap     1.427339  
      42App    1.440144    87Ap     1.452437    88Ap     1.454237  
      89Ap     1.469764    43App    1.476854    90Ap     1.494466  
      44App    1.505264    91Ap     1.513811    45App    1.524379  
      92Ap     1.538662    46App    1.551648    93Ap     1.563611  
      94Ap     1.583262    95Ap     1.601715    96Ap     1.606294  
      47App    1.620635    97Ap     1.627322    48App    1.635277  
      98Ap     1.653378    49App    1.667390    99Ap     1.670226  
     100Ap     1.680233   101Ap     1.703092    50App    1.706642  
      51App    1.717900   102Ap     1.719794   103Ap     1.731455  
      52App    1.737780   104Ap     1.748749    53App    1.772042  
     105Ap     1.772556   106Ap     1.801825   107Ap     1.820492  
      54App    1.823157   108Ap     1.840029   109Ap     1.865561  
     110Ap     1.874490   111Ap     1.906118    55App    1.915590  
     112Ap     1.921221   113Ap     1.935463   114Ap     1.949596  
      56App    1.973570   115Ap     2.006425    57App    2.031517  
      58App    2.041139   116Ap     2.043822   117Ap     2.057470  
      59App    2.071177   118Ap     2.094540   119Ap     2.120007  
     120Ap     2.162816    60App    2.177285   121Ap     2.178587  
     122Ap     2.238178    61App    2.253116   123Ap     2.253841  
      62App    2.301652   124Ap     2.315752   125Ap     2.404056  
      63App    2.482212   126Ap     2.483530    64App    2.513634  
     127Ap     2.520416   128Ap     2.568927   129Ap     2.589151  
     130Ap     2.614601   131Ap     2.636359    65App    2.708092  
     132Ap     2.720597    66App    2.785450   133Ap     2.833576  
     134Ap     2.902225   135Ap     2.994296   136Ap     3.013059  
     137Ap     3.161472   138Ap     3.216277   139Ap     3.225138  
     140Ap     3.346392   141Ap     3.378404   142Ap     3.582432  
     143Ap     3.620602    67App    3.722506    68App    3.749480  
     144Ap     3.750152    69App    3.753354   145Ap     3.763987  
      70App    3.774500   146Ap     3.783308   147Ap     3.800793  
      71App    3.802818    72App    3.848983   148Ap     3.896558  
      73App    3.930465   149Ap     3.935993    74App    3.955658  
      75App    3.962279   150Ap     4.009714    76App    4.012495  
     151Ap     4.034409    77App    4.043011    78App    4.118306  
      79App    4.120798   152Ap     4.146893   153Ap     4.158430  
     154Ap     4.180976   155Ap     4.238810   156Ap     4.271910  
      80App    4.276432   157Ap     4.308764   158Ap     4.326700  
      81App    4.346323   159Ap     4.347244    82App    4.427019  
     160Ap     4.428953    83App    4.464829   161Ap     4.483219  
      84App    4.496105   162Ap     4.504839   163Ap     4.549943  
      85App    4.581677   164Ap     4.608005   165Ap     4.657125  
      86App    4.687285   166Ap     4.696546    87App    4.700003  
     167Ap     4.705448    88App    4.728271    89App    4.751130  
     168Ap     4.759611   169Ap     4.791874    90App    4.797649  
     170Ap     4.803992    91App    4.809468   171Ap     4.831005  
     172Ap     4.838617   173Ap     4.879089    92App    4.885105  
      93App    4.891349   174Ap     4.928891    94App    4.936319  
      95App    4.943939   175Ap     4.953778    96App    4.964368  
     176Ap     4.968553    97App    4.976309   177Ap     4.984747  
      98App    4.992098   178Ap     5.010370    99App    5.029076  
     179Ap     5.034845   180Ap     5.064308   181Ap     5.095058  
     100App    5.112820   182Ap     5.146424   101App    5.156991  
     183Ap     5.171255   184Ap     5.197890   185Ap     5.218033  
     102App    5.226487   186Ap     5.273703   187Ap     5.274980  
     188Ap     5.310045   103App    5.332036   189Ap     5.355196  
     190Ap     5.382199   191Ap     5.431624   192Ap     5.487090  
     193Ap     5.521627   104App    5.533562   194Ap     5.562347  
     195Ap     5.587564   196Ap     5.647505   197Ap     5.680394  
     198Ap     5.737200   199Ap     5.839760   200Ap     5.894102  
     201Ap     5.916799   202Ap     5.978518   203Ap     6.015995  
     105App    6.019398   106App    6.136332   204Ap     6.161512  
     205Ap     6.253888   206Ap     6.272506   107App    6.284089  
     108App    6.371226   207Ap     6.410532   109App    6.429785  
     110App    6.519627   111App    6.526093   208Ap     6.530259  
     112App    6.578987   209Ap     6.621405   113App    6.665528  
     210Ap     6.673711   114App    6.822621   211Ap     6.830795  
     212Ap     6.845946   115App    6.853652   213Ap     6.992662  
     214Ap     7.034777   116App    7.113182   215Ap     7.170774  
     216Ap     7.196972   117App    7.265908   118App    7.361297  
     217Ap     7.374255   119App    7.396136   120App    7.438699  
     121App    7.482057   122App    7.487221   218Ap     7.515257  
     123App    7.581553   124App    7.631282   219Ap     7.660956  
     220Ap     7.731347   125App    7.805037   221Ap     7.899132  
     126App    7.939187   222Ap     7.986775   223Ap     8.009405  
     224Ap     8.117269   225Ap     8.159086   226Ap     8.248464  
     227Ap     8.394782   228Ap     8.443776   229Ap     8.762467  
     230Ap     8.779950   231Ap     8.899929   232Ap     8.924316  
     233Ap     9.021184   234Ap     9.485111   235Ap     9.538951  
     236Ap     9.576945   237Ap     9.648494   238Ap     9.885529  
     239Ap     9.901020   240Ap    11.526267   241Ap    11.728764  
     242Ap    15.000344   243Ap    15.065301   244Ap    15.417940  
     127App   35.501298   245Ap    35.521637   246Ap    35.683115  
     247Ap    43.965977   248Ap    67.436445   249Ap    67.608152  
     250Ap    94.760406   251Ap    94.846971   252Ap    95.311484  
     253Ap   119.008133  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357792983409

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428241486752313
    Two-Electron Energy =                 227.8992462188411423
    Total Energy =                       -296.7435779298340890



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:   200.0413      Y:    90.4632      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -208.0440      Y:   -94.0826      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.0027      Y:    -3.6194      Z:     0.0000     Total:     8.7831

  Dipole Moment: [D]
     X:   -20.3408      Y:    -9.1996      Z:     0.0000     Total:    22.3245


*** tstop() called on g5 at Tue Mar 12 15:39:29 2019
Module time:
	user time   =      58.37 seconds =       0.97 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    1454.67 seconds =      24.24 minutes
	system time =      23.95 seconds =       0.40 minutes
	total time  =        539 seconds =       8.98 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:39:29 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435779298340890 [Eh]
	 Singles Energy            =      -0.0000000000000080 [Eh]
	 Same-Spin Energy          =      -0.2123333738978331 [Eh]
	 Opposite-Spin Energy      =      -0.3822750279166439 [Eh]
	 Correlation Energy        =      -0.5946084018144850 [Eh]
	 Total Energy              =    -297.3381863316485578 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707777912992777 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4587300334999727 [Eh]
	 SCS Correlation Energy    =      -0.5295078247992584 [Eh]
	 SCS Total Energy          =    -297.2730857546333709 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:39:32 2019
Module time:
	user time   =      12.23 seconds =       0.20 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1466.90 seconds =      24.45 minutes
	system time =      24.36 seconds =       0.41 minutes
	total time  =        542 seconds =       9.03 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33818633164856)

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


*** tstart() called on g5
*** at Tue Mar 12 15:39:32 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7716570955E-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:  -241.09071044337304   -2.41091e+02   8.21343e-02 
   @DF-RHF iter   1:  -243.22973768286980   -2.13903e+00   1.04924e-02 
   @DF-RHF iter   2:  -243.36120761103302   -1.31470e-01   4.27486e-03 DIIS
   @DF-RHF iter   3:  -243.38511564795903   -2.39080e-02   1.01869e-03 DIIS
   @DF-RHF iter   4:  -243.38738411411720   -2.26847e-03   2.55694e-04 DIIS
   @DF-RHF iter   5:  -243.38753426860097   -1.50154e-04   9.35301e-05 DIIS
   @DF-RHF iter   6:  -243.38755925462632   -2.49860e-05   2.12691e-05 DIIS
   @DF-RHF iter   7:  -243.38756050656400   -1.25194e-06   5.96317e-06 DIIS
   @DF-RHF iter   8:  -243.38756059533100   -8.87670e-08   1.58731e-06 DIIS
   @DF-RHF iter   9:  -243.38756060199154   -6.66054e-09   4.43376e-07 DIIS
   @DF-RHF iter  10:  -243.38756060257595   -5.84407e-10   1.55966e-07 DIIS
   @DF-RHF iter  11:  -243.38756060264248   -6.65352e-11   4.41152e-08 DIIS
   @DF-RHF iter  12:  -243.38756060264899   -6.50857e-12   1.63768e-08 DIIS
   @DF-RHF iter  13:  -243.38756060264964   -6.53699e-13   5.95329e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793853     2Ap   -15.792146     3Ap   -15.792100  
       4Ap   -11.601102     5Ap   -11.447505     6Ap    -1.525461  
       7Ap    -1.389843     8Ap    -1.375729     9Ap    -1.136082  
      10Ap    -1.037874    11Ap    -0.979959    12Ap    -0.940660  
      13Ap    -0.865173    14Ap    -0.861605     1App   -0.827966  
      15Ap    -0.801286     2App   -0.746790    16Ap    -0.727897  
       3App   -0.623842     4App   -0.594411  

    Virtual:                                                              

      17Ap    -0.028919     5App    0.006627    18Ap     0.010107  
      19Ap     0.026717    20Ap     0.042022    21Ap     0.074955  
      22Ap     0.099557    23Ap     0.109592     6App    0.116433  
      24Ap     0.121956     7App    0.138302    25Ap     0.153293  
      26Ap     0.199571    27Ap     0.215985    28Ap     0.284872  
      29Ap     0.316787    30Ap     0.333721    31Ap     0.371233  
       8App    0.470427    32Ap     0.497206    33Ap     0.521134  
       9App    0.533938    34Ap     0.545669    35Ap     0.566591  
      36Ap     0.577673    37Ap     0.697101    38Ap     0.701330  
      10App    0.723500    39Ap     0.724601    40Ap     0.743302  
      41Ap     0.778037    11App    0.817154    42Ap     0.820004  
      12App    0.838788    43Ap     0.856392    44Ap     0.887800  
      45Ap     0.900933    46Ap     0.920661    13App    0.925085  
      47Ap     0.940799    14App    0.948752    48Ap     0.951993  
      15App    0.953153    49Ap     0.980733    16App    1.056367  
      50Ap     1.056470    51Ap     1.090308    52Ap     1.102925  
      53Ap     1.129485    54Ap     1.191317    17App    1.219737  
      55Ap     1.249928    18App    1.290695    19App    1.301524  
      56Ap     1.303306    20App    1.378311    21App    1.398613  
      57Ap     1.407241    58Ap     1.437476    59Ap     1.518746  
      22App    1.618349    23App    1.666599    60Ap     1.745819  
      61Ap     1.799173    24App    1.849626    62Ap     1.883361  
      25App    1.891409    63Ap     1.932659    26App    1.940083  
      64Ap     1.953413    65Ap     1.978737    66Ap     2.008645  
      67Ap     2.031029    27App    2.066033    68Ap     2.102298  
      69Ap     2.107781    70Ap     2.165148    71Ap     2.271928  
      72Ap     2.333728    73Ap     2.421954    28App    2.423635  
      74Ap     2.432012    75Ap     2.508676    76Ap     2.566681  
      29App    2.595506    77Ap     2.638938    30App    2.653208  
      31App    2.686797    32App    2.778292    78Ap     2.803020  
      33App    2.927788    34App    2.972931    79Ap     3.069427  
      35App    3.115656    80Ap     3.138976    81Ap     3.166349  
      82Ap     3.183673    83Ap     3.266615    84Ap     3.347366  
      85Ap     3.401775    86Ap     3.423946    87Ap     3.809491  
      88Ap     3.875619    36App    7.701892    89Ap     7.715639  
      90Ap     7.759976    91Ap     9.185350    37App   10.131538  
      92Ap    10.132311    38App   10.132326    93Ap    10.141532  
      94Ap    10.248736    39App   53.919420    95Ap    53.978587  
      96Ap    54.187105    97Ap   128.453425  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38756060264964

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9386179048060512
    Two-Electron Energy =                 266.1080254178290261
    Total Energy =                       -243.3875606026496712


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3954969854E-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:  -243.52189653067484   -2.43522e+02   1.33777e-02 
   @DF-RHF iter   1:  -243.66291152019380   -1.41015e-01   4.22701e-04 
   @DF-RHF iter   2:  -243.66384309855280   -9.31578e-04   7.47961e-05 DIIS
   @DF-RHF iter   3:  -243.66390630896069   -6.32104e-05   2.75481e-05 DIIS
   @DF-RHF iter   4:  -243.66391571871640   -9.40976e-06   7.05260e-06 DIIS
   @DF-RHF iter   5:  -243.66391666657665   -9.47860e-07   1.81820e-06 DIIS
   @DF-RHF iter   6:  -243.66391671754326   -5.09666e-08   6.76195e-07 DIIS
   @DF-RHF iter   7:  -243.66391672616652   -8.62326e-09   1.35710e-07 DIIS
   @DF-RHF iter   8:  -243.66391672650872   -3.42197e-10   5.50650e-08 DIIS
   @DF-RHF iter   9:  -243.66391672656539   -5.66729e-11   1.32931e-08 DIIS
   @DF-RHF iter  10:  -243.66391672657107   -5.68434e-12   5.24159e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789434     3Ap   -15.787256  
       4Ap   -11.595729     5Ap   -11.440120     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938349  
      13Ap    -0.861702    14Ap    -0.858980     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727186  
       3App   -0.622281     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084314    18Ap    -0.060377    19Ap    -0.056544  
       5App   -0.047699    20Ap    -0.034317    21Ap    -0.029725  
      22Ap    -0.010543     6App   -0.009690    23Ap    -0.006181  
      24Ap     0.009849     7App    0.019016    25Ap     0.032796  
      26Ap     0.043990     8App    0.046737    27Ap     0.055100  
       9App    0.063275    28Ap     0.067665    10App    0.072850  
      29Ap     0.076434    30Ap     0.086751    11App    0.089400  
      31Ap     0.098099    12App    0.113037    32Ap     0.118555  
      33Ap     0.122358    13App    0.127027    34Ap     0.131023  
      35Ap     0.134512    14App    0.145375    36Ap     0.154970  
      37Ap     0.161378    38Ap     0.172717    39Ap     0.176957  
      15App    0.183654    40Ap     0.191473    16App    0.191961  
      41Ap     0.202373    17App    0.203658    42Ap     0.209494  
      43Ap     0.217686    44Ap     0.229073    18App    0.237220  
      45Ap     0.238008    46Ap     0.247828    19App    0.259952  
      47Ap     0.265405    48Ap     0.273904    49Ap     0.281629  
      20App    0.298301    50Ap     0.299629    51Ap     0.300787  
      21App    0.315985    52Ap     0.316288    22App    0.330683  
      53Ap     0.332068    23App    0.344542    54Ap     0.348110  
      55Ap     0.359513    56Ap     0.370275    57Ap     0.374528  
      24App    0.387622    58Ap     0.404016    59Ap     0.413114  
      60Ap     0.421804    25App    0.423891    61Ap     0.426159  
      62Ap     0.430404    63Ap     0.439172    26App    0.441850  
      64Ap     0.456290    65Ap     0.463097    27App    0.479611  
      66Ap     0.483251    67Ap     0.509748    68Ap     0.526323  
      69Ap     0.533729    28App    0.537448    29App    0.542942  
      30App    0.557070    70Ap     0.562461    71Ap     0.579371  
      31App    0.584695    72Ap     0.593212    32App    0.594871  
      33App    0.609916    73Ap     0.616779    74Ap     0.629344  
      34App    0.629787    75Ap     0.644686    76Ap     0.659357  
      35App    0.676739    77Ap     0.676781    78Ap     0.696117  
      79Ap     0.704741    36App    0.738985    80Ap     0.743624  
      81Ap     0.753894    82Ap     0.758033    83Ap     0.769352  
      84Ap     0.773941    37App    0.775177    85Ap     0.795250  
      38App    0.795868    86Ap     0.825099    87Ap     0.840449  
      88Ap     0.872806    89Ap     0.889019    90Ap     0.920150  
      39App    0.928709    91Ap     0.958418    92Ap     0.964394  
      40App    0.965395    93Ap     0.983635    41App    0.987977  
      94Ap     1.011844    95Ap     1.025544    96Ap     1.030657  
      97Ap     1.053308    42App    1.056528    43App    1.065714  
      98Ap     1.082635    44App    1.090432    45App    1.115824  
      99Ap     1.130340   100Ap     1.142442    46App    1.174500  
     101Ap     1.177536    47App    1.206593   102Ap     1.213897  
     103Ap     1.239411    48App    1.245675   104Ap     1.275642  
      49App    1.291218   105Ap     1.293094   106Ap     1.308283  
     107Ap     1.336936    50App    1.373590   108Ap     1.379993  
     109Ap     1.392667   110Ap     1.416830   111Ap     1.442029  
     112Ap     1.467430    51App    1.507322   113Ap     1.512652  
     114Ap     1.521746    52App    1.566620   115Ap     1.569256  
     116Ap     1.601834   117Ap     1.618834   118Ap     1.635969  
      53App    1.639691   119Ap     1.680712    54App    1.687377  
      55App    1.716164   120Ap     1.731918    56App    1.834682  
     121Ap     1.841201    57App    1.846271   122Ap     1.849947  
      58App    1.852356    59App    1.855775   123Ap     1.869762  
     124Ap     1.884669    60App    1.892735    61App    1.916498  
     125Ap     1.931747   126Ap     1.935497   127Ap     1.943579  
     128Ap     1.950112   129Ap     1.978358    62App    1.982791  
     130Ap     2.000757   131Ap     2.011044   132Ap     2.050839  
     133Ap     2.094555   134Ap     2.149064    63App    2.173352  
      64App    2.182975   135Ap     2.198505    65App    2.206842  
     136Ap     2.258728   137Ap     2.282380   138Ap     2.333318  
     139Ap     2.369747   140Ap     2.409649   141Ap     2.413298  
     142Ap     2.480112   143Ap     2.536115    66App    2.562806  
      67App    2.608720   144Ap     2.648660    68App    2.691759  
     145Ap     2.778890   146Ap     2.804863   147Ap     2.842690  
      69App    2.884564   148Ap     2.915688   149Ap     2.943701  
     150Ap     2.970366   151Ap     2.985351    70App    2.992155  
      71App    3.007656   152Ap     3.043595   153Ap     3.051386  
      72App    3.068416   154Ap     3.075204    73App    3.139798  
      74App    3.158267   155Ap     3.168973    75App    3.186772  
     156Ap     3.209010   157Ap     3.256193   158Ap     3.280609  
      76App    3.281783   159Ap     3.284926    77App    3.296924  
      78App    3.300230   160Ap     3.326281    79App    3.326773  
     161Ap     3.347186    80App    3.360351   162Ap     3.377131  
     163Ap     3.422739   164Ap     3.453104   165Ap     3.466767  
      81App    3.486954    82App    3.527373   166Ap     3.555539  
     167Ap     3.577657    83App    3.591926   168Ap     3.597217  
      84App    3.631518   169Ap     3.642599    85App    3.658910  
     170Ap     3.673858   171Ap     3.708404    86App    3.736002  
     172Ap     3.753214   173Ap     3.805968    87App    3.823373  
     174Ap     3.878146    88App    3.903423   175Ap     3.933621  
      89App    3.935688   176Ap     3.945762    90App    4.020294  
     177Ap     4.038903    91App    4.042835   178Ap     4.057200  
     179Ap     4.100991    92App    4.125076   180Ap     4.138682  
      93App    4.180378   181Ap     4.205357    94App    4.206417  
      95App    4.218038   182Ap     4.233331    96App    4.239186  
     183Ap     4.240807   184Ap     4.266946    97App    4.289267  
     185Ap     4.306305   186Ap     4.336120    98App    4.348592  
     187Ap     4.361905    99App    4.389057   188Ap     4.429722  
     189Ap     4.438146   100App    4.455480   190Ap     4.475202  
     191Ap     4.510679   192Ap     4.538242   193Ap     4.568319  
     194Ap     4.589823   195Ap     4.606667   196Ap     4.634759  
     101App    4.671249   197Ap     4.721697   198Ap     4.831000  
     199Ap     4.880298   200Ap     4.919575   201Ap     4.945612  
     102App    4.979073   103App    4.981475   202Ap     4.995123  
     203Ap     5.001666   104App    5.016578   204Ap     5.030880  
     105App    5.044678   106App    5.084675   205Ap     5.137188  
     107App    5.144277   108App    5.202309   206Ap     5.253616  
     109App    5.271512   207Ap     5.275354   208Ap     5.339279  
     209Ap     5.387228   110App    5.395932   111App    5.401571  
     210Ap     5.459678   211Ap     5.501502   112App    5.515974  
     212Ap     5.557452   213Ap     5.568325   113App    5.571314  
     114App    5.612176   214Ap     5.634696   215Ap     5.678327  
     115App    5.745601   216Ap     5.781812   116App    5.796192  
     217Ap     5.822041   117App    5.851486   118App    5.866942  
     218Ap     5.887291   219Ap     5.945126   220Ap     5.989897  
     119App    6.013033   221Ap     6.040446   120App    6.085883  
     222Ap     6.109246   223Ap     6.151701   224Ap     6.180930  
     225Ap     6.326429   226Ap     6.442939   227Ap     6.602052  
     228Ap     6.742430   229Ap     6.834431   230Ap     6.985378  
     231Ap     7.054712   232Ap     7.137173   233Ap     7.179537  
     234Ap     7.320535   121App   10.011880   235Ap    10.037581  
     122App   10.065962   236Ap    10.066846   123App   10.068092  
     237Ap    10.079185   124App   10.083901   238Ap    10.098724  
     239Ap    10.112846   240Ap    10.298627   125App   12.545370  
     241Ap    12.558418   126App   12.570190   242Ap    12.624266  
     243Ap    12.652103   244Ap    17.115541   245Ap    24.419818  
     246Ap    24.738242   247Ap    34.031898   248Ap    34.085493  
     249Ap    34.541131   127App   84.002099   250Ap    84.025893  
     251Ap    84.210699   252Ap    88.343721   253Ap   289.071247  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391672657107

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987913366451266
    Two-Electron Energy =                 266.3918427257466988
    Total Energy =                       -243.6639167265710739



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:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:39:54 2019
Module time:
	user time   =      61.05 seconds =       1.02 minutes
	system time =       0.81 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    1527.97 seconds =      25.47 minutes
	system time =      25.17 seconds =       0.42 minutes
	total time  =        564 seconds =       9.40 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:39:54 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639167265710739 [Eh]
	 Singles Energy            =      -0.0000000000001105 [Eh]
	 Same-Spin Energy          =      -0.2393070242332866 [Eh]
	 Opposite-Spin Energy      =      -0.8068347452577984 [Eh]
	 Correlation Energy        =      -1.0461417694911954 [Eh]
	 Total Energy              =    -244.7100584960622598 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797690080777622 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682016943093581 [Eh]
	 SCS Correlation Energy    =      -1.0479707023872307 [Eh]
	 SCS Total Energy          =    -244.7118874289583061 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:39:58 2019
Module time:
	user time   =      13.12 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1541.09 seconds =      25.68 minutes
	system time =      25.66 seconds =       0.43 minutes
	total time  =        568 seconds =       9.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71005849606226)

   ==> 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 g5
*** at Tue Mar 12 15:39:58 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =  309.944041975136258

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7716570955E-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:  -288.41763413168508   -2.88418e+02   2.63029e-01 
   @DF-RHF iter   1:  -428.92267293275353   -1.40505e+02   2.47404e-01 
   @DF-RHF iter   2:  -416.22512410268342    1.26975e+01   2.09126e-01 DIIS
   @DF-RHF iter   3:  -495.19072811349571   -7.89656e+01   1.33776e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.35073095862850    3.08400e+01   1.01782e-01 DIIS
   @DF-RHF iter   5:  -516.12454189626044   -5.17738e+01   8.14651e-02 DIIS
   @DF-RHF iter   6:  -529.89052681124372   -1.37660e+01   5.23074e-02 DIIS
   @DF-RHF iter   7:  -539.79415021818943   -9.90362e+00   1.66765e-02 DIIS
   @DF-RHF iter   8:  -540.22364288445124   -4.29493e-01   3.70929e-03 DIIS
   @DF-RHF iter   9:  -540.24435826828096   -2.07154e-02   8.91094e-04 DIIS
   @DF-RHF iter  10:  -540.24632781979858   -1.96955e-03   3.62479e-04 DIIS
   @DF-RHF iter  11:  -540.24662526975203   -2.97450e-04   1.67461e-04 DIIS
   @DF-RHF iter  12:  -540.24668168209246   -5.64123e-05   1.08981e-04 DIIS
   @DF-RHF iter  13:  -540.24669967853708   -1.79964e-05   6.59284e-05 DIIS
   @DF-RHF iter  14:  -540.24670702470917   -7.34617e-06   2.44498e-05 DIIS
   @DF-RHF iter  15:  -540.24670857245974   -1.54775e-06   5.83307e-06 DIIS
   @DF-RHF iter  16:  -540.24670870553769   -1.33078e-07   1.62428e-06 DIIS
   @DF-RHF iter  17:  -540.24670871656474   -1.10271e-08   5.83604e-07 DIIS
   @DF-RHF iter  18:  -540.24670871731655   -7.51811e-10   1.91039e-07 DIIS
   @DF-RHF iter  19:  -540.24670871746957   -1.53022e-10   5.54426e-08 DIIS
   @DF-RHF iter  20:  -540.24670871747844   -8.86757e-12   1.64174e-08 DIIS
   @DF-RHF iter  21:  -540.24670871747969   -1.25056e-12   3.89681e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.677254     2Ap   -15.660402     3Ap   -15.637367  
       4Ap   -11.468602     5Ap   -11.341175     6Ap    -7.578460  
       7Ap    -5.427979     8Ap    -5.426512     1App   -5.426028  
       9Ap    -2.121719    10Ap    -2.121298     2App   -2.120790  
       3App   -2.119329    11Ap    -2.119297    12Ap    -1.395069  
      13Ap    -1.263496    14Ap    -1.238497    15Ap    -1.018426  
      16Ap    -0.912286    17Ap    -0.849445    18Ap    -0.807127  
      19Ap    -0.743187    20Ap    -0.735613    21Ap    -0.708457  
       4App   -0.706197    22Ap    -0.678120     5App   -0.630216  
      23Ap    -0.619176     6App   -0.497181     7App   -0.460325  
      24Ap    -0.252902    25Ap    -0.243753     8App   -0.241960  

    Virtual:                                                              

      26Ap     0.101178    27Ap     0.134137     9App    0.134356  
      28Ap     0.166807    29Ap     0.183823    30Ap     0.205409  
      10App    0.213695    31Ap     0.228756    32Ap     0.284881  
      33Ap     0.315664    34Ap     0.354195    35Ap     0.445904  
      36Ap     0.450061    37Ap     0.491867    38Ap     0.574334  
      11App    0.579328    39Ap     0.618583    40Ap     0.636327  
      12App    0.655549    41Ap     0.668662    42Ap     0.687497  
      13App    0.689110    43Ap     0.695168    44Ap     0.709527  
      45Ap     0.731497    14App    0.746262    46Ap     0.749958  
      15App    0.752421    47Ap     0.754152    48Ap     0.800728  
      49Ap     0.817118    16App    0.825738    50Ap     0.850979  
      51Ap     0.870419    52Ap     0.885265    53Ap     0.900911  
      17App    0.938970    54Ap     0.972875    18App    0.982061  
      55Ap     1.010033    56Ap     1.054772    19App    1.056238  
      57Ap     1.080576    58Ap     1.188249    59Ap     1.234772  
      60Ap     1.299173    61Ap     1.328076    20App    1.334741  
      21App    1.406046    62Ap     1.434952    22App    1.450844  
      23App    1.512503    24App    1.533184    63Ap     1.537201  
      64Ap     1.562889    65Ap     1.633028    25App    1.720041  
      26App    1.787526    66Ap     1.865026    67Ap     1.945518  
      27App    1.965374    68Ap     1.997585    28App    2.010609  
      69Ap     2.045865    70Ap     2.079624    29App    2.079885  
      71Ap     2.099566    72Ap     2.132841    73Ap     2.163258  
      30App    2.182253    74Ap     2.234632    75Ap     2.242869  
      76Ap     2.288849    77Ap     2.401494    78Ap     2.453418  
      31App    2.536108    79Ap     2.544526    80Ap     2.573607  
      81Ap     2.629231    82Ap     2.692894    32App    2.729092  
      83Ap     2.768789    33App    2.782425    34App    2.819407  
      35App    2.903136    84Ap     2.913792    36App    3.052895  
      37App    3.106510    85Ap     3.183496    38App    3.227568  
      86Ap     3.254767    87Ap     3.292299    88Ap     3.328135  
      89Ap     3.394461    90Ap     3.479512    91Ap     3.545894  
      92Ap     3.550052    93Ap     3.946530    94Ap     4.007503  
      39App   19.288510    95Ap    19.321897    96Ap    19.438232  
      97Ap    56.594093  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24670871747969

   => Energetics <=

    Nuclear Repulsion Energy =            309.9440419751362583
    One-Electron Energy =               -1463.8862137486403299
    Two-Electron Energy =                 613.6954630560243231
    Total Energy =                       -540.2467087174796916


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =  309.944041975136258

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.3954969854E-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:  -540.38569891763223   -5.40386e+02   1.34370e-02 
   @DF-RHF iter   1:  -540.53586497511230   -1.50166e-01   4.45287e-04 
   @DF-RHF iter   2:  -540.53745418998903   -1.58921e-03   8.81353e-05 DIIS
   @DF-RHF iter   3:  -540.53759336733026   -1.39177e-04   3.60836e-05 DIIS
   @DF-RHF iter   4:  -540.53761336378079   -1.99965e-05   1.02828e-05 DIIS
   @DF-RHF iter   5:  -540.53761685922007   -3.49544e-06   3.27521e-06 DIIS
   @DF-RHF iter   6:  -540.53761712195694   -2.62737e-07   1.19730e-06 DIIS
   @DF-RHF iter   7:  -540.53761717114094   -4.91840e-08   2.49537e-07 DIIS
   @DF-RHF iter   8:  -540.53761717311374   -1.97281e-09   1.07843e-07 DIIS
   @DF-RHF iter   9:  -540.53761717340410   -2.90356e-10   2.73412e-08 DIIS
   @DF-RHF iter  10:  -540.53761717342991   -2.58069e-11   1.18216e-08 DIIS
   @DF-RHF iter  11:  -540.53761717343332   -3.41061e-12   2.91001e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.672415     2Ap   -15.658668     3Ap   -15.634601  
       4Ap   -11.463795     5Ap   -11.333024     6Ap    -7.596511  
       7Ap    -5.445118     8Ap    -5.444614     1App   -5.444393  
       9Ap    -2.139191    10Ap    -2.139013     2App   -2.138740  
       3App   -2.138155    11Ap    -2.138139    12Ap    -1.405345  
      13Ap    -1.274676    14Ap    -1.250513    15Ap    -1.025409  
      16Ap    -0.916441    17Ap    -0.847497    18Ap    -0.804969  
      19Ap    -0.747564    20Ap    -0.740110    21Ap    -0.711381  
       4App   -0.704714    22Ap    -0.674378     5App   -0.628134  
      23Ap    -0.617639     6App   -0.495566     7App   -0.459703  
      24Ap    -0.267612    25Ap    -0.258312     8App   -0.256490  

    Virtual:                                                              

      26Ap     0.020325    27Ap     0.045203    28Ap     0.068189  
      29Ap     0.085047     9App    0.086902    30Ap     0.089851  
      31Ap     0.102049    10App    0.107560    11App    0.113993  
      32Ap     0.119444    33Ap     0.122959    34Ap     0.150654  
      12App    0.158075    35Ap     0.161561    36Ap     0.170364  
      13App    0.174894    14App    0.203804    37Ap     0.204022  
      38Ap     0.208596    15App    0.212776    39Ap     0.216422  
      40Ap     0.232721    16App    0.238009    41Ap     0.247155  
      42Ap     0.251456    17App    0.254085    43Ap     0.261420  
      44Ap     0.272565    45Ap     0.282260    18App    0.285243  
      46Ap     0.285649    47Ap     0.301008    48Ap     0.309082  
      19App    0.313007    20App    0.319640    49Ap     0.320765  
      50Ap     0.327795    51Ap     0.334107    21App    0.342667  
      52Ap     0.347806    53Ap     0.359719    22App    0.363533  
      54Ap     0.376426    55Ap     0.378897    56Ap     0.392365  
      23App    0.405216    57Ap     0.410279    58Ap     0.417929  
      24App    0.420518    25App    0.431732    59Ap     0.433887  
      60Ap     0.437128    26App    0.456200    61Ap     0.458795  
      62Ap     0.461122    27App    0.461688    63Ap     0.483231  
      64Ap     0.489430    28App    0.495479    65Ap     0.501598  
      66Ap     0.518789    67Ap     0.527149    68Ap     0.534038  
      29App    0.536338    69Ap     0.538584    70Ap     0.549254  
      30App    0.557863    71Ap     0.559614    72Ap     0.573386  
      73Ap     0.576423    31App    0.583762    32App    0.596167  
      74Ap     0.597761    75Ap     0.608261    76Ap     0.635945  
      33App    0.640021    77Ap     0.646899    34App    0.648780  
      78Ap     0.672361    35App    0.676364    79Ap     0.683259  
      80Ap     0.690274    81Ap     0.697798    36App    0.711086  
      82Ap     0.726515    37App    0.736012    83Ap     0.748243  
      38App    0.795464    84Ap     0.798559    85Ap     0.807985  
      86Ap     0.834242    39App    0.846341    87Ap     0.853265  
      88Ap     0.872456    89Ap     0.873753    90Ap     0.883448  
      40App    0.898132    91Ap     0.912522    41App    0.916328  
      92Ap     0.941245    93Ap     0.962621    94Ap     0.987666  
      95Ap     1.018856    42App    1.041585    96Ap     1.044365  
      97Ap     1.068113    98Ap     1.075723    43App    1.079497  
      99Ap     1.094336   100Ap     1.109411    44App    1.115717  
     101Ap     1.143733   102Ap     1.154802   103Ap     1.163080  
      45App    1.171543    46App    1.183677   104Ap     1.194607  
      47App    1.207164   105Ap     1.209485   106Ap     1.211225  
      48App    1.233215   107Ap     1.252280    49App    1.256600  
      50App    1.259469   108Ap     1.259790   109Ap     1.278737  
      51App    1.292435   110Ap     1.292897   111Ap     1.307853  
      52App    1.324161   112Ap     1.329608    53App    1.338007  
     113Ap     1.347262    54App    1.371748    55App    1.407790  
     114Ap     1.411875   115Ap     1.420987   116Ap     1.447012  
     117Ap     1.489861    56App    1.493931   118Ap     1.496134  
     119Ap     1.504688   120Ap     1.539110   121Ap     1.564894  
      57App    1.576032   122Ap     1.596526   123Ap     1.616534  
      58App    1.631706   124Ap     1.633424   125Ap     1.653792  
      59App    1.691484   126Ap     1.701331   127Ap     1.719603  
     128Ap     1.735609   129Ap     1.744644    60App    1.751126  
     130Ap     1.799705    61App    1.818439    62App    1.838678  
     131Ap     1.839950    63App    1.901733   132Ap     1.901856  
     133Ap     1.917703    64App    1.930968   134Ap     1.974550  
      65App    1.981061   135Ap     2.005989    66App    2.018970  
     136Ap     2.046500   137Ap     2.074941   138Ap     2.097388  
     139Ap     2.112689    67App    2.113508   140Ap     2.121693  
     141Ap     2.172188   142Ap     2.206111   143Ap     2.258966  
      68App    2.291741   144Ap     2.388354   145Ap     2.460308  
     146Ap     2.520292   147Ap     2.542487   148Ap     2.597099  
     149Ap     2.663450    69App    2.691271    70App    2.740886  
     150Ap     2.763569    71App    2.815196   151Ap     2.890931  
     152Ap     2.924700   153Ap     2.963677    72App    2.993662  
     154Ap     3.034910   155Ap     3.053867   156Ap     3.095696  
      73App    3.098603   157Ap     3.101913    74App    3.129153  
     158Ap     3.163332   159Ap     3.178115    75App    3.199251  
     160Ap     3.204639    76App    3.249785    77App    3.269841  
     161Ap     3.288681    78App    3.316502   162Ap     3.327687  
     163Ap     3.380163   164Ap     3.403814    79App    3.408013  
     165Ap     3.415171    80App    3.416945    81App    3.429424  
     166Ap     3.437782    82App    3.456862   167Ap     3.460942  
     168Ap     3.491817    83App    3.494695   169Ap     3.546753  
     170Ap     3.550892   171Ap     3.590705    84App    3.591527  
      85App    3.618266   172Ap     3.620218    86App    3.621783  
      87App    3.631074   173Ap     3.642501    88App    3.662855  
     174Ap     3.665005   175Ap     3.674921   176Ap     3.700695  
     177Ap     3.711411    89App    3.733757    90App    3.747678  
     178Ap     3.755270    91App    3.772063   179Ap     3.778014  
     180Ap     3.814657   181Ap     3.850067    92App    3.865106  
     182Ap     3.904438   183Ap     3.943630    93App    3.947907  
     184Ap     3.991419    94App    4.026062   185Ap     4.050875  
     186Ap     4.069956    95App    4.085096    96App    4.138660  
     187Ap     4.173392    97App    4.174316   188Ap     4.184805  
     189Ap     4.229609    98App    4.255496   190Ap     4.263988  
      99App    4.297424   100App    4.325478   191Ap     4.334443  
     192Ap     4.347539   101App    4.349286   102App    4.379764  
     193Ap     4.379791   103App    4.418119   194Ap     4.418629  
     195Ap     4.470851   104App    4.478154   196Ap     4.480754  
     105App    4.509768   197Ap     4.552393   198Ap     4.556785  
     106App    4.565762   199Ap     4.603712   200Ap     4.631305  
     201Ap     4.669032   202Ap     4.697027   203Ap     4.716393  
     204Ap     4.732554   205Ap     4.758245   107App    4.782009  
     206Ap     4.855573   207Ap     4.942675   208Ap     5.010366  
     209Ap     5.037637   210Ap     5.056674   211Ap     5.086012  
     108App    5.098113   109App    5.123020   212Ap     5.127071  
     110App    5.137918   213Ap     5.153697   214Ap     5.165573  
     111App    5.171322   112App    5.227963   113App    5.268402  
     215Ap     5.282988   114App    5.320311   216Ap     5.379445  
     115App    5.387450   217Ap     5.390220   218Ap     5.478125  
     219Ap     5.502901   116App    5.521762   117App    5.528994  
     220Ap     5.581004   221Ap     5.625835   118App    5.644210  
     119App    5.678264   222Ap     5.684184   223Ap     5.693237  
     120App    5.734950   224Ap     5.749008   225Ap     5.805357  
     121App    5.875229   226Ap     5.902997   122App    5.928994  
     227Ap     5.951106   123App    5.962662   124App    5.994771  
     228Ap     6.001874   229Ap     6.082822   230Ap     6.126192  
     125App    6.153191   231Ap     6.173908   126App    6.216361  
     232Ap     6.231614   233Ap     6.278414   234Ap     6.310774  
     235Ap     6.462546   236Ap     6.574844   237Ap     6.736484  
     238Ap     6.869395   239Ap     6.969469   240Ap     7.129634  
     241Ap     7.186444   242Ap     7.260811   243Ap     7.326647  
     244Ap     7.454847   245Ap    24.550888   246Ap    24.846180  
     247Ap    34.155725   248Ap    34.226280   249Ap    34.674777  
     127App   35.369691   250Ap    35.389961   251Ap    35.551931  
     252Ap    43.834313   253Ap   118.876303  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53761717343332

   => Energetics <=

    Nuclear Repulsion Energy =            309.9440419751362583
    One-Electron Energy =               -1464.0176571603246884
    Two-Electron Energy =                 613.5359980117550549
    Total Energy =                       -540.5376171734333184



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:   200.0413      Y:    90.4632      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -206.5456      Y:   -92.9204      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.5044      Y:    -2.4573      Z:     0.0000     Total:     6.9531

  Dipole Moment: [D]
     X:   -16.5325      Y:    -6.2457      Z:     0.0000     Total:    17.6729


*** tstop() called on g5 at Tue Mar 12 15:40:22 2019
Module time:
	user time   =      65.25 seconds =       1.09 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    1606.36 seconds =      26.77 minutes
	system time =      26.57 seconds =       0.44 minutes
	total time  =        592 seconds =       9.87 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:40:22 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5376171734333184 [Eh]
	 Singles Energy            =      -0.0000000000000546 [Eh]
	 Same-Spin Energy          =      -0.4559409609939269 [Eh]
	 Opposite-Spin Energy      =      -1.1935252091691289 [Eh]
	 Correlation Energy        =      -1.6494661701631104 [Eh]
	 Total Energy              =    -542.1870833435964414 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1519803203313090 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4322302510029545 [Eh]
	 SCS Correlation Energy    =      -1.5842105713343182 [Eh]
	 SCS Total Energy          =    -542.1218277447676428 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:40:27 2019
Module time:
	user time   =      16.18 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1622.55 seconds =      27.04 minutes
	system time =      27.14 seconds =       0.45 minutes
	total time  =        597 seconds =       9.95 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18708334359644)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048244827711        0.000000000000        0.000000000000
        2     -542.187083343596      -87.122487684112      -87.122487684112

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  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   -87.122488
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 g5
*** at Tue Mar 12 15:40:27 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7728489342E-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:   -30.97044422461255   -3.09704e+01   2.53806e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -166.31882717640946   -1.35348e+02   2.72291e-01 
   @DF-RHF iter   2:  -290.09391704123630   -1.23775e+02   1.54596e-01 DIIS
   @DF-RHF iter   3:  -295.22289413752037   -5.12898e+00   3.22076e-02 DIIS
   @DF-RHF iter   4:  -296.67887236424991   -1.45598e+00   7.86068e-03 DIIS
   @DF-RHF iter   5:  -296.72392996171470   -4.50576e-02   1.44510e-03 DIIS
   @DF-RHF iter   6:  -296.72649113598362   -2.56117e-03   1.62832e-04 DIIS
   @DF-RHF iter   7:  -296.72655945610342   -6.83201e-05   2.58164e-05 DIIS
   @DF-RHF iter   8:  -296.72656339979608   -3.94369e-06   5.91738e-06 DIIS
   @DF-RHF iter   9:  -296.72656354008075   -1.40285e-07   8.28562e-07 DIIS
   @DF-RHF iter  10:  -296.72656354348237   -3.40162e-09   2.70795e-07 DIIS
   @DF-RHF iter  11:  -296.72656354372265   -2.40277e-10   2.52074e-08 DIIS
   @DF-RHF iter  12:  -296.72656354372594   -3.29692e-12   3.62093e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437240     2Ap    -5.285757     3Ap    -5.285577  
       1App   -5.285504     4Ap    -1.979294     5Ap    -1.979253  
       2App   -1.979188     3App   -1.978991     6Ap    -1.978984  
       7Ap    -0.583972     4App   -0.105529     8Ap    -0.105368  
       9Ap    -0.104536  

    Virtual:                                                              

      10Ap     0.179345    11Ap     0.230602    12Ap     0.278213  
       5App    0.319685    13Ap     0.321813    14Ap     0.337654  
      15Ap     0.408199    16Ap     0.427126    17Ap     0.454500  
       6App    0.497140    18Ap     0.504640    19Ap     0.577017  
      20Ap     0.601784     7App    0.613474    21Ap     0.633221  
      22Ap     0.692891    23Ap     0.702629     8App    0.717068  
      24Ap     0.762730     9App    0.799652    25Ap     0.804442  
      10App    0.826125    26Ap     0.831621    27Ap     0.859072  
      28Ap     0.867464    29Ap     0.881978    11App    0.889575  
      12App    0.890035    30Ap     0.890639    31Ap     0.916378  
      13App    0.961247    32Ap     1.015753    33Ap     1.022916  
      34Ap     1.105658    35Ap     1.145420    36Ap     1.204393  
      37Ap     1.264159    38Ap     1.334201    39Ap     1.378059  
      14App    1.609241    40Ap     1.677961    41Ap     1.748629  
      42Ap     1.809259    43Ap     1.851160    44Ap     1.873803  
      45Ap     1.905506    46Ap     1.954808    15App    2.033296  
      47Ap     2.046128    16App    2.121876    48Ap     2.166500  
      17App    2.190664    49Ap     2.197264    18App    2.237653  
      50Ap     2.266207    19App    2.269859    20App    2.334278  
      51Ap     2.341808    21App    2.382133    52Ap     2.385867  
      53Ap     2.418817    54Ap     2.464407    55Ap     2.481058  
      22App    2.494098    56Ap     2.533747    23App    2.557683  
      57Ap     2.682181    58Ap     2.731746    59Ap     2.764220  
      24App    2.789649    60Ap     2.805578    25App    2.944197  
      61Ap     2.956700    26App    2.963292    62Ap     3.040865  
      63Ap     3.071362    64Ap     3.169580    27App    3.213764  
      65Ap     3.251745    66Ap     3.269482    67Ap     3.313075  
      68Ap     3.359941    69Ap     3.449481    70Ap     3.525776  
      28App    3.538126    71Ap     3.599426    72Ap     3.684800  
      73Ap     3.979099    29App    4.008535    30App    4.046725  
      31App    4.102809    32App    4.142380    33App    4.163231  
      34App    4.227137    35App    4.321570    74Ap     4.349978  
      75Ap     4.406873    76Ap     4.450249    36App    4.450958  
      37App    4.477423    77Ap     4.542047    78Ap     4.703545  
      79Ap     4.863241    80Ap     4.971085    81Ap     5.077547  
      82Ap     5.131276    38App    5.258593    83Ap     5.290468  
      84Ap     5.504093    85Ap     5.929891    86Ap     6.265347  
      87Ap     6.315519    88Ap     6.398162    89Ap     6.440003  
      39App   19.427948    90Ap    19.457852    91Ap    19.537324  
      92Ap    19.580286    93Ap    19.757213    94Ap    26.780329  
      95Ap    26.908630    96Ap    27.024516    97Ap    56.727140  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72656354372594

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2747406601000648
    Two-Electron Energy =                 228.5481771163741200
    Total Energy =                       -296.7265635437259448


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4058521895E-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:  -296.73103832833277   -2.96731e+02   1.18422e-03 
   @DF-RHF iter   1:  -296.74240409769197   -1.13658e-02   1.58755e-04 
   @DF-RHF iter   2:  -296.74343558511941   -1.03149e-03   4.97760e-05 DIIS
   @DF-RHF iter   3:  -296.74357541416197   -1.39829e-04   1.33691e-05 DIIS
   @DF-RHF iter   4:  -296.74357966167247   -4.24751e-06   4.42403e-06 DIIS
   @DF-RHF iter   5:  -296.74358029631838   -6.34646e-07   9.62391e-07 DIIS
   @DF-RHF iter   6:  -296.74358033582837   -3.95100e-08   4.71042e-07 DIIS
   @DF-RHF iter   7:  -296.74358034409943   -8.27106e-09   5.92874e-08 DIIS
   @DF-RHF iter   8:  -296.74358034433999   -2.40561e-10   1.00306e-08 DIIS
   @DF-RHF iter   9:  -296.74358034434266   -2.67164e-12   2.49562e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464603     2Ap    -5.312788     1App   -5.312787  
       3Ap    -5.312786     4Ap    -2.006688     5Ap    -2.006687  
       2App   -2.006686     6Ap    -2.006681     3App   -2.006680  
       7Ap    -0.607678     4App   -0.126079     8Ap    -0.126058  
       9Ap    -0.126033  

    Virtual:                                                              

      10Ap     0.123155    11Ap     0.152005    12Ap     0.180234  
       5App    0.182895    13Ap     0.186749    14Ap     0.191054  
       6App    0.211530    15Ap     0.211847    16Ap     0.233011  
      17Ap     0.246345    18Ap     0.263198     7App    0.271591  
      19Ap     0.282567     8App    0.293696    20Ap     0.299483  
      21Ap     0.314319    22Ap     0.320522     9App    0.331351  
      23Ap     0.331625    10App    0.340122    24Ap     0.346518  
      11App    0.356663    25Ap     0.362658    26Ap     0.374341  
      12App    0.377436    27Ap     0.384867    28Ap     0.391857  
      29Ap     0.400318    30Ap     0.408478    13App    0.428029  
      31Ap     0.430871    14App    0.432093    32Ap     0.433469  
      15App    0.440972    33Ap     0.459179    34Ap     0.468680  
      35Ap     0.478747    16App    0.488805    17App    0.490933  
      36Ap     0.493058    37Ap     0.495637    38Ap     0.507119  
      39Ap     0.538289    18App    0.538861    19App    0.547790  
      40Ap     0.549449    41Ap     0.560741    20App    0.566017  
      42Ap     0.572144    43Ap     0.583905    44Ap     0.596013  
      21App    0.599859    45Ap     0.604650    22App    0.611676  
      46Ap     0.618626    47Ap     0.626279    48Ap     0.653610  
      23App    0.658607    49Ap     0.665453    50Ap     0.669164  
      51Ap     0.683004    52Ap     0.688311    24App    0.688461  
      53Ap     0.700749    25App    0.718089    26App    0.721915  
      54Ap     0.729917    27App    0.732356    55Ap     0.735320  
      56Ap     0.758041    28App    0.765005    57Ap     0.767076  
      29App    0.773960    58Ap     0.784550    59Ap     0.804892  
      30App    0.817914    60Ap     0.820210    31App    0.825330  
      61Ap     0.829028    62Ap     0.840043    63Ap     0.858159  
      64Ap     0.860701    65Ap     0.872486    32App    0.895461  
      66Ap     0.897580    67Ap     0.908727    68Ap     0.919395  
      33App    0.928271    69Ap     0.983040    70Ap     0.994736  
      34App    0.998731    35App    1.015413    71Ap     1.029785  
      72Ap     1.042174    73Ap     1.060382    74Ap     1.080081  
      75Ap     1.131110    76Ap     1.132782    36App    1.139753  
      77Ap     1.158474    78Ap     1.213220    79Ap     1.257816  
      80Ap     1.285610    81Ap     1.338169    37App    1.339455  
      82Ap     1.371366    83Ap     1.379670    38App    1.386374  
      84Ap     1.389786    39App    1.390475    40App    1.399069  
      85Ap     1.415480    41App    1.416306    86Ap     1.425460  
      42App    1.438781    87Ap     1.450435    88Ap     1.455220  
      89Ap     1.463512    43App    1.474721    90Ap     1.491651  
      44App    1.503928    91Ap     1.511133    45App    1.518315  
      92Ap     1.532804    46App    1.548628    93Ap     1.559023  
      94Ap     1.577859    95Ap     1.599094    96Ap     1.603202  
      47App    1.617389    97Ap     1.623711    48App    1.633329  
      98Ap     1.651013    49App    1.666652    99Ap     1.666795  
     100Ap     1.678253   101Ap     1.697369    50App    1.703930  
      51App    1.713040   102Ap     1.717980   103Ap     1.728918  
      52App    1.735008   104Ap     1.744519   105Ap     1.767668  
      53App    1.770122   106Ap     1.798528   107Ap     1.811863  
      54App    1.820677   108Ap     1.836027   109Ap     1.861292  
     110Ap     1.870678   111Ap     1.902063    55App    1.913241  
     112Ap     1.918770   113Ap     1.930130   114Ap     1.946029  
      56App    1.970523   115Ap     1.987950    57App    2.031010  
      58App    2.039356   116Ap     2.040152   117Ap     2.053906  
      59App    2.065167   118Ap     2.092244   119Ap     2.112894  
     120Ap     2.160465   121Ap     2.165529    60App    2.175206  
     122Ap     2.236301   123Ap     2.247947    61App    2.250915  
      62App    2.297819   124Ap     2.306809   125Ap     2.400362  
     126Ap     2.478178    63App    2.479916    64App    2.509902  
     127Ap     2.517472   128Ap     2.560221   129Ap     2.581909  
     130Ap     2.611619   131Ap     2.627518    65App    2.705119  
     132Ap     2.716815    66App    2.783045   133Ap     2.827164  
     134Ap     2.898619   135Ap     2.988294   136Ap     3.010645  
     137Ap     3.159278   138Ap     3.213855   139Ap     3.219997  
     140Ap     3.342105   141Ap     3.375243   142Ap     3.578209  
     143Ap     3.616036    67App    3.721358    68App    3.749421  
     144Ap     3.749958    69App    3.752681   145Ap     3.759258  
      70App    3.772832   146Ap     3.779333   147Ap     3.798610  
      71App    3.801311    72App    3.847291   148Ap     3.870133  
      73App    3.928548   149Ap     3.934555    74App    3.952801  
      75App    3.959412   150Ap     4.007621    76App    4.008416  
     151Ap     4.032998    77App    4.039655    78App    4.116967  
      79App    4.119344   152Ap     4.145221   153Ap     4.153536  
     154Ap     4.176355   155Ap     4.236577   156Ap     4.266790  
      80App    4.274758   157Ap     4.305782   158Ap     4.324835  
      81App    4.343739   159Ap     4.344856    82App    4.424675  
     160Ap     4.425834    83App    4.462791   161Ap     4.480544  
      84App    4.493754   162Ap     4.502852   163Ap     4.547824  
      85App    4.579678   164Ap     4.604067   165Ap     4.655109  
      86App    4.685786   166Ap     4.693650    87App    4.697372  
     167Ap     4.702147    88App    4.725941    89App    4.749091  
     168Ap     4.756994   169Ap     4.786383    90App    4.795584  
     170Ap     4.802270    91App    4.805330   171Ap     4.828747  
     172Ap     4.836624   173Ap     4.877337    92App    4.883280  
      93App    4.889537   174Ap     4.920641    94App    4.934087  
      95App    4.941259   175Ap     4.949708    96App    4.961845  
     176Ap     4.964572    97App    4.974041   177Ap     4.982194  
      98App    4.989524   178Ap     5.007614    99App    5.025215  
     179Ap     5.032097   180Ap     5.062336   181Ap     5.089326  
     100App    5.111228   182Ap     5.128468   101App    5.154236  
     183Ap     5.163170   184Ap     5.188106   185Ap     5.204022  
     102App    5.224077   186Ap     5.267459   187Ap     5.273272  
     188Ap     5.299730   103App    5.329969   189Ap     5.352214  
     190Ap     5.379636   191Ap     5.428099   192Ap     5.484981  
     193Ap     5.518895   104App    5.532097   194Ap     5.558299  
     195Ap     5.585744   196Ap     5.641517   197Ap     5.675281  
     198Ap     5.732532   199Ap     5.837269   200Ap     5.891347  
     201Ap     5.913825   202Ap     5.976657   203Ap     6.009998  
     105App    6.017992   106App    6.134635   204Ap     6.153288  
     205Ap     6.250765   206Ap     6.270194   107App    6.281916  
     108App    6.368936   207Ap     6.407533   109App    6.427287  
     110App    6.517049   111App    6.523957   208Ap     6.528072  
     112App    6.576041   209Ap     6.617788   113App    6.662371  
     210Ap     6.671324   114App    6.819439   211Ap     6.827738  
     212Ap     6.843773   115App    6.850947   213Ap     6.990683  
     214Ap     7.032236   116App    7.111099   215Ap     7.168902  
     216Ap     7.193932   117App    7.262938   118App    7.357787  
     217Ap     7.370869   119App    7.393839   120App    7.436501  
     121App    7.478906   122App    7.484398   218Ap     7.512821  
     123App    7.578492   124App    7.627826   219Ap     7.657759  
     220Ap     7.728684   125App    7.802871   221Ap     7.896417  
     126App    7.937963   222Ap     7.984416   223Ap     8.007122  
     224Ap     8.114465   225Ap     8.156353   226Ap     8.244441  
     227Ap     8.392025   228Ap     8.440462   229Ap     8.757060  
     230Ap     8.776726   231Ap     8.897452   232Ap     8.918782  
     233Ap     9.013894   234Ap     9.483170   235Ap     9.535569  
     236Ap     9.574030   237Ap     9.646098   238Ap     9.882010  
     239Ap     9.898728   240Ap    11.524889   241Ap    11.726165  
     242Ap    14.997873   243Ap    15.061572   244Ap    15.415509  
     127App   35.500770   245Ap    35.518500   246Ap    35.658672  
     247Ap    43.935405   248Ap    67.433684   249Ap    67.606626  
     250Ap    94.757221   251Ap    94.842816   252Ap    95.309104  
     253Ap   119.000290  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358034434266

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426912480123974
    Two-Electron Energy =                 227.8991109036697083
    Total Energy =                       -296.7435803443427176



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:   204.7575      Y:    90.7395      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -212.9490      Y:   -94.3699      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.1915      Y:    -3.6304      Z:     0.0000     Total:     8.9599

  Dipole Moment: [D]
     X:   -20.8206      Y:    -9.2276      Z:     0.0000     Total:    22.7738


*** tstop() called on g5 at Tue Mar 12 15:40:48 2019
Module time:
	user time   =      57.01 seconds =       0.95 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    1680.30 seconds =      28.00 minutes
	system time =      27.78 seconds =       0.46 minutes
	total time  =        618 seconds =      10.30 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:40:48 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435803443426607 [Eh]
	 Singles Energy            =      -0.0000000000000079 [Eh]
	 Same-Spin Energy          =      -0.2122547720777886 [Eh]
	 Opposite-Spin Energy      =      -0.3820193156188469 [Eh]
	 Correlation Energy        =      -0.5942740876966434 [Eh]
	 Total Energy              =    -297.3378544320393075 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707515906925962 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4584231787426162 [Eh]
	 SCS Correlation Energy    =      -0.5291747694352203 [Eh]
	 SCS Total Energy          =    -297.2727551137778619 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:40:52 2019
Module time:
	user time   =      11.80 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1692.10 seconds =      28.20 minutes
	system time =      28.15 seconds =       0.47 minutes
	total time  =        622 seconds =      10.37 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33785443203931)

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


*** tstart() called on g5
*** at Tue Mar 12 15:40:52 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7728489342E-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:  -241.09091258868321   -2.41091e+02   8.32586e-02 
   @DF-RHF iter   1:  -243.22971737774327   -2.13880e+00   1.04923e-02 
   @DF-RHF iter   2:  -243.36118801709560   -1.31471e-01   4.27465e-03 DIIS
   @DF-RHF iter   3:  -243.38509405016686   -2.39060e-02   1.01870e-03 DIIS
   @DF-RHF iter   4:  -243.38736245225519   -2.26840e-03   2.56577e-04 DIIS
   @DF-RHF iter   5:  -243.38751261985010   -1.50168e-04   9.22342e-05 DIIS
   @DF-RHF iter   6:  -243.38753760325085   -2.49834e-05   2.14164e-05 DIIS
   @DF-RHF iter   7:  -243.38753885478837   -1.25154e-06   5.96292e-06 DIIS
   @DF-RHF iter   8:  -243.38753894353496   -8.87466e-08   1.58687e-06 DIIS
   @DF-RHF iter   9:  -243.38753895019246   -6.65750e-09   4.40229e-07 DIIS
   @DF-RHF iter  10:  -243.38753895077610   -5.83640e-10   1.54834e-07 DIIS
   @DF-RHF iter  11:  -243.38753895084216   -6.60521e-11   4.29401e-08 DIIS
   @DF-RHF iter  12:  -243.38753895084903   -6.87805e-12   1.71472e-08 DIIS
   @DF-RHF iter  13:  -243.38753895085026   -1.22213e-12   5.75573e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793845     2Ap   -15.792138     3Ap   -15.792078  
       4Ap   -11.601094     5Ap   -11.447502     6Ap    -1.525456  
       7Ap    -1.389838     8Ap    -1.375723     9Ap    -1.136078  
      10Ap    -1.037869    11Ap    -0.979954    12Ap    -0.940652  
      13Ap    -0.865168    14Ap    -0.861598     1App   -0.827964  
      15Ap    -0.801283     2App   -0.746787    16Ap    -0.727894  
       3App   -0.623837     4App   -0.594409  

    Virtual:                                                              

      17Ap    -0.029104     5App    0.006672    18Ap     0.009981  
      19Ap     0.026843    20Ap     0.042196    21Ap     0.074848  
      22Ap     0.098871    23Ap     0.110106     6App    0.116492  
      24Ap     0.120875     7App    0.140674    25Ap     0.153233  
      26Ap     0.198337    27Ap     0.215304    28Ap     0.277255  
      29Ap     0.316390    30Ap     0.332790    31Ap     0.370739  
       8App    0.470428    32Ap     0.497222    33Ap     0.520989  
       9App    0.533909    34Ap     0.545665    35Ap     0.566575  
      36Ap     0.578103    37Ap     0.697116    38Ap     0.701258  
      10App    0.723503    39Ap     0.724571    40Ap     0.743282  
      41Ap     0.778030    42Ap     0.816701    11App    0.817392  
      12App    0.838989    43Ap     0.856644    44Ap     0.890833  
      45Ap     0.893637    46Ap     0.920561    13App    0.925908  
      47Ap     0.941078    14App    0.951389    48Ap     0.955073  
      15App    0.955959    49Ap     0.979240    50Ap     1.055846  
      16App    1.058607    51Ap     1.089530    52Ap     1.101496  
      53Ap     1.124655    54Ap     1.192295    17App    1.219714  
      55Ap     1.242993    18App    1.290071    19App    1.301084  
      56Ap     1.303096    20App    1.378238    21App    1.398377  
      57Ap     1.406920    58Ap     1.436395    59Ap     1.518179  
      22App    1.618352    23App    1.666597    60Ap     1.745489  
      61Ap     1.797470    24App    1.849597    62Ap     1.883182  
      25App    1.891362    63Ap     1.931513    26App    1.940013  
      64Ap     1.953036    65Ap     1.978271    66Ap     2.008304  
      67Ap     2.025779    27App    2.066028    68Ap     2.099565  
      69Ap     2.106740    70Ap     2.165163    71Ap     2.271789  
      72Ap     2.333753    73Ap     2.421926    28App    2.423635  
      74Ap     2.431897    75Ap     2.508787    76Ap     2.566314  
      29App    2.595436    77Ap     2.638917    30App    2.653094  
      31App    2.686646    32App    2.778291    78Ap     2.802883  
      33App    2.927719    34App    2.972922    79Ap     3.069186  
      35App    3.115654    80Ap     3.138900    81Ap     3.166227  
      82Ap     3.183390    83Ap     3.266266    84Ap     3.346827  
      85Ap     3.401346    86Ap     3.423304    87Ap     3.809523  
      88Ap     3.875492    36App    7.704750    89Ap     7.717566  
      90Ap     7.763152    91Ap     9.183792    37App   10.134632  
      92Ap    10.135465    38App   10.135510    93Ap    10.142522  
      94Ap    10.233744    39App   53.921447    95Ap    53.976027  
      96Ap    54.188619    97Ap   128.444335  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38753895085026

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388120716478170
    Two-Electron Energy =                 266.1082412364701781
    Total Energy =                       -243.3875389508502849


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4058521895E-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:  -243.52190268294038   -2.43522e+02   1.33769e-02 
   @DF-RHF iter   1:  -243.66291064103157   -1.41008e-01   4.22698e-04 
   @DF-RHF iter   2:  -243.66384323105564   -9.32590e-04   7.48184e-05 DIIS
   @DF-RHF iter   3:  -243.66390655328220   -6.33222e-05   2.75588e-05 DIIS
   @DF-RHF iter   4:  -243.66391597745547   -9.42417e-06   7.06282e-06 DIIS
   @DF-RHF iter   5:  -243.66391692874490   -9.51289e-07   1.82175e-06 DIIS
   @DF-RHF iter   6:  -243.66391697993464   -5.11897e-08   6.77513e-07 DIIS
   @DF-RHF iter   7:  -243.66391698858908   -8.65444e-09   1.35858e-07 DIIS
   @DF-RHF iter   8:  -243.66391698893261   -3.43533e-10   5.51813e-08 DIIS
   @DF-RHF iter   9:  -243.66391698899014   -5.75255e-11   1.33342e-08 DIIS
   @DF-RHF iter  10:  -243.66391698899579   -5.65592e-12   5.25012e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787258  
       4Ap   -11.595730     5Ap   -11.440120     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745550    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084382    18Ap    -0.060082    19Ap    -0.056465  
       5App   -0.047002    20Ap    -0.034181    21Ap    -0.029567  
      22Ap    -0.010576     6App   -0.009816    23Ap    -0.006569  
      24Ap     0.009224     7App    0.018908    25Ap     0.032691  
      26Ap     0.043857     8App    0.046930    27Ap     0.054841  
       9App    0.063156    28Ap     0.066787    10App    0.072645  
      29Ap     0.076227    30Ap     0.087132    11App    0.090077  
      31Ap     0.098279    12App    0.113769    32Ap     0.118812  
      33Ap     0.122358    13App    0.126447    34Ap     0.130715  
      35Ap     0.134598    14App    0.144543    36Ap     0.154720  
      37Ap     0.161570    38Ap     0.171943    39Ap     0.176733  
      15App    0.182877    40Ap     0.189167    16App    0.190728  
      17App    0.202001    41Ap     0.203272    42Ap     0.210330  
      43Ap     0.217599    44Ap     0.228601    18App    0.236285  
      45Ap     0.238087    46Ap     0.246363    19App    0.259598  
      47Ap     0.264250    48Ap     0.273756    49Ap     0.278641  
      50Ap     0.296312    20App    0.297118    51Ap     0.300617  
      21App    0.315446    52Ap     0.316143    22App    0.330570  
      53Ap     0.330754    23App    0.343850    54Ap     0.348268  
      55Ap     0.358797    56Ap     0.369945    57Ap     0.374088  
      24App    0.387200    58Ap     0.403256    59Ap     0.411763  
      60Ap     0.420564    25App    0.423148    61Ap     0.425259  
      62Ap     0.429524    63Ap     0.436804    26App    0.441792  
      64Ap     0.455772    65Ap     0.461244    27App    0.479446  
      66Ap     0.480924    67Ap     0.509763    68Ap     0.526215  
      69Ap     0.533749    28App    0.537937    29App    0.541456  
      30App    0.557328    70Ap     0.563037    71Ap     0.578496  
      31App    0.585143    72Ap     0.591438    32App    0.595291  
      33App    0.607794    73Ap     0.615834    74Ap     0.627825  
      34App    0.629240    75Ap     0.643872    76Ap     0.658276  
      77Ap     0.671354    35App    0.674282    78Ap     0.696645  
      79Ap     0.703453    36App    0.738771    80Ap     0.742514  
      81Ap     0.752298    82Ap     0.756736    83Ap     0.768609  
      84Ap     0.770272    37App    0.774065    85Ap     0.794834  
      38App    0.795238    86Ap     0.824802    87Ap     0.839988  
      88Ap     0.871953    89Ap     0.888313    90Ap     0.920083  
      39App    0.928412    91Ap     0.958064    92Ap     0.963047  
      40App    0.964911    93Ap     0.982610    41App    0.986494  
      94Ap     1.009982    95Ap     1.023424    96Ap     1.029176  
      97Ap     1.052358    42App    1.056382    43App    1.065628  
      98Ap     1.081054    44App    1.090154    45App    1.115122  
      99Ap     1.130083   100Ap     1.139730    46App    1.173771  
     101Ap     1.177250    47App    1.206388   102Ap     1.211683  
     103Ap     1.239112    48App    1.245185   104Ap     1.263898  
      49App    1.290870   105Ap     1.291954   106Ap     1.305850  
     107Ap     1.337158    50App    1.373204   108Ap     1.380391  
     109Ap     1.391984   110Ap     1.414915   111Ap     1.439885  
     112Ap     1.467344   113Ap     1.506273    51App    1.507248  
     114Ap     1.521196    52App    1.565714   115Ap     1.568848  
     116Ap     1.600312   117Ap     1.619028   118Ap     1.635381  
      53App    1.639774   119Ap     1.680663    54App    1.686776  
      55App    1.715800   120Ap     1.731911    56App    1.836772  
     121Ap     1.841514    57App    1.848972    58App    1.851298  
     122Ap     1.851586    59App    1.856963   123Ap     1.868390  
     124Ap     1.885622    60App    1.893192    61App    1.915612  
     125Ap     1.925181   126Ap     1.934752   127Ap     1.946713  
     128Ap     1.948552   129Ap     1.967911    62App    1.981163  
     130Ap     1.997316   131Ap     2.008080   132Ap     2.048146  
     133Ap     2.077052   134Ap     2.131339    63App    2.174088  
      64App    2.184906   135Ap     2.198129    65App    2.204861  
     136Ap     2.253824   137Ap     2.280734   138Ap     2.319145  
     139Ap     2.360778   140Ap     2.407622   141Ap     2.413571  
     142Ap     2.474769   143Ap     2.535939    66App    2.561448  
      67App    2.607340   144Ap     2.647436    68App    2.691373  
     145Ap     2.775971   146Ap     2.804468   147Ap     2.841410  
      69App    2.884446   148Ap     2.912350   149Ap     2.942295  
     150Ap     2.967870   151Ap     2.980313    70App    2.992111  
      71App    3.007112   152Ap     3.042383   153Ap     3.049638  
      72App    3.067549   154Ap     3.072398    73App    3.139606  
      74App    3.158239   155Ap     3.166833    75App    3.186700  
     156Ap     3.208475   157Ap     3.253938   158Ap     3.279981  
      76App    3.281683   159Ap     3.284801    77App    3.296707  
      78App    3.299864   160Ap     3.323000    79App    3.326508  
     161Ap     3.344352    80App    3.359376   162Ap     3.373531  
     163Ap     3.422067   164Ap     3.446101   165Ap     3.465564  
      81App    3.486892    82App    3.525925   166Ap     3.554466  
     167Ap     3.576096    83App    3.591190   168Ap     3.593483  
      84App    3.631261   169Ap     3.641779    85App    3.658727  
     170Ap     3.670104   171Ap     3.704840    86App    3.735761  
     172Ap     3.749815   173Ap     3.804271    87App    3.823284  
     174Ap     3.877943    88App    3.903024   175Ap     3.932846  
      89App    3.934655   176Ap     3.945440    90App    4.020165  
     177Ap     4.036387    91App    4.042790   178Ap     4.055457  
     179Ap     4.100675    92App    4.124860   180Ap     4.136827  
      93App    4.180251   181Ap     4.201892    94App    4.206385  
      95App    4.217626   182Ap     4.232738   183Ap     4.236834  
      96App    4.239127   184Ap     4.262904    97App    4.289064  
     185Ap     4.298112   186Ap     4.329118    98App    4.348303  
     187Ap     4.360042    99App    4.388919   188Ap     4.429571  
     189Ap     4.437296   100App    4.455315   190Ap     4.474657  
     191Ap     4.509894   192Ap     4.536782   193Ap     4.567851  
     194Ap     4.588805   195Ap     4.606302   196Ap     4.634013  
     101App    4.671224   197Ap     4.720017   198Ap     4.830236  
     199Ap     4.879048   200Ap     4.919218   201Ap     4.945353  
     102App    4.978497   103App    4.981349   202Ap     4.988745  
     203Ap     4.997584   104App    5.016376   204Ap     5.030100  
     105App    5.044413   106App    5.083895   205Ap     5.133365  
     107App    5.143940   108App    5.202265   206Ap     5.252379  
     109App    5.271399   207Ap     5.274873   208Ap     5.338440  
     209Ap     5.387017   110App    5.395697   111App    5.401366  
     210Ap     5.459324   211Ap     5.501049   112App    5.515973  
     212Ap     5.557334   213Ap     5.567673   113App    5.571277  
     114App    5.611928   214Ap     5.634442   215Ap     5.678135  
     115App    5.745403   216Ap     5.781314   116App    5.796062  
     217Ap     5.821690   117App    5.851446   118App    5.866900  
     218Ap     5.887090   219Ap     5.944685   220Ap     5.989356  
     119App    6.012980   221Ap     6.040192   120App    6.085783  
     222Ap     6.109131   223Ap     6.151299   224Ap     6.179549  
     225Ap     6.324887   226Ap     6.442773   227Ap     6.601831  
     228Ap     6.741628   229Ap     6.831849   230Ap     6.982759  
     231Ap     7.053495   232Ap     7.136000   233Ap     7.176233  
     234Ap     7.320344   121App   10.014223   235Ap    10.036911  
     122App   10.069159   236Ap    10.069841   123App   10.070853  
     237Ap    10.080441   124App   10.085276   238Ap    10.099314  
     239Ap    10.108483   240Ap    10.259222   125App   12.548391  
     241Ap    12.559453   126App   12.569348   242Ap    12.620971  
     243Ap    12.655847   244Ap    17.088666   245Ap    24.419538  
     246Ap    24.738101   247Ap    34.030725   248Ap    34.084556  
     249Ap    34.541356   127App   84.004799   250Ap    84.025536  
     251Ap    84.186076   252Ap    88.308745   253Ap   289.047471  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391698899579

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987698181324731
    Two-Electron Energy =                 266.3918209448092966
    Total Energy =                       -243.6639169889958225



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:41:12 2019
Module time:
	user time   =      60.29 seconds =       1.00 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    1752.42 seconds =      29.21 minutes
	system time =      28.94 seconds =       0.48 minutes
	total time  =        642 seconds =      10.70 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:41:12 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639169889957941 [Eh]
	 Singles Energy            =      -0.0000000000001107 [Eh]
	 Same-Spin Energy          =      -0.2393041175797217 [Eh]
	 Opposite-Spin Energy      =      -0.8068235440395792 [Eh]
	 Correlation Energy        =      -1.0461276616194117 [Eh]
	 Total Energy              =    -244.7100446506152025 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797680391932406 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681882528474950 [Eh]
	 SCS Correlation Energy    =      -1.0479562920408463 [Eh]
	 SCS Total Energy          =    -244.7118732810366453 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:41:16 2019
Module time:
	user time   =      13.18 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1765.60 seconds =      29.43 minutes
	system time =      29.39 seconds =       0.49 minutes
	total time  =        646 seconds =      10.77 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71004465061520)

   ==> 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 g5
*** at Tue Mar 12 15:41:16 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =  307.529466668863392

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7728489342E-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:  -288.42119717027742   -2.88421e+02   2.58677e-01 
   @DF-RHF iter   1:  -428.53383583002534   -1.40113e+02   2.50920e-01 
   @DF-RHF iter   2:  -416.33447206094428    1.21994e+01   2.09429e-01 DIIS
   @DF-RHF iter   3:  -495.09146550623382   -7.87570e+01   1.36295e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.37789625773678    3.07136e+01   1.02785e-01 DIIS
   @DF-RHF iter   5:  -515.72905646076617   -5.13512e+01   8.45873e-02 DIIS
   @DF-RHF iter   6:  -529.56682389774926   -1.38378e+01   5.36706e-02 DIIS
   @DF-RHF iter   7:  -539.71962243926646   -1.01528e+01   1.82119e-02 DIIS
   @DF-RHF iter   8:  -540.20800661510589   -4.88384e-01   4.54548e-03 DIIS
   @DF-RHF iter   9:  -540.23891723568966   -3.09106e-02   1.49394e-03 DIIS
   @DF-RHF iter  10:  -540.24341833440917   -4.50110e-03   7.35776e-04 DIIS
   @DF-RHF iter  11:  -540.24478586042460   -1.36753e-03   2.46264e-04 DIIS
   @DF-RHF iter  12:  -540.24499017615972   -2.04316e-04   9.08975e-05 DIIS
   @DF-RHF iter  13:  -540.24501766946719   -2.74933e-05   3.13865e-05 DIIS
   @DF-RHF iter  14:  -540.24502102581675   -3.35635e-06   7.49078e-06 DIIS
   @DF-RHF iter  15:  -540.24502118403325   -1.58216e-07   2.36588e-06 DIIS
   @DF-RHF iter  16:  -540.24502120344334   -1.94101e-08   1.01815e-06 DIIS
   @DF-RHF iter  17:  -540.24502120676163   -3.31829e-09   2.88524e-07 DIIS
   @DF-RHF iter  18:  -540.24502120701550   -2.53863e-10   8.94455e-08 DIIS
   @DF-RHF iter  19:  -540.24502120705176   -3.62661e-11   2.37078e-08 DIIS
   @DF-RHF iter  20:  -540.24502120705313   -1.36424e-12   5.45866e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.679845     2Ap   -15.663317     3Ap   -15.642099  
       4Ap   -11.471827     5Ap   -11.343035     6Ap    -7.575546  
       7Ap    -5.425052     8Ap    -5.423568     1App   -5.423128  
       9Ap    -2.118759    10Ap    -2.118334     2App   -2.117873  
       3App   -2.116377    11Ap    -2.116350    12Ap    -1.398079  
      13Ap    -1.266179    14Ap    -1.242020    15Ap    -1.020764  
      16Ap    -0.914967    17Ap    -0.852254    18Ap    -0.810359  
      19Ap    -0.745804    20Ap    -0.732752    21Ap    -0.711171  
       4App   -0.708690    22Ap    -0.680784     5App   -0.632665  
      23Ap    -0.621109     6App   -0.500038     7App   -0.463661  
      24Ap    -0.249101    25Ap    -0.240499     8App   -0.238924  

    Virtual:                                                              

      26Ap     0.099208     9App    0.131480    27Ap     0.132153  
      28Ap     0.164691    29Ap     0.181504    30Ap     0.202738  
      10App    0.212017    31Ap     0.226470    32Ap     0.279363  
      33Ap     0.311513    34Ap     0.349774    35Ap     0.443329  
      36Ap     0.447129    37Ap     0.489385    38Ap     0.574243  
      11App    0.577446    39Ap     0.616261    40Ap     0.634286  
      12App    0.653620    41Ap     0.666477    42Ap     0.685189  
      13App    0.691454    43Ap     0.698818    44Ap     0.709368  
      45Ap     0.733340    46Ap     0.749044    14App    0.750389  
      15App    0.755508    47Ap     0.755781    48Ap     0.798965  
      49Ap     0.814842    16App    0.823994    50Ap     0.848808  
      51Ap     0.866775    52Ap     0.872416    53Ap     0.890885  
      17App    0.936277    54Ap     0.970824    18App    0.977860  
      55Ap     1.004942    56Ap     1.051656    19App    1.053062  
      57Ap     1.075104    58Ap     1.184351    59Ap     1.231511  
      60Ap     1.290651    61Ap     1.323928    20App    1.332568  
      21App    1.403676    62Ap     1.431412    22App    1.446570  
      23App    1.509220    24App    1.529684    63Ap     1.534241  
      64Ap     1.559249    65Ap     1.630355    25App    1.718363  
      26App    1.785127    66Ap     1.862571    67Ap     1.940045  
      27App    1.963167    68Ap     1.995240    28App    2.008118  
      69Ap     2.043359    29App    2.076341    70Ap     2.076491  
      71Ap     2.096783    72Ap     2.129906    73Ap     2.156700  
      30App    2.179956    74Ap     2.231687    75Ap     2.234850  
      76Ap     2.286188    77Ap     2.398501    78Ap     2.451129  
      31App    2.534048    79Ap     2.542004    80Ap     2.569991  
      81Ap     2.626990    82Ap     2.689804    32App    2.725929  
      83Ap     2.766021    33App    2.779518    34App    2.815864  
      35App    2.900387    84Ap     2.911595    36App    3.050028  
      37App    3.103243    85Ap     3.181127    38App    3.225395  
      86Ap     3.252407    87Ap     3.289506    88Ap     3.324021  
      89Ap     3.391277    90Ap     3.476123    91Ap     3.541800  
      92Ap     3.546706    93Ap     3.943309    94Ap     4.004185  
      39App   19.290702    95Ap    19.321572    96Ap    19.440330  
      97Ap    56.589070  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24502120705313

   => Energetics <=

    Nuclear Repulsion Energy =            307.5294666688633924
    One-Electron Energy =               -1459.0191176241496578
    Two-Electron Energy =                 611.2446297482332511
    Total Energy =                       -540.2450212070531279


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =  307.529466668863392

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4058521895E-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:  -540.38401774546116   -5.40384e+02   1.34349e-02 
   @DF-RHF iter   1:  -540.53429470341666   -1.50277e-01   4.45657e-04 
   @DF-RHF iter   2:  -540.53590025883693   -1.60556e-03   8.82392e-05 DIIS
   @DF-RHF iter   3:  -540.53604182734841   -1.41569e-04   3.60357e-05 DIIS
   @DF-RHF iter   4:  -540.53606212820455   -2.03009e-05   1.03507e-05 DIIS
   @DF-RHF iter   5:  -540.53606574911942   -3.62091e-06   3.29367e-06 DIIS
   @DF-RHF iter   6:  -540.53606602621323   -2.77094e-07   1.22199e-06 DIIS
   @DF-RHF iter   7:  -540.53606607920028   -5.29870e-08   2.53499e-07 DIIS
   @DF-RHF iter   8:  -540.53606608131201   -2.11173e-09   1.09460e-07 DIIS
   @DF-RHF iter   9:  -540.53606608160942   -2.97405e-10   2.72488e-08 DIIS
   @DF-RHF iter  10:  -540.53606608163398   -2.45564e-11   1.18916e-08 DIIS
   @DF-RHF iter  11:  -540.53606608163591   -1.93268e-12   2.92857e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.675014     2Ap   -15.661523     3Ap   -15.639280  
       4Ap   -11.467014     5Ap   -11.334891     6Ap    -7.594132  
       7Ap    -5.442761     8Ap    -5.442206     1App   -5.442001  
       9Ap    -2.136811    10Ap    -2.136620     2App   -2.136370  
       3App   -2.135728    11Ap    -2.135715    12Ap    -1.408340  
      13Ap    -1.277332    14Ap    -1.254046    15Ap    -1.027731  
      16Ap    -0.919128    17Ap    -0.850282    18Ap    -0.808207  
      19Ap    -0.744060    20Ap    -0.742647    21Ap    -0.715317  
       4App   -0.707196    22Ap    -0.677026     5App   -0.630616  
      23Ap    -0.619577     6App   -0.498444     7App   -0.462996  
      24Ap    -0.264251    25Ap    -0.255423     8App   -0.253825  

    Virtual:                                                              

      26Ap     0.018875    27Ap     0.044011    28Ap     0.066752  
      29Ap     0.084580     9App    0.087144    30Ap     0.088672  
      31Ap     0.103605    10App    0.106001    11App    0.112183  
      32Ap     0.118652    33Ap     0.121348    34Ap     0.149335  
      12App    0.156773    35Ap     0.160895    36Ap     0.168426  
      13App    0.172722    14App    0.202634    37Ap     0.202935  
      38Ap     0.207344    15App    0.212109    39Ap     0.214734  
      40Ap     0.230618    16App    0.237434    41Ap     0.246702  
      42Ap     0.248535    17App    0.252361    43Ap     0.259904  
      44Ap     0.270932    45Ap     0.280751    18App    0.283595  
      46Ap     0.284123    47Ap     0.299802    48Ap     0.307356  
      19App    0.311202    20App    0.316911    49Ap     0.319103  
      50Ap     0.326063    51Ap     0.332445    21App    0.340773  
      52Ap     0.345777    53Ap     0.357600    22App    0.361356  
      54Ap     0.372769    55Ap     0.377018    56Ap     0.390292  
      23App    0.402965    57Ap     0.408507    58Ap     0.418312  
      24App    0.418806    25App    0.429932    59Ap     0.431343  
      60Ap     0.435851    26App    0.453795    61Ap     0.456886  
      62Ap     0.460048    27App    0.463382    63Ap     0.481501  
      64Ap     0.488677    28App    0.493886    65Ap     0.500704  
      66Ap     0.515821    67Ap     0.525147    68Ap     0.532333  
      29App    0.534337    69Ap     0.537536    70Ap     0.545555  
      30App    0.555536    71Ap     0.559335    72Ap     0.571303  
      73Ap     0.574203    31App    0.582845    74Ap     0.593231  
      32App    0.597967    75Ap     0.615213    76Ap     0.633595  
      33App    0.635155    77Ap     0.643047    34App    0.646741  
      78Ap     0.665204    35App    0.672056    79Ap     0.678460  
      80Ap     0.687068    81Ap     0.692352    36App    0.707551  
      82Ap     0.723674    37App    0.733693    83Ap     0.745940  
      38App    0.789766    84Ap     0.794347    85Ap     0.805528  
      86Ap     0.828550    39App    0.844027    87Ap     0.848617  
      88Ap     0.868971    89Ap     0.871262    90Ap     0.881699  
      40App    0.894610    91Ap     0.909973    41App    0.913036  
      92Ap     0.938349    93Ap     0.960492    94Ap     0.984909  
      95Ap     1.015990    42App    1.039449    96Ap     1.041041  
      97Ap     1.054063    98Ap     1.073318    43App    1.077129  
      99Ap     1.090652   100Ap     1.105087    44App    1.113123  
     101Ap     1.138181   102Ap     1.150872   103Ap     1.162366  
      45App    1.169913    46App    1.181321   104Ap     1.193240  
     105Ap     1.203044    47App    1.204883   106Ap     1.224181  
      48App    1.233040   107Ap     1.250111    49App    1.258736  
      50App    1.261223   108Ap     1.261458   109Ap     1.274364  
     110Ap     1.291675    51App    1.291857   111Ap     1.309878  
      52App    1.322068   112Ap     1.324252    53App    1.330154  
     113Ap     1.346562    54App    1.366902    55App    1.405333  
     114Ap     1.408233   115Ap     1.416955   116Ap     1.443979  
     117Ap     1.479052    56App    1.491587   118Ap     1.494292  
     119Ap     1.499406   120Ap     1.535237   121Ap     1.557414  
      57App    1.577780   122Ap     1.594310   123Ap     1.608894  
     124Ap     1.625813    58App    1.629024   125Ap     1.652286  
      59App    1.688217   126Ap     1.696959   127Ap     1.714780  
     128Ap     1.732222   129Ap     1.742298    60App    1.748895  
     130Ap     1.797678    61App    1.815277    62App    1.835423  
     131Ap     1.837950   132Ap     1.867908    63App    1.903919  
     133Ap     1.917888    64App    1.928495   134Ap     1.969479  
      65App    1.977830   135Ap     2.002145    66App    2.015728  
     136Ap     2.044162   137Ap     2.069047   138Ap     2.087815  
     139Ap     2.109373    67App    2.109789   140Ap     2.118919  
     141Ap     2.167054   142Ap     2.195768   143Ap     2.252130  
      68App    2.289439   144Ap     2.385398   145Ap     2.455279  
     146Ap     2.516979   147Ap     2.539715   148Ap     2.592440  
     149Ap     2.660649    69App    2.687053    70App    2.736169  
     150Ap     2.760637    71App    2.812294   151Ap     2.886354  
     152Ap     2.921894   153Ap     2.959914    72App    2.991551  
     154Ap     3.029158   155Ap     3.050304   156Ap     3.086724  
      73App    3.096748   157Ap     3.099131    74App    3.126129  
     158Ap     3.159130   159Ap     3.173676    75App    3.195527  
     160Ap     3.198102    76App    3.247622    77App    3.267679  
     161Ap     3.284563    78App    3.313442   162Ap     3.324995  
     163Ap     3.375760   164Ap     3.400767    79App    3.405426  
     165Ap     3.412013    80App    3.414451    81App    3.426214  
     166Ap     3.435564    82App    3.453670   167Ap     3.459113  
     168Ap     3.489036    83App    3.490614   169Ap     3.544111  
     170Ap     3.548927   171Ap     3.588564    84App    3.589762  
      85App    3.620682   172Ap     3.622161    86App    3.623513  
      87App    3.632372   173Ap     3.641933    88App    3.659168  
     174Ap     3.662144   175Ap     3.672405   176Ap     3.697424  
     177Ap     3.708065    89App    3.727071    90App    3.745250  
     178Ap     3.747052    91App    3.769759   179Ap     3.773735  
     180Ap     3.807956   181Ap     3.839408    92App    3.862065  
     182Ap     3.889618   183Ap     3.925791    93App    3.945173  
     184Ap     3.989001    94App    4.023031   185Ap     4.047423  
     186Ap     4.066622    95App    4.080261    96App    4.136116  
     187Ap     4.167499    97App    4.171110   188Ap     4.178244  
     189Ap     4.226374    98App    4.252555   190Ap     4.259821  
      99App    4.294903   100App    4.322988   191Ap     4.330740  
     192Ap     4.345457   101App    4.346615   102App    4.375816  
     193Ap     4.375972   194Ap     4.414015   103App    4.415177  
     195Ap     4.463652   104App    4.474582   196Ap     4.477659  
     105App    4.507078   197Ap     4.549132   198Ap     4.553750  
     106App    4.563596   199Ap     4.600072   200Ap     4.627961  
     201Ap     4.664491   202Ap     4.693976   203Ap     4.712436  
     204Ap     4.728779   205Ap     4.754381   107App    4.779956  
     206Ap     4.850455   207Ap     4.937662   208Ap     5.006586  
     209Ap     5.033642   210Ap     5.045888   211Ap     5.062212  
     108App    5.095502   109App    5.118766   212Ap     5.123885  
     110App    5.135071   213Ap     5.149317   214Ap     5.156667  
     111App    5.168214   112App    5.223553   113App    5.265214  
     215Ap     5.276816   114App    5.317877   216Ap     5.375239  
     115App    5.385058   217Ap     5.387501   218Ap     5.473512  
     219Ap     5.500356   116App    5.518976   117App    5.525548  
     220Ap     5.578218   221Ap     5.622641   118App    5.641324  
     119App    5.676337   222Ap     5.681063   223Ap     5.689756  
     120App    5.732100   224Ap     5.746400   225Ap     5.802440  
     121App    5.872224   226Ap     5.899892   122App    5.925650  
     227Ap     5.947825   123App    5.960452   124App    5.991742  
     228Ap     5.999370   229Ap     6.079312   230Ap     6.122384  
     125App    6.149715   231Ap     6.170333   126App    6.213139  
     232Ap     6.228873   233Ap     6.275218   234Ap     6.306539  
     235Ap     6.457571   236Ap     6.571695   237Ap     6.733073  
     238Ap     6.865685   239Ap     6.964379   240Ap     7.123276  
     241Ap     7.182476   242Ap     7.257582   243Ap     7.318255  
     244Ap     7.451343   245Ap    24.547434   246Ap    24.844122  
     247Ap    34.151897   248Ap    34.221665   249Ap    34.671580  
     127App   35.371527   250Ap    35.389196   251Ap    35.529587  
     252Ap    43.806121   253Ap   118.870796  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53606608163591

   => Energetics <=

    Nuclear Repulsion Energy =            307.5294666688633924
    One-Electron Energy =               -1459.1380435558219233
    Two-Electron Energy =                 611.0725108053225085
    Total Energy =                       -540.5360660816359086



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:   204.7575      Y:    90.7395      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -211.4842      Y:   -93.2324      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.7267      Y:    -2.4929      Z:     0.0000     Total:     7.1738

  Dipole Moment: [D]
     X:   -17.0977      Y:    -6.3362      Z:     0.0000     Total:    18.2340


*** tstop() called on g5 at Tue Mar 12 15:41:39 2019
Module time:
	user time   =      65.29 seconds =       1.09 minutes
	system time =       0.89 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    1830.92 seconds =      30.52 minutes
	system time =      30.29 seconds =       0.50 minutes
	total time  =        669 seconds =      11.15 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:41:39 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5360660816359086 [Eh]
	 Singles Energy            =      -0.0000000000000548 [Eh]
	 Same-Spin Energy          =      -0.4553405592418787 [Eh]
	 Opposite-Spin Energy      =      -1.1927560108767850 [Eh]
	 Correlation Energy        =      -1.6480965701187185 [Eh]
	 Total Energy              =    -542.1841626517546047 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1517801864139595 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4313072130521418 [Eh]
	 SCS Correlation Energy    =      -1.5830873994661563 [Eh]
	 SCS Total Energy          =    -542.1191534811021029 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:41:43 2019
Module time:
	user time   =      16.13 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1847.05 seconds =      30.78 minutes
	system time =      30.86 seconds =       0.51 minutes
	total time  =        673 seconds =      11.22 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18416265175460)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047899082655        0.000000000000        0.000000000000
        2     -542.184162651755      -85.506684114180      -85.506684114180

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 2.7   -85.506684
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 g5
*** at Tue Mar 12 15:41:44 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7738759115E-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:   -30.97059941093343   -3.09706e+01   2.54454e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -165.89978327081889   -1.34929e+02   2.75295e-01 
   @DF-RHF iter   2:  -290.09921493213528   -1.24199e+02   1.55706e-01 DIIS
   @DF-RHF iter   3:  -295.21243825678891   -5.11322e+00   3.23517e-02 DIIS
   @DF-RHF iter   4:  -296.67829589718980   -1.46586e+00   7.89793e-03 DIIS
   @DF-RHF iter   5:  -296.72382427211994   -4.55284e-02   1.46135e-03 DIIS
   @DF-RHF iter   6:  -296.72644782732272   -2.62356e-03   1.62045e-04 DIIS
   @DF-RHF iter   7:  -296.72651723773259   -6.94104e-05   2.65157e-05 DIIS
   @DF-RHF iter   8:  -296.72652132053764   -4.08281e-06   6.20683e-06 DIIS
   @DF-RHF iter   9:  -296.72652146962412   -1.49086e-07   9.46585e-07 DIIS
   @DF-RHF iter  10:  -296.72652147390568   -4.28156e-09   2.86656e-07 DIIS
   @DF-RHF iter  11:  -296.72652147415687   -2.51191e-10   2.41914e-08 DIIS
   @DF-RHF iter  12:  -296.72652147416011   -3.24007e-12   3.44010e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437130     2Ap    -5.285647     3Ap    -5.285465  
       1App   -5.285397     4Ap    -1.979184     5Ap    -1.979141  
       2App   -1.979080     3App   -1.978881     6Ap    -1.978874  
       7Ap    -0.583883     4App   -0.105444     8Ap    -0.105295  
       9Ap    -0.104464  

    Virtual:                                                              

      10Ap     0.177951    11Ap     0.229122    12Ap     0.275765  
       5App    0.318627    13Ap     0.319768    14Ap     0.335713  
      15Ap     0.406246    16Ap     0.424093    17Ap     0.451346  
       6App    0.494911    18Ap     0.502021    19Ap     0.575542  
      20Ap     0.597601     7App    0.612046    21Ap     0.631577  
      22Ap     0.690910    23Ap     0.699613     8App    0.715205  
      24Ap     0.759311     9App    0.797934    25Ap     0.802659  
      10App    0.825127    26Ap     0.831489    27Ap     0.854924  
      28Ap     0.868500    29Ap     0.879930    11App    0.889652  
      30Ap     0.890084    12App    0.890108    31Ap     0.911578  
      13App    0.958433    32Ap     1.002964    33Ap     1.018559  
      34Ap     1.101580    35Ap     1.139386    36Ap     1.199802  
      37Ap     1.254912    38Ap     1.331482    39Ap     1.375979  
      14App    1.608117    40Ap     1.676266    41Ap     1.747135  
      42Ap     1.806690    43Ap     1.847890    44Ap     1.870285  
      45Ap     1.898378    46Ap     1.952992    15App    2.031947  
      47Ap     2.043593    16App    2.120560    48Ap     2.164476  
      17App    2.186366    49Ap     2.195086    18App    2.236380  
      50Ap     2.264787    19App    2.268762    20App    2.331484  
      51Ap     2.337556    21App    2.379819    52Ap     2.383179  
      53Ap     2.417067    54Ap     2.461049    55Ap     2.477942  
      22App    2.491885    56Ap     2.530893    23App    2.555003  
      57Ap     2.679955    58Ap     2.729455    59Ap     2.760959  
      24App    2.787169    60Ap     2.803432    25App    2.941955  
      61Ap     2.953975    26App    2.960446    62Ap     3.038319  
      63Ap     3.068530    64Ap     3.165718    27App    3.212010  
      65Ap     3.247673    66Ap     3.262993    67Ap     3.311168  
      68Ap     3.356766    69Ap     3.447407    70Ap     3.523539  
      28App    3.536768    71Ap     3.596946    72Ap     3.681934  
      73Ap     3.976808    29App    4.006621    30App    4.043498  
      31App    4.100054    32App    4.139973    33App    4.161462  
      34App    4.223047    35App    4.319032    74Ap     4.347062  
      75Ap     4.400941    76Ap     4.447811    36App    4.448196  
      37App    4.474807    77Ap     4.538679    78Ap     4.700494  
      79Ap     4.860075    80Ap     4.968258    81Ap     5.075433  
      82Ap     5.128579    38App    5.257363    83Ap     5.289130  
      84Ap     5.501620    85Ap     5.927189    86Ap     6.263601  
      87Ap     6.312074    88Ap     6.395318    89Ap     6.436822  
      39App   19.427479    90Ap    19.455008    91Ap    19.533599  
      92Ap    19.578645    93Ap    19.755813    94Ap    26.776638  
      95Ap    26.906100    96Ap    27.019640    97Ap    56.719311  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72652147416011

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2772738242061905
    Two-Electron Energy =                 228.5507523500460536
    Total Energy =                       -296.7265214741601085


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4167537249E-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:  -296.73100308614039   -2.96731e+02   1.18884e-03 
   @DF-RHF iter   1:  -296.74240499058362   -1.14019e-02   1.59000e-04 
   @DF-RHF iter   2:  -296.74343849692775   -1.03351e-03   4.97923e-05 DIIS
   @DF-RHF iter   3:  -296.74357854794130   -1.40051e-04   1.31788e-05 DIIS
   @DF-RHF iter   4:  -296.74358272207530   -4.17413e-06   4.41198e-06 DIIS
   @DF-RHF iter   5:  -296.74358334535515   -6.23280e-07   9.54880e-07 DIIS
   @DF-RHF iter   6:  -296.74358338450156   -3.91464e-08   4.69443e-07 DIIS
   @DF-RHF iter   7:  -296.74358339263614   -8.13458e-09   5.90676e-08 DIIS
   @DF-RHF iter   8:  -296.74358339287494   -2.38799e-10   9.96781e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464609     2Ap    -5.312795     1App   -5.312793  
       3Ap    -5.312792     4Ap    -2.006695     5Ap    -2.006693  
       2App   -2.006693     6Ap    -2.006687     3App   -2.006687  
       7Ap    -0.607684     4App   -0.126085     8Ap    -0.126065  
       9Ap    -0.126039  

    Virtual:                                                              

      10Ap     0.122208    11Ap     0.151150    12Ap     0.180648  
       5App    0.182938    13Ap     0.186683    14Ap     0.190143  
       6App    0.210516    15Ap     0.210814    16Ap     0.231743  
      17Ap     0.244763    18Ap     0.262334     7App    0.270281  
      19Ap     0.281458     8App    0.292554    20Ap     0.298282  
      21Ap     0.313261    22Ap     0.319066    23Ap     0.329905  
       9App    0.330959    10App    0.339040    24Ap     0.345775  
      11App    0.355375    25Ap     0.361299    26Ap     0.373440  
      12App    0.375133    27Ap     0.383614    28Ap     0.390621  
      29Ap     0.398418    30Ap     0.407256    13App    0.426421  
      31Ap     0.429496    14App    0.430711    32Ap     0.431837  
      15App    0.438925    33Ap     0.456883    34Ap     0.467205  
      35Ap     0.477690    16App    0.486702    17App    0.489512  
      36Ap     0.490851    37Ap     0.494431    38Ap     0.504943  
      39Ap     0.535874    18App    0.536597    19App    0.546206  
      40Ap     0.548365    41Ap     0.558755    20App    0.564843  
      42Ap     0.572422    43Ap     0.583087    44Ap     0.592806  
      21App    0.599176    45Ap     0.602222    22App    0.608941  
      46Ap     0.617000    47Ap     0.623958    48Ap     0.652280  
      23App    0.657746    49Ap     0.663148    50Ap     0.668003  
      51Ap     0.680032    24App    0.686271    52Ap     0.688076  
      53Ap     0.700689    25App    0.716932    26App    0.721909  
      54Ap     0.729654    27App    0.729790    55Ap     0.734824  
      56Ap     0.752728    28App    0.761602    57Ap     0.767880  
      29App    0.771613    58Ap     0.777791    59Ap     0.801283  
      30App    0.814941    60Ap     0.816179    31App    0.819004  
      61Ap     0.824581    62Ap     0.837732    63Ap     0.853903  
      64Ap     0.858837    65Ap     0.868300    32App    0.892862  
      66Ap     0.895181    67Ap     0.906054    68Ap     0.913837  
      33App    0.926309    69Ap     0.977736    70Ap     0.991954  
      34App    0.992258    35App    1.013234    71Ap     1.027708  
      72Ap     1.038891    73Ap     1.057350    74Ap     1.077204  
      75Ap     1.128714    76Ap     1.131005    36App    1.138417  
      77Ap     1.151147    78Ap     1.210278    79Ap     1.246890  
      80Ap     1.281919    37App    1.337707    81Ap     1.341379  
      82Ap     1.367830    83Ap     1.384632    38App    1.386579  
      39App    1.389910    84Ap     1.391099    40App    1.397858  
      85Ap     1.415433    41App    1.416407    86Ap     1.425121  
      42App    1.436079    87Ap     1.446218    88Ap     1.455559  
      89Ap     1.459674    43App    1.472668    90Ap     1.488837  
      44App    1.502627    91Ap     1.508471    45App    1.513482  
      92Ap     1.526784    46App    1.546104    93Ap     1.553992  
      94Ap     1.573691    95Ap     1.596397    96Ap     1.600722  
      47App    1.614616    97Ap     1.620513    48App    1.631351  
      98Ap     1.648568    99Ap     1.663986    49App    1.665919  
     100Ap     1.676226   101Ap     1.692501    50App    1.701528  
      51App    1.709082   102Ap     1.715987   103Ap     1.726253  
      52App    1.732376   104Ap     1.741095   105Ap     1.762669  
      53App    1.768362   106Ap     1.795581   107Ap     1.802398  
      54App    1.818356   108Ap     1.833025   109Ap     1.857523  
     110Ap     1.868267   111Ap     1.898073    55App    1.910904  
     112Ap     1.915950   113Ap     1.923784   114Ap     1.942731  
      56App    1.967623   115Ap     1.971810    57App    2.030663  
     116Ap     2.037420    58App    2.037646   117Ap     2.050595  
      59App    2.059615   118Ap     2.089367   119Ap     2.107088  
     120Ap     2.149900   121Ap     2.160191    60App    2.173193  
     122Ap     2.234108   123Ap     2.241424    61App    2.248755  
      62App    2.294161   124Ap     2.297959   125Ap     2.397050  
     126Ap     2.472164    63App    2.477709    64App    2.506292  
     127Ap     2.514515   128Ap     2.549201   129Ap     2.576150  
     130Ap     2.608669   131Ap     2.620678    65App    2.702344  
     132Ap     2.713487    66App    2.780728   133Ap     2.821455  
     134Ap     2.895163   135Ap     2.982708   136Ap     3.008431  
     137Ap     3.157005   138Ap     3.211477   139Ap     3.215726  
     140Ap     3.338121   141Ap     3.372131   142Ap     3.574618  
     143Ap     3.612675    67App    3.720227    68App    3.749378  
     144Ap     3.749810    69App    3.752081   145Ap     3.755814  
      70App    3.770968   146Ap     3.775480   147Ap     3.796787  
      71App    3.799817    72App    3.845643   148Ap     3.847694  
      73App    3.926668   149Ap     3.933157    74App    3.949822  
      75App    3.957133    76App    4.004525   150Ap     4.005606  
     151Ap     4.031603    77App    4.036599    78App    4.115607  
      79App    4.117991   152Ap     4.143576   153Ap     4.148477  
     154Ap     4.172214   155Ap     4.234372   156Ap     4.262184  
      80App    4.273122   157Ap     4.303025   158Ap     4.323005  
      81App    4.341342   159Ap     4.342548    82App    4.422468  
     160Ap     4.422922    83App    4.460859   161Ap     4.477957  
      84App    4.491515   162Ap     4.500951   163Ap     4.545803  
      85App    4.577736   164Ap     4.600718   165Ap     4.653079  
      86App    4.684336   166Ap     4.690858    87App    4.694858  
     167Ap     4.699222    88App    4.723668    89App    4.747182  
     168Ap     4.754609   169Ap     4.781742    90App    4.793554  
     170Ap     4.800665    91App    4.801584   171Ap     4.826421  
     172Ap     4.834748   173Ap     4.875618    92App    4.881495  
      93App    4.887803   174Ap     4.911875    94App    4.931960  
      95App    4.938626   175Ap     4.946260    96App    4.959374  
     176Ap     4.961026    97App    4.971859   177Ap     4.979774  
      98App    4.987035   178Ap     5.004888    99App    5.021613  
     179Ap     5.029421   180Ap     5.060319   181Ap     5.080291  
     100App    5.109675   182Ap     5.112866   101App    5.151526  
     183Ap     5.156520   184Ap     5.182694   185Ap     5.188559  
     102App    5.221768   186Ap     5.260528   187Ap     5.271679  
     188Ap     5.291305   103App    5.327956   189Ap     5.348582  
     190Ap     5.377205   191Ap     5.424937   192Ap     5.483015  
     193Ap     5.516009   104App    5.530665   194Ap     5.554062  
     195Ap     5.583916   196Ap     5.635452   197Ap     5.670315  
     198Ap     5.728458   199Ap     5.834863   200Ap     5.888629  
     201Ap     5.910959   202Ap     5.974806   203Ap     6.003694  
     105App    6.016612   106App    6.132979   204Ap     6.145227  
     205Ap     6.247993   206Ap     6.267930   107App    6.279818  
     108App    6.366721   207Ap     6.404700   109App    6.424878  
     110App    6.514447   111App    6.521934   208Ap     6.525833  
     112App    6.573158   209Ap     6.614495   113App    6.659341  
     210Ap     6.669101   114App    6.816364   211Ap     6.824589  
     212Ap     6.841754   115App    6.848329   213Ap     6.988435  
     214Ap     7.029717   116App    7.109082   215Ap     7.167025  
     216Ap     7.191042   117App    7.260042   118App    7.354522  
     217Ap     7.367265   119App    7.391613   120App    7.434362  
     121App    7.475883   122App    7.481589   218Ap     7.510530  
     123App    7.575562   124App    7.624645   219Ap     7.654583  
     220Ap     7.726128   125App    7.800762   221Ap     7.893750  
     126App    7.936767   222Ap     7.982117   223Ap     8.004950  
     224Ap     8.111788   225Ap     8.153698   226Ap     8.240700  
     227Ap     8.389381   228Ap     8.437122   229Ap     8.751831  
     230Ap     8.773898   231Ap     8.894960   232Ap     8.913428  
     233Ap     9.007313   234Ap     9.481258   235Ap     9.532541  
     236Ap     9.571208   237Ap     9.643824   238Ap     9.878616  
     239Ap     9.896312   240Ap    11.523525   241Ap    11.723674  
     242Ap    14.995475   243Ap    15.058010   244Ap    15.413044  
     127App   35.500425   245Ap    35.515791   246Ap    35.635297  
     247Ap    43.905760   248Ap    67.430788   249Ap    67.605125  
     250Ap    94.754140   251Ap    94.838916   252Ap    95.306697  
     253Ap   118.992682  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358339287494

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6425367797843364
    Two-Electron Energy =                 227.8989533869093975
    Total Energy =                       -296.7435833928749389



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:   209.4737      Y:    91.0158      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -217.8540      Y:   -94.6573      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.3802      Y:    -3.6415      Z:     0.0000     Total:     9.1372

  Dipole Moment: [D]
     X:   -21.3004      Y:    -9.2557      Z:     0.0000     Total:    23.2245


*** tstop() called on g5 at Tue Mar 12 15:42:02 2019
Module time:
	user time   =      55.17 seconds =       0.92 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    1902.94 seconds =      31.72 minutes
	system time =      31.38 seconds =       0.52 minutes
	total time  =        692 seconds =      11.53 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:42:02 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435833928749389 [Eh]
	 Singles Energy            =      -0.0000000000002436 [Eh]
	 Same-Spin Energy          =      -0.2121819019809610 [Eh]
	 Opposite-Spin Energy      =      -0.3817876225039129 [Eh]
	 Correlation Energy        =      -0.5939695244851174 [Eh]
	 Total Energy              =    -297.3375529173600285 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707273006603203 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4581451470046954 [Eh]
	 SCS Correlation Energy    =      -0.5288724476652593 [Eh]
	 SCS Total Energy          =    -297.2724558405402036 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:42:06 2019
Module time:
	user time   =      12.04 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1914.99 seconds =      31.92 minutes
	system time =      31.76 seconds =       0.53 minutes
	total time  =        696 seconds =      11.60 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33755291736003)

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


*** tstart() called on g5
*** at Tue Mar 12 15:42:06 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7738759115E-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:  -241.09104746024013   -2.41091e+02   8.26660e-02 
   @DF-RHF iter   1:  -243.22969842345449   -2.13865e+00   1.04192e-02 
   @DF-RHF iter   2:  -243.36116970613290   -1.31471e-01   4.27448e-03 DIIS
   @DF-RHF iter   3:  -243.38507413511897   -2.39044e-02   1.01871e-03 DIIS
   @DF-RHF iter   4:  -243.38734248547428   -2.26835e-03   2.55721e-04 DIIS
   @DF-RHF iter   5:  -243.38749266199923   -1.50177e-04   9.22270e-05 DIIS
   @DF-RHF iter   6:  -243.38751764323806   -2.49812e-05   2.12664e-05 DIIS
   @DF-RHF iter   7:  -243.38751889447062   -1.25123e-06   5.96275e-06 DIIS
   @DF-RHF iter   8:  -243.38751898320166   -8.87310e-08   1.57549e-06 DIIS
   @DF-RHF iter   9:  -243.38751898985601   -6.65435e-09   4.43179e-07 DIIS
   @DF-RHF iter  10:  -243.38751899043984   -5.83839e-10   1.55849e-07 DIIS
   @DF-RHF iter  11:  -243.38751899050561   -6.57678e-11   4.43881e-08 DIIS
   @DF-RHF iter  12:  -243.38751899051252   -6.90648e-12   1.71428e-08 DIIS
   @DF-RHF iter  13:  -243.38751899051337   -8.52651e-13   5.95055e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793840     2Ap   -15.792132     3Ap   -15.792057  
       4Ap   -11.601088     5Ap   -11.447499     6Ap    -1.525453  
       7Ap    -1.389834     8Ap    -1.375719     9Ap    -1.136075  
      10Ap    -1.037865    11Ap    -0.979949    12Ap    -0.940646  
      13Ap    -0.865165    14Ap    -0.861593     1App   -0.827963  
      15Ap    -0.801281     2App   -0.746786    16Ap    -0.727891  
       3App   -0.623834     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.029170     5App    0.006706    18Ap     0.009882  
      19Ap     0.026974    20Ap     0.042403    21Ap     0.074738  
      22Ap     0.098119    23Ap     0.110700     6App    0.116531  
      24Ap     0.119962     7App    0.143002    25Ap     0.153254  
      26Ap     0.197074    27Ap     0.214486    28Ap     0.269828  
      29Ap     0.316091    30Ap     0.331961    31Ap     0.370340  
       8App    0.470429    32Ap     0.497221    33Ap     0.520836  
       9App    0.533886    34Ap     0.545635    35Ap     0.566469  
      36Ap     0.578270    37Ap     0.697117    38Ap     0.701243  
      10App    0.723505    39Ap     0.724571    40Ap     0.743252  
      41Ap     0.778001    42Ap     0.812736    11App    0.817536  
      12App    0.839114    43Ap     0.856800    44Ap     0.887695  
      45Ap     0.893989    46Ap     0.921209    13App    0.926383  
      47Ap     0.941531    14App    0.954148    48Ap     0.957972  
      15App    0.958658    49Ap     0.977743    50Ap     1.053902  
      16App    1.060884    51Ap     1.088039    52Ap     1.100444  
      53Ap     1.120917    54Ap     1.192951    17App    1.219697  
      55Ap     1.234529    18App    1.289594    19App    1.300798  
      56Ap     1.302700    20App    1.378189    21App    1.398211  
      57Ap     1.406653    58Ap     1.435572    59Ap     1.517667  
      22App    1.618355    23App    1.666596    60Ap     1.745210  
      61Ap     1.795853    24App    1.849581    62Ap     1.883037  
      25App    1.891333    63Ap     1.930530    26App    1.939973  
      64Ap     1.952732    65Ap     1.977848    66Ap     2.007834  
      67Ap     2.021746    27App    2.066024    68Ap     2.097525  
      69Ap     2.106480    70Ap     2.165165    71Ap     2.271712  
      72Ap     2.333728    73Ap     2.421977    28App    2.423635  
      74Ap     2.431782    75Ap     2.508745    76Ap     2.565906  
      29App    2.595386    77Ap     2.638753    30App    2.653012  
      31App    2.686541    32App    2.778291    78Ap     2.802751  
      33App    2.927671    34App    2.972916    79Ap     3.068963  
      35App    3.115653    80Ap     3.138827    81Ap     3.166102  
      82Ap     3.183174    83Ap     3.265836    84Ap     3.346240  
      85Ap     3.400643    86Ap     3.422709    87Ap     3.809551  
      88Ap     3.875331    36App    7.707491    89Ap     7.719236  
      90Ap     7.765617    91Ap     9.181809    37App   10.137638  
      92Ap    10.138470    38App   10.138528    93Ap    10.143752  
      94Ap    10.220550    39App   53.923519    95Ap    53.973048  
      96Ap    54.187456    97Ap   128.434940  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38751899051337

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389437533639011
    Two-Electron Energy =                 266.1083928785232047
    Total Energy =                       -243.3875189905133425


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4167537249E-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:  -243.52190946591301   -2.43522e+02   1.33761e-02 
   @DF-RHF iter   1:  -243.66290943490233   -1.41000e-01   4.22697e-04 
   @DF-RHF iter   2:  -243.66384286296699   -9.33428e-04   7.48373e-05 DIIS
   @DF-RHF iter   3:  -243.66390627796659   -6.34150e-05   2.75680e-05 DIIS
   @DF-RHF iter   4:  -243.66391571424535   -9.43628e-06   7.07099e-06 DIIS
   @DF-RHF iter   5:  -243.66391666831410   -9.54069e-07   1.82454e-06 DIIS
   @DF-RHF iter   6:  -243.66391671967679   -5.13627e-08   6.78513e-07 DIIS
   @DF-RHF iter   7:  -243.66391672835476   -8.67797e-09   1.35969e-07 DIIS
   @DF-RHF iter   8:  -243.66391672869929   -3.44528e-10   5.52657e-08 DIIS
   @DF-RHF iter   9:  -243.66391672875699   -5.76961e-11   1.33637e-08 DIIS
   @DF-RHF iter  10:  -243.66391672876199   -5.00222e-12   5.25635e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787259  
       4Ap   -11.595730     5Ap   -11.440120     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387151     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745551    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084451    18Ap    -0.059812    19Ap    -0.056369  
       5App   -0.046290    20Ap    -0.034061    21Ap    -0.029357  
      22Ap    -0.010620     6App   -0.009943    23Ap    -0.006901  
      24Ap     0.008610     7App    0.018802    25Ap     0.032551  
      26Ap     0.043677     8App    0.047097    27Ap     0.054535  
       9App    0.063023    28Ap     0.065915    10App    0.072476  
      29Ap     0.076032    30Ap     0.087535    11App    0.090804  
      31Ap     0.098422    12App    0.114480    32Ap     0.119069  
      33Ap     0.122315    13App    0.125910    34Ap     0.130534  
      35Ap     0.134783    14App    0.143752    36Ap     0.154492  
      37Ap     0.161531    38Ap     0.171222    39Ap     0.176486  
      15App    0.181820    40Ap     0.186905    16App    0.189675  
      17App    0.200480    41Ap     0.203833    42Ap     0.211221  
      43Ap     0.217575    44Ap     0.228045    18App    0.235399  
      45Ap     0.238147    46Ap     0.244574    19App    0.259278  
      47Ap     0.263266    48Ap     0.272817    49Ap     0.275850  
      50Ap     0.294066    20App    0.295934    51Ap     0.300512  
      21App    0.314911    52Ap     0.316086    53Ap     0.329767  
      22App    0.330467    23App    0.343183    54Ap     0.348410  
      55Ap     0.358229    56Ap     0.369599    57Ap     0.373729  
      24App    0.386763    58Ap     0.402448    59Ap     0.410116  
      60Ap     0.419229    25App    0.422352    61Ap     0.424161  
      62Ap     0.428921    63Ap     0.434518    26App    0.441717  
      64Ap     0.455319    65Ap     0.459743    66Ap     0.478695  
      27App    0.479235    67Ap     0.509825    68Ap     0.525787  
      69Ap     0.532837    28App    0.538010    29App    0.540086  
      30App    0.557849    70Ap     0.563438    71Ap     0.577085  
      31App    0.585126    72Ap     0.589252    32App    0.596180  
      33App    0.606142    73Ap     0.614994    74Ap     0.626193  
      34App    0.629020    75Ap     0.643041    76Ap     0.657835  
      77Ap     0.667745    35App    0.671765    78Ap     0.697743  
      79Ap     0.702455    36App    0.738587    80Ap     0.740071  
      81Ap     0.750426    82Ap     0.756394    83Ap     0.766476  
      84Ap     0.769695    37App    0.772961    85Ap     0.794470  
      38App    0.794474    86Ap     0.824369    87Ap     0.839569  
      88Ap     0.871146    89Ap     0.887758    90Ap     0.919903  
      39App    0.928153    91Ap     0.957572    92Ap     0.961279  
      40App    0.964431    93Ap     0.981635    41App    0.985329  
      94Ap     1.007746    95Ap     1.021504    96Ap     1.027437  
      97Ap     1.051446    42App    1.056286    43App    1.065551  
      98Ap     1.079720    44App    1.089921    45App    1.114574  
      99Ap     1.129653   100Ap     1.137126    46App    1.173084  
     101Ap     1.177474    47App    1.206195   102Ap     1.209759  
      48App    1.244711   103Ap     1.244806   104Ap     1.251930  
      49App    1.290508   105Ap     1.290767   106Ap     1.304707  
     107Ap     1.337878    50App    1.372768   108Ap     1.380638  
     109Ap     1.390956   110Ap     1.413406   111Ap     1.438432  
     112Ap     1.467199   113Ap     1.500752    51App    1.507121  
     114Ap     1.520767    52App    1.564453   115Ap     1.568789  
     116Ap     1.599174   117Ap     1.619242   118Ap     1.634878  
      53App    1.639815   119Ap     1.680442    54App    1.685788  
      55App    1.715573   120Ap     1.731888    56App    1.839075  
     121Ap     1.841541    57App    1.850406    58App    1.851657  
     122Ap     1.853462    59App    1.858191   123Ap     1.867392  
     124Ap     1.886661    60App    1.893206    61App    1.914061  
     125Ap     1.917639   126Ap     1.931599   127Ap     1.945976  
     128Ap     1.948754   129Ap     1.960112    62App    1.981032  
     130Ap     1.994777   131Ap     2.005899   132Ap     2.043756  
     133Ap     2.062464   134Ap     2.120564    63App    2.174488  
      64App    2.187096   135Ap     2.198141    65App    2.203534  
     136Ap     2.248597   137Ap     2.278893   138Ap     2.304732  
     139Ap     2.355213   140Ap     2.405493   141Ap     2.413815  
     142Ap     2.470731   143Ap     2.535708    66App    2.560118  
      67App    2.606208   144Ap     2.645960    68App    2.691039  
     145Ap     2.772756   146Ap     2.804029   147Ap     2.840206  
      69App    2.884346   148Ap     2.908742   149Ap     2.940653  
     150Ap     2.961241   151Ap     2.977231    70App    2.992072  
      71App    3.006581   152Ap     3.040584   153Ap     3.048474  
      72App    3.066865   154Ap     3.068906    73App    3.139444  
      74App    3.158214   155Ap     3.164630    75App    3.186627  
     156Ap     3.208133   157Ap     3.251566   158Ap     3.279245  
      76App    3.281605   159Ap     3.284670    77App    3.296525  
      78App    3.299603   160Ap     3.320059    79App    3.326328  
     161Ap     3.342460    80App    3.358483   162Ap     3.371183  
     163Ap     3.421576   164Ap     3.440696   165Ap     3.464971  
      81App    3.486843    82App    3.524806   166Ap     3.553507  
     167Ap     3.574639    83App    3.590762   168Ap     3.590931  
      84App    3.631017   169Ap     3.641052    85App    3.658563  
     170Ap     3.667287   171Ap     3.702365    86App    3.735596  
     172Ap     3.748072   173Ap     3.803206    87App    3.823209  
     174Ap     3.877777    88App    3.902703   175Ap     3.932186  
      89App    3.933957   176Ap     3.945099    90App    4.020043  
     177Ap     4.034678    91App    4.042755   178Ap     4.054369  
     179Ap     4.100404    92App    4.124714   180Ap     4.135269  
      93App    4.180163   181Ap     4.197413    94App    4.206362  
      95App    4.217285   182Ap     4.228928   183Ap     4.234478  
      96App    4.239086   184Ap     4.258562    97App    4.288907  
     185Ap     4.291483   186Ap     4.323754    98App    4.348037  
     187Ap     4.358872    99App    4.388775   188Ap     4.429444  
     189Ap     4.436356   100App    4.455165   190Ap     4.474138  
     191Ap     4.509048   192Ap     4.535651   193Ap     4.567483  
     194Ap     4.587610   195Ap     4.605889   196Ap     4.633358  
     101App    4.671197   197Ap     4.718450   198Ap     4.829236  
     199Ap     4.877663   200Ap     4.918866   201Ap     4.945096  
     102App    4.977883   202Ap     4.978898   103App    4.981265  
     203Ap     4.996692   104App    5.016189   204Ap     5.029543  
     105App    5.044136   106App    5.083096   205Ap     5.129214  
     107App    5.143652   108App    5.202223   206Ap     5.251328  
     109App    5.271311   207Ap     5.274388   208Ap     5.337754  
     209Ap     5.386821   110App    5.395460   111App    5.401170  
     210Ap     5.458990   211Ap     5.500639   112App    5.515967  
     212Ap     5.557224   213Ap     5.567185   113App    5.571246  
     114App    5.611707   214Ap     5.634236   215Ap     5.677836  
     115App    5.745244   216Ap     5.780936   116App    5.795952  
     217Ap     5.821368   117App    5.851405   118App    5.866863  
     218Ap     5.886931   219Ap     5.944149   220Ap     5.988805  
     119App    6.012945   221Ap     6.039848   120App    6.085704  
     222Ap     6.109012   223Ap     6.150920   224Ap     6.178264  
     225Ap     6.323486   226Ap     6.442615   227Ap     6.601627  
     228Ap     6.740834   229Ap     6.828975   230Ap     6.980057  
     231Ap     7.052500   232Ap     7.134714   233Ap     7.173085  
     234Ap     7.320121   121App   10.016678   235Ap    10.036530  
     122App   10.072188   236Ap    10.072719   123App   10.073497  
     237Ap    10.081626   124App   10.086600   238Ap    10.099704  
     239Ap    10.106670   240Ap    10.222171   125App   12.551281  
     241Ap    12.560532   126App   12.568844   242Ap    12.617618  
     243Ap    12.658913   244Ap    17.062182   245Ap    24.419093  
     246Ap    24.737926   247Ap    34.029616   248Ap    34.083711  
     249Ap    34.541445   127App   84.007523   250Ap    84.025489  
     251Ap    84.162580   252Ap    88.274919   253Ap   289.024353  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391672876199

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987614038149104
    Two-Electron Energy =                 266.3918127907255666
    Total Energy =                       -243.6639167287619898



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:42:26 2019
Module time:
	user time   =      59.35 seconds =       0.99 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    1974.37 seconds =      32.91 minutes
	system time =      32.52 seconds =       0.54 minutes
	total time  =        716 seconds =      11.93 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:42:26 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639167287619898 [Eh]
	 Singles Energy            =      -0.0000000000001109 [Eh]
	 Same-Spin Energy          =      -0.2393015118460307 [Eh]
	 Opposite-Spin Energy      =      -0.8068134673362025 [Eh]
	 Correlation Energy        =      -1.0461149791823441 [Eh]
	 Total Energy              =    -244.7100317079443244 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797671706153436 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681761608034429 [Eh]
	 SCS Correlation Energy    =      -1.0479433314188973 [Eh]
	 SCS Total Energy          =    -244.7118600601808964 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:42:29 2019
Module time:
	user time   =      13.10 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1987.48 seconds =      33.12 minutes
	system time =      33.01 seconds =       0.55 minutes
	total time  =        719 seconds =      11.98 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71003170794432)

   ==> 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 g5
*** at Tue Mar 12 15:42:29 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =  305.212611924576038

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7738759115E-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:  -288.41908252391067   -2.88419e+02   2.59508e-01 
   @DF-RHF iter   1:  -427.99247374046803   -1.39573e+02   2.50254e-01 
   @DF-RHF iter   2:  -416.43210271915120    1.15604e+01   2.08635e-01 DIIS
   @DF-RHF iter   3:  -495.18024522978294   -7.87481e+01   1.35089e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.27229777892916    3.09079e+01   1.02709e-01 DIIS
   @DF-RHF iter   5:  -515.39263036887428   -5.11203e+01   8.62345e-02 DIIS
   @DF-RHF iter   6:  -529.32903043515535   -1.39364e+01   5.47253e-02 DIIS
   @DF-RHF iter   7:  -539.65881866938525   -1.03298e+01   1.92701e-02 DIIS
   @DF-RHF iter   8:  -540.18767202747608   -5.28853e-01   5.28665e-03 DIIS
   @DF-RHF iter   9:  -540.23095243214766   -4.32804e-02   2.09894e-03 DIIS
   @DF-RHF iter  10:  -540.23936485844240   -8.41243e-03   1.12102e-03 DIIS
   @DF-RHF iter  11:  -540.24242688380093   -3.06203e-03   3.93536e-04 DIIS
   @DF-RHF iter  12:  -540.24288912162251   -4.62238e-04   1.38974e-04 DIIS
   @DF-RHF iter  13:  -540.24294469640768   -5.55748e-05   4.02062e-05 DIIS
   @DF-RHF iter  14:  -540.24295032818873   -5.63178e-06   8.77015e-06 DIIS
   @DF-RHF iter  15:  -540.24295057188021   -2.43691e-07   2.61614e-06 DIIS
   @DF-RHF iter  16:  -540.24295059423957   -2.23594e-08   1.16104e-06 DIIS
   @DF-RHF iter  17:  -540.24295059853000   -4.29043e-09   2.77820e-07 DIIS
   @DF-RHF iter  18:  -540.24295059882979   -2.99792e-10   9.80573e-08 DIIS
   @DF-RHF iter  19:  -540.24295059887186   -4.20641e-11   2.80734e-08 DIIS
   @DF-RHF iter  20:  -540.24295059887356   -1.70530e-12   6.93919e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.682360     2Ap   -15.666177     3Ap   -15.646584  
       4Ap   -11.474950     5Ap   -11.344871     6Ap    -7.572601  
       7Ap    -5.422096     8Ap    -5.420597     1App   -5.420198  
       9Ap    -2.115774    10Ap    -2.115345     2App   -2.114928  
       3App   -2.113405    11Ap    -2.113383    12Ap    -1.401014  
      13Ap    -1.268807    14Ap    -1.245450    15Ap    -1.023063  
      16Ap    -0.917617    17Ap    -0.855051    18Ap    -0.813499  
      19Ap    -0.748368    20Ap    -0.731312    21Ap    -0.712575  
       4App   -0.711141    22Ap    -0.683387     5App   -0.635054  
      23Ap    -0.623016     6App   -0.502835     7App   -0.466891  
      24Ap    -0.245325    25Ap    -0.237320     8App   -0.235932  

    Virtual:                                                              

      26Ap     0.097269     9App    0.128672    27Ap     0.130204  
      28Ap     0.162527    29Ap     0.179211    30Ap     0.200050  
      10App    0.210368    31Ap     0.224182    32Ap     0.273657  
      33Ap     0.307783    34Ap     0.345807    35Ap     0.440693  
      36Ap     0.444310    37Ap     0.486908    38Ap     0.574011  
      11App    0.575585    39Ap     0.613896    40Ap     0.632150  
      12App    0.651473    41Ap     0.664126    42Ap     0.682637  
      13App    0.694050    43Ap     0.700602    44Ap     0.711493  
      45Ap     0.732998    46Ap     0.749873    14App    0.754200  
      15App    0.758551    47Ap     0.758551    48Ap     0.797211  
      49Ap     0.812648    16App    0.822273    50Ap     0.845500  
      51Ap     0.854226    52Ap     0.864805    53Ap     0.886860  
      17App    0.933674    54Ap     0.968505    18App    0.973897  
      55Ap     1.000330    56Ap     1.048517    19App    1.050050  
      57Ap     1.069945    58Ap     1.179004    59Ap     1.228288  
      60Ap     1.280651    61Ap     1.320410    20App    1.330424  
      21App    1.401368    62Ap     1.427899    22App    1.442458  
      23App    1.506021    24App    1.526335    63Ap     1.531312  
      64Ap     1.555865    65Ap     1.627765    25App    1.716705  
      26App    1.782759    66Ap     1.860162    67Ap     1.934695  
      27App    1.960983    68Ap     1.992959    28App    2.005677  
      69Ap     2.040931    29App    2.072862    70Ap     2.073470  
      71Ap     2.094067    72Ap     2.127072    73Ap     2.150523  
      30App    2.177698    74Ap     2.227667    75Ap     2.229617  
      76Ap     2.283592    77Ap     2.395624    78Ap     2.448821  
      31App    2.532014    79Ap     2.539567    80Ap     2.566430  
      81Ap     2.624614    82Ap     2.686721    32App    2.722847  
      83Ap     2.763086    33App    2.776684    34App    2.812459  
      35App    2.897700    84Ap     2.909429    36App    3.047242  
      37App    3.100074    85Ap     3.178804    38App    3.223264  
      86Ap     3.250097    87Ap     3.286752    88Ap     3.320082  
      89Ap     3.388064    90Ap     3.472810    91Ap     3.537413  
      92Ap     3.543380    93Ap     3.940153    94Ap     4.000898  
      39App   19.293045    95Ap    19.321122    96Ap    19.441036  
      97Ap    56.584019  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24295059887356

   => Energetics <=

    Nuclear Repulsion Energy =            305.2126119245760378
    One-Electron Energy =               -1454.3492704289560606
    Two-Electron Energy =                 608.8937079055064032
    Total Energy =                       -540.2429505988735627


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =  305.212611924576038

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4167537249E-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:  -540.38195707177431   -5.40382e+02   1.34330e-02 
   @DF-RHF iter   1:  -540.53236426202523   -1.50407e-01   4.46079e-04 
   @DF-RHF iter   2:  -540.53398674574294   -1.62248e-03   8.83735e-05 DIIS
   @DF-RHF iter   3:  -540.53413061547462   -1.43870e-04   3.60040e-05 DIIS
   @DF-RHF iter   4:  -540.53415119181943   -2.05763e-05   1.04012e-05 DIIS
   @DF-RHF iter   5:  -540.53415491564499   -3.72383e-06   3.30414e-06 DIIS
   @DF-RHF iter   6:  -540.53415520480996   -2.89165e-07   1.24151e-06 DIIS
   @DF-RHF iter   7:  -540.53415526135609   -5.65461e-08   2.57126e-07 DIIS
   @DF-RHF iter   8:  -540.53415526360573   -2.24964e-09   1.10622e-07 DIIS
   @DF-RHF iter   9:  -540.53415526390722   -3.01497e-10   2.70452e-08 DIIS
   @DF-RHF iter  10:  -540.53415526393235   -2.51248e-11   1.18785e-08 DIIS
   @DF-RHF iter  11:  -540.53415526393496   -2.61480e-12   2.92636e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.677520     2Ap   -15.664307     3Ap   -15.643683  
       4Ap   -11.470106     5Ap   -11.336722     6Ap    -7.591757  
       7Ap    -5.440405     8Ap    -5.439806     1App   -5.439615  
       9Ap    -2.134439    10Ap    -2.134234     2App   -2.134005  
       3App   -2.133313    11Ap    -2.133301    12Ap    -1.411239  
      13Ap    -1.279915    14Ap    -1.257456    15Ap    -1.029999  
      16Ap    -0.921762    17Ap    -0.853034    18Ap    -0.811330  
      19Ap    -0.745296    20Ap    -0.740793    21Ap    -0.718910  
       4App   -0.709618    22Ap    -0.679595     5App   -0.633018  
      23Ap    -0.621477     6App   -0.501241     7App   -0.466159  
      24Ap    -0.260916    25Ap    -0.252634     8App   -0.251229  

    Virtual:                                                              

      26Ap     0.017446    27Ap     0.042819    28Ap     0.065299  
      29Ap     0.083995     9App    0.087262    30Ap     0.087520  
      10App    0.104417    31Ap     0.105126    11App    0.110587  
      32Ap     0.117716    33Ap     0.119944    34Ap     0.147977  
      12App    0.155454    35Ap     0.160072    36Ap     0.166488  
      13App    0.170622    14App    0.201391    37Ap     0.201841  
      38Ap     0.205882    15App    0.211352    39Ap     0.213167  
      40Ap     0.228418    16App    0.236890    41Ap     0.244808  
      42Ap     0.246995    17App    0.250856    43Ap     0.258399  
      44Ap     0.269339    45Ap     0.279145    18App    0.281978  
      46Ap     0.282259    47Ap     0.298577    48Ap     0.305749  
      19App    0.309281    20App    0.314268    49Ap     0.317477  
      50Ap     0.324758    51Ap     0.330842    21App    0.338859  
      52Ap     0.343792    53Ap     0.355559    22App    0.359206  
      54Ap     0.369181    55Ap     0.375370    56Ap     0.388274  
      23App    0.400777    57Ap     0.406709    24App    0.417115  
      58Ap     0.418299    25App    0.428165    59Ap     0.429051  
      60Ap     0.434847    26App    0.451235    61Ap     0.455167  
      62Ap     0.459034    27App    0.464785    63Ap     0.479784  
      64Ap     0.487266    28App    0.492261    65Ap     0.499979  
      66Ap     0.512879    67Ap     0.523115    68Ap     0.530629  
      29App    0.532441    69Ap     0.536479    70Ap     0.541635  
      30App    0.553232    71Ap     0.558719    72Ap     0.569522  
      73Ap     0.572077    31App    0.581860    74Ap     0.589314  
      32App    0.600132    75Ap     0.619565    33App    0.630716  
      76Ap     0.632811    77Ap     0.639479    34App    0.644760  
      78Ap     0.658456    35App    0.667957    79Ap     0.672767  
      80Ap     0.683366    81Ap     0.689742    36App    0.703927  
      82Ap     0.721163    37App    0.731371    83Ap     0.743606  
      38App    0.784238    84Ap     0.789503    85Ap     0.803123  
      86Ap     0.823270    39App    0.841830    87Ap     0.844066  
      88Ap     0.865769    89Ap     0.868918    90Ap     0.880001  
      40App    0.891126    91Ap     0.907498    41App    0.909816  
      92Ap     0.935187    93Ap     0.958232    94Ap     0.982178  
      95Ap     1.013209    96Ap     1.032807    42App    1.037346  
      97Ap     1.043734    98Ap     1.070789    43App    1.074789  
      99Ap     1.086228   100Ap     1.101158    44App    1.110328  
     101Ap     1.133012   102Ap     1.147188   103Ap     1.161401  
      45App    1.168098    46App    1.178973   104Ap     1.191479  
     105Ap     1.195482    47App    1.202707    48App    1.231976  
     106Ap     1.246448   107Ap     1.249781    49App    1.260885  
      50App    1.263092   108Ap     1.263429   109Ap     1.270919  
     110Ap     1.290286    51App    1.290448   111Ap     1.309800  
     112Ap     1.320213    52App    1.320233    53App    1.323001  
     113Ap     1.346018    54App    1.363053    55App    1.402958  
     114Ap     1.403726   115Ap     1.413311   116Ap     1.438633  
     117Ap     1.468982    56App    1.489239   118Ap     1.492613  
     119Ap     1.494378   120Ap     1.531441   121Ap     1.552125  
      57App    1.579742   122Ap     1.592611   123Ap     1.602211  
     124Ap     1.619473    58App    1.626410   125Ap     1.650769  
      59App    1.685194   126Ap     1.692572   127Ap     1.710506  
     128Ap     1.729062   129Ap     1.740099    60App    1.746791  
     130Ap     1.795457    61App    1.812234   131Ap     1.830215  
      62App    1.832268   132Ap     1.841087    63App    1.906141  
     133Ap     1.918182    64App    1.926669   134Ap     1.965091  
      65App    1.974678   135Ap     1.998624    66App    2.012622  
     136Ap     2.041942   137Ap     2.061013   138Ap     2.078514  
     139Ap     2.106025    67App    2.106258   140Ap     2.116099  
     141Ap     2.161417   142Ap     2.186296   143Ap     2.246005  
      68App    2.287192   144Ap     2.382356   145Ap     2.449941  
     146Ap     2.513496   147Ap     2.536855   148Ap     2.587994  
     149Ap     2.657806    69App    2.682955    70App    2.731809  
     150Ap     2.757754    71App    2.809494   151Ap     2.882136  
     152Ap     2.919162   153Ap     2.956318    72App    2.989498  
     154Ap     3.023654   155Ap     3.046963   156Ap     3.077853  
      73App    3.094931   157Ap     3.096594    74App    3.123184  
     158Ap     3.155048   159Ap     3.169635    75App    3.191979  
     160Ap     3.192057    76App    3.245516    77App    3.265571  
     161Ap     3.280945    78App    3.310480   162Ap     3.322338  
     163Ap     3.371637   164Ap     3.397730    79App    3.402890  
     165Ap     3.408853    80App    3.412009    81App    3.423119  
     166Ap     3.433728    82App    3.450530   167Ap     3.457588  
      83App    3.486577   168Ap     3.486983   169Ap     3.541434  
     170Ap     3.547937   171Ap     3.586350    84App    3.588020  
      85App    3.623100   172Ap     3.624218    86App    3.625292  
      87App    3.632950   173Ap     3.641440    88App    3.655715  
     174Ap     3.660391   175Ap     3.671033   176Ap     3.694326  
     177Ap     3.704343    89App    3.721908   178Ap     3.736302  
      90App    3.742842    91App    3.767514   179Ap     3.769591  
     180Ap     3.798802   181Ap     3.827570    92App    3.859226  
     182Ap     3.877386   183Ap     3.918143    93App    3.942511  
     184Ap     3.986714    94App    4.020135   185Ap     4.044299  
     186Ap     4.063466    95App    4.075893    96App    4.133653  
     187Ap     4.161860    97App    4.168016   188Ap     4.173975  
     189Ap     4.223357    98App    4.249726   190Ap     4.256084  
      99App    4.292494   100App    4.320573   191Ap     4.327388  
     192Ap     4.343382   101App    4.344017   102App    4.371950  
     193Ap     4.372299   194Ap     4.409718   103App    4.412293  
     195Ap     4.457596   104App    4.471121   196Ap     4.474679  
     105App    4.504449   197Ap     4.546150   198Ap     4.550890  
     106App    4.561483   199Ap     4.596523   200Ap     4.624787  
     201Ap     4.660351   202Ap     4.690957   203Ap     4.708505  
     204Ap     4.725260   205Ap     4.750865   107App    4.777943  
     206Ap     4.845627   207Ap     4.932039   208Ap     5.000531  
     209Ap     5.020307   210Ap     5.033171   211Ap     5.055792  
     108App    5.092977   109App    5.114646   212Ap     5.120844  
     110App    5.132320   213Ap     5.139498   214Ap     5.150419  
     111App    5.165178   112App    5.219250   113App    5.262182  
     215Ap     5.268725   114App    5.315501   216Ap     5.371227  
     115App    5.382750   217Ap     5.384757   218Ap     5.469189  
     219Ap     5.497874   116App    5.516276   117App    5.522212  
     220Ap     5.575500   221Ap     5.619524   118App    5.638517  
     119App    5.674457   222Ap     5.678036   223Ap     5.686531  
     120App    5.729348   224Ap     5.743940   225Ap     5.799454  
     121App    5.869299   226Ap     5.896999   122App    5.922390  
     227Ap     5.944650   123App    5.958308   124App    5.988823  
     228Ap     5.996977   229Ap     6.075801   230Ap     6.118627  
     125App    6.146341   231Ap     6.166744   126App    6.210036  
     232Ap     6.226199   233Ap     6.272113   234Ap     6.302433  
     235Ap     6.452791   236Ap     6.568630   237Ap     6.729763  
     238Ap     6.862063   239Ap     6.959000   240Ap     7.116812  
     241Ap     7.178787   242Ap     7.254349   243Ap     7.309945  
     244Ap     7.447910   245Ap    24.543937   246Ap    24.842074  
     247Ap    34.148201   248Ap    34.217273   249Ap    34.668374  
     127App   35.373549   250Ap    35.388857   251Ap    35.508429  
     252Ap    43.778851   253Ap   118.865536  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53415526393496

   => Energetics <=

    Nuclear Repulsion Energy =            305.2126119245760378
    One-Electron Energy =               -1454.4558607959670553
    Two-Electron Energy =                 608.7090936074559977
    Total Energy =                       -540.5341552639349629



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:   209.4737      Y:    91.0158      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -216.4234      Y:   -93.5434      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.9497      Y:    -2.5276      Z:     0.0000     Total:     7.3951

  Dipole Moment: [D]
     X:   -17.6644      Y:    -6.4245      Z:     0.0000     Total:    18.7965


*** tstop() called on g5 at Tue Mar 12 15:42:50 2019
Module time:
	user time   =      64.80 seconds =       1.08 minutes
	system time =       0.93 seconds =       0.02 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    2052.31 seconds =      34.21 minutes
	system time =      33.94 seconds =       0.57 minutes
	total time  =        740 seconds =      12.33 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:42:50 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5341552639349629 [Eh]
	 Singles Energy            =      -0.0000000000000540 [Eh]
	 Same-Spin Energy          =      -0.4548146419655033 [Eh]
	 Opposite-Spin Energy      =      -1.1920791092052334 [Eh]
	 Correlation Energy        =      -1.6468937511707906 [Eh]
	 Total Energy              =    -542.1810490151057138 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1516048806551678 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4304949310462800 [Eh]
	 SCS Correlation Energy    =      -1.5820998117015017 [Eh]
	 SCS Total Energy          =    -542.1162550756364453 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:42:55 2019
Module time:
	user time   =      16.25 seconds =       0.27 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2068.56 seconds =      34.48 minutes
	system time =      34.52 seconds =       0.58 minutes
	total time  =        745 seconds =      12.42 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18104901510571)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047584625304        0.000000000000        0.000000000000
        2     -542.181049015106      -83.750172512057      -83.750172512057

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 2.8   -83.750173
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 g5
*** at Tue Mar 12 15:42:55 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7747611796E-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:   -30.93733836279209   -3.09373e+01   2.50574e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -165.25515735622403   -1.34318e+02   2.73409e-01 
   @DF-RHF iter   2:  -290.10672106513152   -1.24852e+02   1.55770e-01 DIIS
   @DF-RHF iter   3:  -295.21126161677353   -5.10454e+00   3.25783e-02 DIIS
   @DF-RHF iter   4:  -296.67776783852338   -1.46651e+00   7.88092e-03 DIIS
   @DF-RHF iter   5:  -296.72375342890638   -4.59856e-02   1.47128e-03 DIIS
   @DF-RHF iter   6:  -296.72640614702914   -2.65272e-03   1.60952e-04 DIIS
   @DF-RHF iter   7:  -296.72647534969121   -6.92027e-05   2.64970e-05 DIIS
   @DF-RHF iter   8:  -296.72647943827968   -4.08859e-06   6.12565e-06 DIIS
   @DF-RHF iter   9:  -296.72647959119098   -1.52911e-07   1.01197e-06 DIIS
   @DF-RHF iter  10:  -296.72647959583014   -4.63916e-09   2.87451e-07 DIIS
   @DF-RHF iter  11:  -296.72647959607406   -2.43915e-10   2.34229e-08 DIIS
   @DF-RHF iter  12:  -296.72647959607696   -2.89901e-12   3.32800e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437024     2Ap    -5.285542     3Ap    -5.285357  
       1App   -5.285293     4Ap    -1.979078     5Ap    -1.979034  
       2App   -1.978975     3App   -1.978773     6Ap    -1.978768  
       7Ap    -0.583796     4App   -0.105359     8Ap    -0.105222  
       9Ap    -0.104395  

    Virtual:                                                              

      10Ap     0.176578    11Ap     0.227669    12Ap     0.273348  
       5App    0.317584    13Ap     0.317780    14Ap     0.333816  
      15Ap     0.404150    16Ap     0.421185    17Ap     0.448311  
       6App    0.492742    18Ap     0.499477    19Ap     0.573967  
      20Ap     0.593718     7App    0.610640    21Ap     0.629948  
      22Ap     0.689022    23Ap     0.696678     8App    0.713306  
      24Ap     0.755910     9App    0.796109    25Ap     0.800300  
      10App    0.824365    26Ap     0.831444    27Ap     0.852018  
      28Ap     0.869383    29Ap     0.877414    11App    0.889735  
      30Ap     0.889909    12App    0.890186    31Ap     0.907403  
      13App    0.955810    32Ap     0.990151    33Ap     1.014826  
      34Ap     1.097345    35Ap     1.132616    36Ap     1.195404  
      37Ap     1.245492    38Ap     1.328929    39Ap     1.373993  
      14App    1.607009    40Ap     1.674651    41Ap     1.745688  
      42Ap     1.804144    43Ap     1.844875    44Ap     1.866826  
      45Ap     1.891877    46Ap     1.951183    15App    2.030620  
      47Ap     2.041182    16App    2.119280    48Ap     2.162411  
      17App    2.182251    49Ap     2.192864    18App    2.235135  
      50Ap     2.263386    19App    2.267679    20App    2.328746  
      51Ap     2.333198    21App    2.377563    52Ap     2.380353  
      53Ap     2.415335    54Ap     2.457914    55Ap     2.474818  
      22App    2.489711    56Ap     2.528192    23App    2.552437  
      57Ap     2.677816    58Ap     2.727243    59Ap     2.757945  
      24App    2.784771    60Ap     2.801368    25App    2.939786  
      61Ap     2.951161    26App    2.957698    62Ap     3.035759  
      63Ap     3.065619    64Ap     3.161600    27App    3.210298  
      65Ap     3.243034    66Ap     3.257758    67Ap     3.309285  
      68Ap     3.353679    69Ap     3.445392    70Ap     3.521432  
      28App    3.535431    71Ap     3.594621    72Ap     3.679124  
      73Ap     3.974631    29App    4.004758    30App    4.040400  
      31App    4.097395    32App    4.137645    33App    4.159751  
      34App    4.219189    35App    4.316599    74Ap     4.344287  
      75Ap     4.395389    76Ap     4.445540    36App    4.445545  
      37App    4.472287    77Ap     4.535448    78Ap     4.697595  
      79Ap     4.857072    80Ap     4.965537    81Ap     5.073395  
      82Ap     5.125979    38App    5.256154    83Ap     5.287817  
      84Ap     5.499232    85Ap     5.924561    86Ap     6.261906  
      87Ap     6.308804    88Ap     6.392608    89Ap     6.433779  
      39App   19.427128    90Ap    19.451995    91Ap    19.530233  
      92Ap    19.575552    93Ap    19.754446    94Ap    26.773168  
      95Ap    26.903706    96Ap    27.015266    97Ap    56.711505  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72647959607696

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2797245080250832
    Two-Electron Energy =                 228.5532449119481271
    Total Energy =                       -296.7264795960769561


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4280323030E-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:  -296.73096874765002   -2.96731e+02   1.19308e-03 
   @DF-RHF iter   1:  -296.74240662934619   -1.14379e-02   1.59251e-04 
   @DF-RHF iter   2:  -296.74344213383421   -1.03550e-03   4.98026e-05 DIIS
   @DF-RHF iter   3:  -296.74358238908070   -1.40255e-04   1.29619e-05 DIIS
   @DF-RHF iter   4:  -296.74358648347163   -4.09439e-06   4.39577e-06 DIIS
   @DF-RHF iter   5:  -296.74358709358444   -6.10113e-07   9.45933e-07 DIIS
   @DF-RHF iter   6:  -296.74358713228594   -3.87015e-08   4.67534e-07 DIIS
   @DF-RHF iter   7:  -296.74358714026300   -7.97706e-09   5.88674e-08 DIIS
   @DF-RHF iter   8:  -296.74358714050044   -2.37435e-10   9.89562e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464618     2Ap    -5.312804     1App   -5.312802  
       3Ap    -5.312801     4Ap    -2.006704     5Ap    -2.006702  
       2App   -2.006702     6Ap    -2.006696     3App   -2.006696  
       7Ap    -0.607691     4App   -0.126093     8Ap    -0.126073  
       9Ap    -0.126046  

    Virtual:                                                              

      10Ap     0.121267    11Ap     0.150301    12Ap     0.180812  
       5App    0.182971    13Ap     0.186608    14Ap     0.189436  
       6App    0.209516    15Ap     0.209779    16Ap     0.230496  
      17Ap     0.243186    18Ap     0.261365     7App    0.268987  
      19Ap     0.280354     8App    0.291404    20Ap     0.296994  
      21Ap     0.312204    22Ap     0.317589    23Ap     0.328190  
       9App    0.330537    10App    0.337957    24Ap     0.345085  
      11App    0.354151    25Ap     0.359967    26Ap     0.372410  
      12App    0.372916    27Ap     0.382291    28Ap     0.389053  
      29Ap     0.396514    30Ap     0.406267    13App    0.424834  
      31Ap     0.428079    14App    0.429315    32Ap     0.430250  
      15App    0.436902    33Ap     0.454613    34Ap     0.465742  
      35Ap     0.476460    16App    0.484387    17App    0.488306  
      36Ap     0.488643    37Ap     0.493236    38Ap     0.502861  
      39Ap     0.533286    18App    0.534342    19App    0.544667  
      40Ap     0.547023    41Ap     0.556713    20App    0.563691  
      42Ap     0.572083    43Ap     0.582796    44Ap     0.589489  
      21App    0.598204    45Ap     0.600074    22App    0.606205  
      46Ap     0.614947    47Ap     0.622018    48Ap     0.650673  
      23App    0.656884    49Ap     0.660991    50Ap     0.666638  
      51Ap     0.677226    24App    0.684159    52Ap     0.687974  
      53Ap     0.701203    25App    0.715884    26App    0.722118  
      54Ap     0.725947    27App    0.727420    55Ap     0.736043  
      56Ap     0.747879    28App    0.758496    57Ap     0.768543  
      29App    0.769253    58Ap     0.771774    59Ap     0.797598  
      60Ap     0.811727    30App    0.811752    31App    0.813286  
      61Ap     0.820714    62Ap     0.835568    63Ap     0.849799  
      64Ap     0.857329    65Ap     0.864065    32App    0.890392  
      66Ap     0.892634    67Ap     0.903514    68Ap     0.908834  
      33App    0.924376    69Ap     0.971964    34App    0.985806  
      70Ap     0.989110    35App    1.011106    71Ap     1.025608  
      72Ap     1.035547    73Ap     1.054209    74Ap     1.074433  
      75Ap     1.126041    76Ap     1.128760    36App    1.137119  
      77Ap     1.143460    78Ap     1.207148    79Ap     1.236087  
      80Ap     1.278440    37App    1.335992    81Ap     1.340920  
      82Ap     1.364333    38App    1.386714    83Ap     1.386774  
      39App    1.389312    84Ap     1.394012    40App    1.396370  
      85Ap     1.415744    41App    1.415999    42App    1.432231  
      86Ap     1.433108    87Ap     1.441492    88Ap     1.454050  
      89Ap     1.458714    43App    1.470762    90Ap     1.486024  
      44App    1.501309    91Ap     1.505810    45App    1.509895  
      92Ap     1.521967    46App    1.543874    93Ap     1.548767  
      94Ap     1.570442    95Ap     1.593831    96Ap     1.598488  
      47App    1.612089    97Ap     1.617634    48App    1.629370  
      98Ap     1.646074    99Ap     1.662361    49App    1.665028  
     100Ap     1.674102   101Ap     1.689199    50App    1.699377  
      51App    1.705919   102Ap     1.713895   103Ap     1.723613  
      52App    1.729854   104Ap     1.738358   105Ap     1.757498  
      53App    1.766694   106Ap     1.792592   107Ap     1.794103  
      54App    1.816140   108Ap     1.830445   109Ap     1.854228  
     110Ap     1.867327   111Ap     1.893700    55App    1.908592  
     112Ap     1.911986   113Ap     1.916572   114Ap     1.939245  
     115Ap     1.960521    56App    1.964729    57App    2.030424  
     116Ap     2.035014    58App    2.035990   117Ap     2.047427  
      59App    2.054712   118Ap     2.086254   119Ap     2.102216  
     120Ap     2.136840   121Ap     2.158053    60App    2.171241  
     122Ap     2.230308   123Ap     2.235247    61App    2.246623  
     124Ap     2.289567    62App    2.290637   125Ap     2.394062  
     126Ap     2.465204    63App    2.475578    64App    2.502814  
     127Ap     2.511360   128Ap     2.537143   129Ap     2.571815  
     130Ap     2.605731   131Ap     2.615446    65App    2.699745  
     132Ap     2.710544    66App    2.778498   133Ap     2.816319  
     134Ap     2.891851   135Ap     2.977529   136Ap     3.006286  
     137Ap     3.154644   138Ap     3.209177   139Ap     3.212076  
     140Ap     3.334443   141Ap     3.369059   142Ap     3.571551  
     143Ap     3.610338    67App    3.719113    68App    3.749345  
     144Ap     3.749703    69App    3.751553   145Ap     3.753778  
      70App    3.768880   146Ap     3.772018   147Ap     3.794814  
      71App    3.798348   148Ap     3.829521    72App    3.844041  
      73App    3.924821   149Ap     3.931783    74App    3.946911  
      75App    3.955202    76App    4.000815   150Ap     4.003652  
     151Ap     4.030221    77App    4.033764    78App    4.114228  
      79App    4.116724   152Ap     4.141954   153Ap     4.143581  
     154Ap     4.168561   155Ap     4.232183   156Ap     4.258186  
      80App    4.271530   157Ap     4.300466   158Ap     4.321213  
      81App    4.339106   159Ap     4.340333   160Ap     4.420138  
      82App    4.420373    83App    4.459006   161Ap     4.475413  
      84App    4.489353   162Ap     4.499158   163Ap     4.543872  
      85App    4.575850   164Ap     4.597873   165Ap     4.650972  
      86App    4.682923   166Ap     4.688146    87App    4.692443  
     167Ap     4.696561    88App    4.721450    89App    4.745387  
     168Ap     4.752380   169Ap     4.777669    90App    4.791552  
      91App    4.798183   170Ap     4.799134   171Ap     4.824031  
     172Ap     4.832965   173Ap     4.873925    92App    4.879746  
      93App    4.886135   174Ap     4.903762    94App    4.929915  
      95App    4.936050   175Ap     4.943188    96App    4.956966  
     176Ap     4.957859    97App    4.969763   177Ap     4.977485  
      98App    4.984617   178Ap     5.002131    99App    5.018265  
     179Ap     5.026821   180Ap     5.057974   181Ap     5.069047  
     182Ap     5.103078   100App    5.108160   101App    5.148884  
     183Ap     5.149189   184Ap     5.170932   185Ap     5.181128  
     102App    5.219550   186Ap     5.253404   187Ap     5.270108  
     188Ap     5.285298   103App    5.325999   189Ap     5.344722  
     190Ap     5.374879   191Ap     5.421991   192Ap     5.481111  
     193Ap     5.512985   104App    5.529264   194Ap     5.549847  
     195Ap     5.582091   196Ap     5.629570   197Ap     5.665696  
     198Ap     5.724955   199Ap     5.832538   200Ap     5.885948  
     201Ap     5.908266   202Ap     5.972903   203Ap     5.997359  
     105App    6.015258   106App    6.131367   204Ap     6.137868  
     205Ap     6.245563   206Ap     6.265689   107App    6.277796  
     108App    6.364579   207Ap     6.402059   109App    6.422553  
     110App    6.511833   111App    6.520014   208Ap     6.523546  
     112App    6.570344   209Ap     6.611470   113App    6.656435  
     210Ap     6.667038   114App    6.813394   211Ap     6.821396  
     212Ap     6.839851   115App    6.845797   213Ap     6.985980  
     214Ap     7.027226   116App    7.107129   215Ap     7.165141  
     216Ap     7.188322   117App    7.257236   118App    7.351470  
     217Ap     7.363559   119App    7.389457   120App    7.432281  
     121App    7.472981   122App    7.478809   218Ap     7.508356  
     123App    7.572760   124App    7.621680   219Ap     7.651496  
     220Ap     7.723685   125App    7.798710   221Ap     7.891136  
     126App    7.935598   222Ap     7.979852   223Ap     8.002899  
     224Ap     8.109216   225Ap     8.151139   226Ap     8.237318  
     227Ap     8.386868   228Ap     8.433801   229Ap     8.746972  
     230Ap     8.771361   231Ap     8.892421   232Ap     8.908574  
     233Ap     9.001592   234Ap     9.479392   235Ap     9.529726  
     236Ap     9.568504   237Ap     9.641579   238Ap     9.875277  
     239Ap     9.893753   240Ap    11.522182   241Ap    11.721274  
     242Ap    14.993151   243Ap    15.054581   244Ap    15.410445  
     127App   35.500200   245Ap    35.513445   246Ap    35.614652  
     247Ap    43.878246   248Ap    67.427787   249Ap    67.603641  
     250Ap    94.751164   251Ap    94.835198   252Ap    95.304056  
     253Ap   118.985613  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358714050044

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423242447057191
    Two-Electron Energy =                 227.8987371042052814
    Total Energy =                       -296.7435871405004377



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:   214.1900      Y:    91.2922      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -222.7589      Y:   -94.9447      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.5690      Y:    -3.6525      Z:     0.0000     Total:     9.3149

  Dipole Moment: [D]
     X:   -21.7802      Y:    -9.2837      Z:     0.0000     Total:    23.6762


*** tstop() called on g5 at Tue Mar 12 15:43:14 2019
Module time:
	user time   =      54.90 seconds =       0.92 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2124.23 seconds =      35.40 minutes
	system time =      35.10 seconds =       0.59 minutes
	total time  =        764 seconds =      12.73 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:43:14 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435871405004377 [Eh]
	 Singles Energy            =      -0.0000000000002409 [Eh]
	 Same-Spin Energy          =      -0.2121156691823533 [Eh]
	 Opposite-Spin Energy      =      -0.3815802491418963 [Eh]
	 Correlation Energy        =      -0.5936959183244905 [Eh]
	 Total Energy              =    -297.3372830588249371 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707052230607844 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4578962989702756 [Eh]
	 SCS Correlation Energy    =      -0.5286015220313010 [Eh]
	 SCS Total Energy          =    -297.2721886625317325 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:43:18 2019
Module time:
	user time   =      11.87 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2136.11 seconds =      35.60 minutes
	system time =      35.47 seconds =       0.59 minutes
	total time  =        768 seconds =      12.80 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33728305882494)

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


*** tstart() called on g5
*** at Tue Mar 12 15:43:18 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: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

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

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

   => Loading Basis Set <=

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

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

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

  Minimum eigenvalue in the overlap matrix is 2.7747611796E-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:  -241.09113391857181   -2.41091e+02   8.20904e-02 
   @DF-RHF iter   1:  -243.22968122713903   -2.13855e+00   1.04192e-02 
   @DF-RHF iter   2:  -243.36115299684062   -1.31472e-01   4.27435e-03 DIIS
   @DF-RHF iter   3:  -243.38505614528540   -2.39031e-02   1.01872e-03 DIIS
   @DF-RHF iter   4:  -243.38732445297146   -2.26831e-03   2.53974e-04 DIIS
   @DF-RHF iter   5:  -243.38747463457503   -1.50182e-04   9.28576e-05 DIIS
   @DF-RHF iter   6:  -243.38749961396607   -2.49794e-05   2.11199e-05 DIIS
   @DF-RHF iter   7:  -243.38750086496822   -1.25100e-06   5.96265e-06 DIIS
   @DF-RHF iter   8:  -243.38750095368746   -8.87192e-08   1.57521e-06 DIIS
   @DF-RHF iter   9:  -243.38750096033925   -6.65179e-09   4.43107e-07 DIIS
   @DF-RHF iter  10:  -243.38750096092286   -5.83611e-10   1.55804e-07 DIIS
   @DF-RHF iter  11:  -243.38750096098892   -6.60521e-11   4.43764e-08 DIIS
   @DF-RHF iter  12:  -243.38750096099557   -6.65068e-12   1.70219e-08 DIIS
   @DF-RHF iter  13:  -243.38750096099642   -8.52651e-13   5.90884e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793837     2Ap   -15.792127     3Ap   -15.792040  
       4Ap   -11.601084     5Ap   -11.447498     6Ap    -1.525451  
       7Ap    -1.389832     8Ap    -1.375717     9Ap    -1.136073  
      10Ap    -1.037862    11Ap    -0.979946    12Ap    -0.940642  
      13Ap    -0.865163    14Ap    -0.861589     1App   -0.827962  
      15Ap    -0.801280     2App   -0.746786    16Ap    -0.727890  
       3App   -0.623833     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.029107     5App    0.006730    18Ap     0.009818  
      19Ap     0.027107    20Ap     0.042635    21Ap     0.074626  
      22Ap     0.097317    23Ap     0.111351     6App    0.116558  
      24Ap     0.119203     7App    0.145272    25Ap     0.153376  
      26Ap     0.195804    27Ap     0.213493    28Ap     0.262758  
      29Ap     0.315851    30Ap     0.331207    31Ap     0.370017  
       8App    0.470430    32Ap     0.497208    33Ap     0.520680  
       9App    0.533869    34Ap     0.545590    35Ap     0.566324  
      36Ap     0.578260    37Ap     0.697109    38Ap     0.701269  
      10App    0.723507    39Ap     0.724599    40Ap     0.743214  
      41Ap     0.777949    42Ap     0.808458    11App    0.817622  
      12App    0.839190    43Ap     0.856806    44Ap     0.883977  
      45Ap     0.896634    46Ap     0.922057    13App    0.926655  
      47Ap     0.942105    14App    0.956916    48Ap     0.960702  
      15App    0.961249    49Ap     0.976375    50Ap     1.050470  
      16App    1.063168    51Ap     1.086304    52Ap     1.099682  
      53Ap     1.118203    54Ap     1.193343    17App    1.219685  
      55Ap     1.224872    18App    1.289239    19App    1.300608  
      56Ap     1.302162    20App    1.378155    21App    1.398092  
      57Ap     1.406417    58Ap     1.434984    59Ap     1.517213  
      22App    1.618357    23App    1.666596    60Ap     1.744972  
      61Ap     1.794368    24App    1.849572    62Ap     1.882919  
      25App    1.891315    63Ap     1.929732    26App    1.939949  
      64Ap     1.952493    65Ap     1.977480    66Ap     2.007225  
      67Ap     2.018861    27App    2.066021    68Ap     2.096168  
      69Ap     2.106406    70Ap     2.165150    71Ap     2.271633  
      72Ap     2.333649    73Ap     2.421969    28App    2.423635  
      74Ap     2.431665    75Ap     2.508526    76Ap     2.565473  
      29App    2.595351    77Ap     2.638416    30App    2.652952  
      31App    2.686467    32App    2.778291    78Ap     2.802622  
      33App    2.927637    34App    2.972912    79Ap     3.068760  
      35App    3.115653    80Ap     3.138757    81Ap     3.165966  
      82Ap     3.183004    83Ap     3.265329    84Ap     3.345605  
      85Ap     3.399679    86Ap     3.422168    87Ap     3.809560  
      88Ap     3.875137    36App    7.710131    89Ap     7.720706  
      90Ap     7.767404    91Ap     9.179503    37App   10.140529  
      92Ap    10.141330    38App   10.141391    93Ap    10.145183  
      94Ap    10.208863    39App   53.925644    95Ap    53.969841  
      96Ap    54.183737    97Ap   128.425423  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38750096099642

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390229512212045
    Two-Electron Energy =                 266.1084901058974310
    Total Energy =                       -243.3875009609964195


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

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

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

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4280323030E-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:  -243.52191694145952   -2.43522e+02   1.33753e-02 
   @DF-RHF iter   1:  -243.66290808273908   -1.40991e-01   4.22699e-04 
   @DF-RHF iter   2:  -243.66384221134146   -9.34129e-04   7.48535e-05 DIIS
   @DF-RHF iter   3:  -243.66390570296565   -6.34916e-05   2.75757e-05 DIIS
   @DF-RHF iter   4:  -243.66391514924609   -9.44628e-06   7.07736e-06 DIIS
   @DF-RHF iter   5:  -243.66391610552552   -9.56279e-07   1.82660e-06 DIIS
   @DF-RHF iter   6:  -243.66391615701815   -5.14926e-08   6.79243e-07 DIIS
   @DF-RHF iter   7:  -243.66391616571195   -8.69380e-09   1.36047e-07 DIIS
   @DF-RHF iter   8:  -243.66391616605671   -3.44755e-10   5.53234e-08 DIIS
   @DF-RHF iter   9:  -243.66391616611386   -5.71561e-11   1.33834e-08 DIIS
   @DF-RHF iter  10:  -243.66391616611975   -5.88329e-12   5.26057e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787260  
       4Ap   -11.595729     5Ap   -11.440119     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745551    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084521    18Ap    -0.059573    19Ap    -0.056252  
       5App   -0.045564    20Ap    -0.033961    21Ap    -0.029097  
      22Ap    -0.010682     6App   -0.010071    23Ap    -0.007185  
      24Ap     0.008007     7App    0.018701    25Ap     0.032373  
      26Ap     0.043452     8App    0.047238    27Ap     0.054179  
       9App    0.062880    28Ap     0.065084    10App    0.072337  
      29Ap     0.075843    30Ap     0.087950    11App    0.091579  
      31Ap     0.098523    12App    0.115159    32Ap     0.119318  
      33Ap     0.122212    13App    0.125420    34Ap     0.130466  
      35Ap     0.135067    14App    0.143010    36Ap     0.154277  
      37Ap     0.161230    38Ap     0.170559    39Ap     0.176211  
      15App    0.180487    40Ap     0.184734    16App    0.188825  
      17App    0.199087    41Ap     0.204066    42Ap     0.211919  
      43Ap     0.217556    44Ap     0.227370    18App    0.234560  
      45Ap     0.237923    46Ap     0.242611    19App    0.258987  
      47Ap     0.262397    48Ap     0.269945    49Ap     0.274959  
      50Ap     0.292602    20App    0.294765    51Ap     0.300462  
      21App    0.314373    52Ap     0.315989    53Ap     0.328949  
      22App    0.330372    23App    0.342546    54Ap     0.348492  
      55Ap     0.357713    56Ap     0.369182    57Ap     0.373390  
      24App    0.386314    58Ap     0.401461    59Ap     0.408081  
      60Ap     0.417842    25App    0.421519    61Ap     0.423073  
      62Ap     0.428438    63Ap     0.432479    26App    0.441630  
      64Ap     0.454858    65Ap     0.458550    66Ap     0.476459  
      27App    0.478992    67Ap     0.509839    68Ap     0.524874  
      69Ap     0.530880    28App    0.537210    29App    0.539371  
      30App    0.558599    70Ap     0.563622    71Ap     0.575343  
      31App    0.584759    72Ap     0.587413    32App    0.597233  
      33App    0.605205    73Ap     0.614214    74Ap     0.624494  
      34App    0.628967    75Ap     0.642043    76Ap     0.657164  
      77Ap     0.665796    35App    0.669223    78Ap     0.698992  
      79Ap     0.701582    80Ap     0.736043    36App    0.738430  
      81Ap     0.748154    82Ap     0.757300    83Ap     0.764680  
      84Ap     0.769912    37App    0.771866    38App    0.793619  
      85Ap     0.794133    86Ap     0.823616    87Ap     0.839180  
      88Ap     0.870369    89Ap     0.887265    90Ap     0.919506  
      39App    0.927932    91Ap     0.956946    92Ap     0.959065  
      40App    0.963975    93Ap     0.980763    41App    0.984428  
      94Ap     1.005075    95Ap     1.019752    96Ap     1.025678  
      97Ap     1.050679    42App    1.056218    43App    1.065486  
      98Ap     1.078545    44App    1.089728    45App    1.114145  
      99Ap     1.128803   100Ap     1.134778    46App    1.172436  
     101Ap     1.177446    47App    1.206013   102Ap     1.208333  
     103Ap     1.240145    48App    1.244257   104Ap     1.254770  
     105Ap     1.289503    49App    1.290137   106Ap     1.304881  
     107Ap     1.338991    50App    1.372304   108Ap     1.380752  
     109Ap     1.389172   110Ap     1.412803   111Ap     1.437936  
     112Ap     1.466929   113Ap     1.496547    51App    1.506961  
     114Ap     1.520504    52App    1.563034   115Ap     1.568992  
     116Ap     1.598557   117Ap     1.619512   118Ap     1.634431  
      53App    1.639824   119Ap     1.680107    54App    1.684680  
      55App    1.715435   120Ap     1.731832   121Ap     1.841436  
      56App    1.841481    57App    1.849874    58App    1.854194  
     122Ap     1.855489    59App    1.859430   123Ap     1.866757  
     124Ap     1.886875    60App    1.892872    61App    1.911857  
     125Ap     1.911991   126Ap     1.928529   127Ap     1.942191  
     128Ap     1.948942   129Ap     1.955878    62App    1.981500  
     130Ap     1.993130   131Ap     2.004184   132Ap     2.035477  
     133Ap     2.055632   134Ap     2.113960    63App    2.174701  
      64App    2.189385   135Ap     2.198438    65App    2.202854  
     136Ap     2.243344   137Ap     2.275111   138Ap     2.293173  
     139Ap     2.350753   140Ap     2.403099   141Ap     2.413887  
     142Ap     2.467555   143Ap     2.535375    66App    2.558814  
      67App    2.605288   144Ap     2.644260    68App    2.690753  
     145Ap     2.769344   146Ap     2.803564   147Ap     2.839041  
      69App    2.884260   148Ap     2.904516   149Ap     2.938438  
     150Ap     2.952225   151Ap     2.976194    70App    2.992038  
      71App    3.006071   152Ap     3.038568   153Ap     3.047685  
     154Ap     3.065575    72App    3.066332    73App    3.139305  
      74App    3.158191   155Ap     3.162704    75App    3.186555  
     156Ap     3.207948   157Ap     3.249338   158Ap     3.278463  
      76App    3.281543   159Ap     3.284542    77App    3.296367  
      78App    3.299418   160Ap     3.318209    79App    3.326208  
     161Ap     3.341376    80App    3.357667   162Ap     3.369742  
     163Ap     3.421222   164Ap     3.436933   165Ap     3.464606  
      81App    3.486806    82App    3.523964   166Ap     3.552690  
     167Ap     3.573430   168Ap     3.589310    83App    3.590521  
      84App    3.630786   169Ap     3.640442    85App    3.658417  
     170Ap     3.665419   171Ap     3.700652    86App    3.735483  
     172Ap     3.747200   173Ap     3.802515    87App    3.823144  
     174Ap     3.877631    88App    3.902449   175Ap     3.931637  
      89App    3.933499   176Ap     3.944756    90App    4.019927  
     177Ap     4.033690    91App    4.042728   178Ap     4.053641  
     179Ap     4.100137    92App    4.124619   180Ap     4.133867  
      93App    4.180100   181Ap     4.191136    94App    4.206344  
      95App    4.217009   182Ap     4.222544   183Ap     4.234062  
      96App    4.239057   184Ap     4.254842   185Ap     4.287083  
      97App    4.288787   186Ap     4.320045    98App    4.347787  
     187Ap     4.358065    99App    4.388627   188Ap     4.429355  
     189Ap     4.435424   100App    4.455031   190Ap     4.473587  
     191Ap     4.508210   192Ap     4.534787   193Ap     4.567178  
     194Ap     4.586263   195Ap     4.605460   196Ap     4.632778  
     101App    4.671169   197Ap     4.717071   198Ap     4.828008  
     199Ap     4.876177   200Ap     4.918532   201Ap     4.944851  
     202Ap     4.969182   102App    4.977206   103App    4.981200  
     203Ap     4.996194   104App    5.016017   204Ap     5.029118  
     105App    5.043854   106App    5.082271   205Ap     5.125122  
     107App    5.143409   108App    5.202185   206Ap     5.250450  
     109App    5.271240   207Ap     5.273918   208Ap     5.337205  
     209Ap     5.386640   110App    5.395223   111App    5.400987  
     210Ap     5.458694   211Ap     5.500272   112App    5.515957  
     212Ap     5.557105   213Ap     5.566832   113App    5.571220  
     114App    5.611512   214Ap     5.634067   215Ap     5.677454  
     115App    5.745114   216Ap     5.780610   116App    5.795857  
     217Ap     5.821075   117App    5.851363   118App    5.866830  
     218Ap     5.886793   219Ap     5.943578   220Ap     5.988267  
     119App    6.012921   221Ap     6.039446   120App    6.085641  
     222Ap     6.108883   223Ap     6.150577   224Ap     6.177171  
     225Ap     6.322383   226Ap     6.442476   227Ap     6.601437  
     228Ap     6.740102   229Ap     6.826068   230Ap     6.977505  
     231Ap     7.051727   232Ap     7.133427   233Ap     7.170446  
     234Ap     7.319884   121App   10.019187   235Ap    10.036409  
     122App   10.075061   236Ap    10.075479   123App   10.076039  
     237Ap    10.082705   124App   10.087791   238Ap    10.100007  
     239Ap    10.106830   240Ap    10.190192   125App   12.554034  
     241Ap    12.561657   126App   12.568753   242Ap    12.614339  
     243Ap    12.659492   244Ap    17.037385   245Ap    24.418496  
     246Ap    24.737720   247Ap    34.028561   248Ap    34.082901  
     249Ap    34.541222   127App   84.010217   250Ap    84.025699  
     251Ap    84.142103   252Ap    88.243765   253Ap   289.002969  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391616611975

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987611092640236
    Two-Electron Energy =                 266.3918130588169220
    Total Energy =                       -243.6639161661197477



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:43:38 2019
Module time:
	user time   =      59.77 seconds =       1.00 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    2195.91 seconds =      36.60 minutes
	system time =      36.26 seconds =       0.60 minutes
	total time  =        788 seconds =      13.13 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:43:38 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639161661197477 [Eh]
	 Singles Energy            =      -0.0000000000001110 [Eh]
	 Same-Spin Energy          =      -0.2392991496586041 [Eh]
	 Opposite-Spin Energy      =      -0.8068043002309000 [Eh]
	 Correlation Energy        =      -1.0461034498896151 [Eh]
	 Total Energy              =    -244.7100196160093617 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797663832195347 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681651602770800 [Eh]
	 SCS Correlation Energy    =      -1.0479315434967258 [Eh]
	 SCS Total Energy          =    -244.7118477096164781 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:43:42 2019
Module time:
	user time   =      13.12 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2209.04 seconds =      36.82 minutes
	system time =      36.75 seconds =       0.61 minutes
	total time  =        792 seconds =      13.20 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71001961600936)

   ==> 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 g5
*** at Tue Mar 12 15:43:42 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =  302.987379206152639

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7747611796E-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:  -288.38837971847784   -2.88388e+02   2.59387e-01 
   @DF-RHF iter   1:  -427.55046682960403   -1.39162e+02   2.50398e-01 
   @DF-RHF iter   2:  -416.38455478218657    1.11659e+01   2.05013e-01 DIIS
   @DF-RHF iter   3:  -495.17923270542099   -7.87947e+01   1.36187e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.23730986618881    3.09419e+01   1.01290e-01 DIIS
   @DF-RHF iter   5:  -515.02504891731030   -5.07877e+01   8.77810e-02 DIIS
   @DF-RHF iter   6:  -521.72727438351865   -6.70223e+00   6.32496e-02 DIIS
   @DF-RHF iter   7:  -539.54062026897907   -1.78133e+01   2.06831e-02 DIIS
   @DF-RHF iter   8:  -540.18327587235865   -6.42656e-01   6.04159e-03 DIIS
   @DF-RHF iter   9:  -540.23231042672285   -4.90346e-02   1.65312e-03 DIIS
   @DF-RHF iter  10:  -540.23845293502484   -6.14251e-03   8.28149e-04 DIIS
   @DF-RHF iter  11:  -540.24032743365933   -1.87450e-03   2.49586e-04 DIIS
   @DF-RHF iter  12:  -540.24056777556643   -2.40342e-04   9.45170e-05 DIIS
   @DF-RHF iter  13:  -540.24060794146112   -4.01659e-05   4.15609e-05 DIIS
   @DF-RHF iter  14:  -540.24061245825419   -4.51679e-06   2.29865e-05 DIIS
   @DF-RHF iter  15:  -540.24061336867715   -9.10423e-07   8.05995e-06 DIIS
   @DF-RHF iter  16:  -540.24061353803086   -1.69354e-07   1.95978e-06 DIIS
   @DF-RHF iter  17:  -540.24061355070705   -1.26762e-08   6.99652e-07 DIIS
   @DF-RHF iter  18:  -540.24061355185484   -1.14778e-09   2.08444e-07 DIIS
   @DF-RHF iter  19:  -540.24061355205708   -2.02249e-10   4.51633e-08 DIIS
   @DF-RHF iter  20:  -540.24061355206425   -7.16227e-12   1.23922e-08 DIIS
   @DF-RHF iter  21:  -540.24061355206470   -4.54747e-13   3.79718e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.684805     2Ap   -15.668982     3Ap   -15.650851  
       4Ap   -11.477980     5Ap   -11.346683     6Ap    -7.569637  
       7Ap    -5.419120     8Ap    -5.417613     1App   -5.417252  
       9Ap    -2.112776    10Ap    -2.112341     2App   -2.111966  
       3App   -2.110424    11Ap    -2.110406    12Ap    -1.403879  
      13Ap    -1.271382    14Ap    -1.248787    15Ap    -1.025324  
      16Ap    -0.920229    17Ap    -0.857819    18Ap    -0.816551  
      19Ap    -0.750878    20Ap    -0.731606     4App   -0.713550  
      21Ap    -0.712330    22Ap    -0.685932     5App   -0.637385  
      23Ap    -0.624897     6App   -0.505570     7App   -0.470021  
      24Ap    -0.241603    25Ap    -0.234211     8App   -0.232983  

    Virtual:                                                              

      26Ap     0.095359     9App    0.125929    27Ap     0.128287  
      28Ap     0.160313    29Ap     0.176943    30Ap     0.197345  
      10App    0.208749    31Ap     0.221898    32Ap     0.267933  
      33Ap     0.304401    34Ap     0.342195    35Ap     0.438007  
      36Ap     0.441602    37Ap     0.484446    38Ap     0.573673  
      11App    0.573744    39Ap     0.611522    40Ap     0.629968  
      12App    0.649210    41Ap     0.661736    42Ap     0.679986  
      13App    0.696775    43Ap     0.701309    44Ap     0.714624  
      45Ap     0.731473    46Ap     0.752527    14App    0.757766  
      47Ap     0.761473    15App    0.761551    48Ap     0.795458  
      49Ap     0.810518    16App    0.820576    50Ap     0.833544  
      51Ap     0.846845    52Ap     0.861107    53Ap     0.884000  
      17App    0.931154    54Ap     0.965942    18App    0.970142  
      55Ap     0.996006    56Ap     1.045296    19App    1.047174  
      57Ap     1.065151    58Ap     1.171939    59Ap     1.225082  
      60Ap     1.270153    61Ap     1.317278    20App    1.328310  
      21App    1.399119    62Ap     1.424432    22App    1.438486  
      23App    1.502902    24App    1.523114    63Ap     1.528426  
      64Ap     1.552703    65Ap     1.625259    25App    1.715068  
      26App    1.780421    66Ap     1.857795    67Ap     1.929527  
      27App    1.958823    68Ap     1.990733    28App    2.003284  
      69Ap     2.038578    29App    2.069451    70Ap     2.070556  
      71Ap     2.091423    72Ap     2.124335    73Ap     2.144813  
      30App    2.175477    74Ap     2.222590    75Ap     2.226654  
      76Ap     2.281043    77Ap     2.392798    78Ap     2.446494  
      31App    2.530006    79Ap     2.537205    80Ap     2.562846  
      81Ap     2.622078    82Ap     2.683658    32App    2.719843  
      83Ap     2.759957    33App    2.773916    34App    2.809175  
      35App    2.895074    84Ap     2.907293    36App    3.044532  
      37App    3.096997    85Ap     3.176530    38App    3.221174  
      86Ap     3.247835    87Ap     3.284038    88Ap     3.316296  
      89Ap     3.384827    90Ap     3.469562    91Ap     3.532731  
      92Ap     3.540136    93Ap     3.937048    94Ap     3.997641  
      39App   19.295526    95Ap    19.320634    96Ap    19.440399  
      97Ap    56.579029  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24061355206470

   => Energetics <=

    Nuclear Repulsion Energy =            302.9873792061526387
    One-Electron Energy =               -1449.8644352022445219
    Two-Electron Energy =                 606.6364424440272387
    Total Energy =                       -540.2406135520647013


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =  302.987379206152639

  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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4280323030E-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:  -540.37963144445223   -5.40380e+02   1.34313e-02 
   @DF-RHF iter   1:  -540.53019278415161   -1.50561e-01   4.46562e-04 
   @DF-RHF iter   2:  -540.53183283184626   -1.64005e-03   8.85333e-05 DIIS
   @DF-RHF iter   3:  -540.53197887348961   -1.46042e-04   3.62138e-05 DIIS
   @DF-RHF iter   4:  -540.53199968185459   -2.08084e-05   1.04305e-05 DIIS
   @DF-RHF iter   5:  -540.53200348012592   -3.79827e-06   3.30470e-06 DIIS
   @DF-RHF iter   6:  -540.53200377829899   -2.98173e-07   1.25503e-06 DIIS
   @DF-RHF iter   7:  -540.53200383801197   -5.97130e-08   2.60355e-07 DIIS
   @DF-RHF iter   8:  -540.53200384039792   -2.38595e-09   1.11399e-07 DIIS
   @DF-RHF iter   9:  -540.53200384070465   -3.06727e-10   2.67498e-08 DIIS
   @DF-RHF iter  10:  -540.53200384072841   -2.37605e-11   1.18013e-08 DIIS
   @DF-RHF iter  11:  -540.53200384073068   -2.27374e-12   2.90283e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.679936     2Ap   -15.667016     3Ap   -15.647836  
       4Ap   -11.473080     5Ap   -11.338515     6Ap    -7.589391  
       7Ap    -5.438055     8Ap    -5.437417     1App   -5.437241  
       9Ap    -2.132075    10Ap    -2.131859     2App   -2.131649  
       3App   -2.130915    11Ap    -2.130905    12Ap    -1.414045  
      13Ap    -1.282426    14Ap    -1.260741    15Ap    -1.032212  
      16Ap    -0.924337    17Ap    -0.855736    18Ap    -0.814340  
      19Ap    -0.747742    20Ap    -0.738206    21Ap    -0.722007  
       4App   -0.711980    22Ap    -0.682087     5App   -0.635343  
      23Ap    -0.623338     6App   -0.503954     7App   -0.469196  
      24Ap    -0.257637    25Ap    -0.249936     8App   -0.248699  

    Virtual:                                                              

      26Ap     0.016038    27Ap     0.041629    28Ap     0.063833  
      29Ap     0.083289    30Ap     0.086394     9App    0.087233  
      10App    0.102824    31Ap     0.106577    11App    0.109211  
      32Ap     0.116475    33Ap     0.118922    34Ap     0.146590  
      12App    0.154123    35Ap     0.159100    36Ap     0.164540  
      13App    0.168590    14App    0.200088    37Ap     0.200740  
      38Ap     0.204196    15App    0.210499    39Ap     0.211709  
      40Ap     0.226104    16App    0.236327    41Ap     0.241759  
      42Ap     0.246664    17App    0.249608    43Ap     0.256916  
      44Ap     0.267770    45Ap     0.277460    46Ap     0.280195  
      18App    0.280394    47Ap     0.297211    48Ap     0.304249  
      19App    0.307233    20App    0.311733    49Ap     0.315854  
      50Ap     0.323756    51Ap     0.329260    21App    0.336927  
      52Ap     0.341822    53Ap     0.353597    22App    0.357093  
      54Ap     0.365783    55Ap     0.373775    56Ap     0.386298  
      23App    0.398649    57Ap     0.404909    24App    0.415470  
      58Ap     0.417737    25App    0.426436    59Ap     0.426843  
      60Ap     0.433983    26App    0.448654    61Ap     0.453616  
      62Ap     0.458068    27App    0.465759    63Ap     0.478037  
      64Ap     0.485431    28App    0.490589    65Ap     0.499182  
      66Ap     0.510069    67Ap     0.521022    68Ap     0.528908  
      29App    0.530629    69Ap     0.535391    70Ap     0.537893  
      30App    0.550930    71Ap     0.556758    72Ap     0.567956  
      73Ap     0.570009    31App    0.581130    74Ap     0.586767  
      32App    0.602339    75Ap     0.619317    33App    0.626808  
      76Ap     0.633184    77Ap     0.636497    34App    0.642828  
      78Ap     0.653157    35App    0.664030    79Ap     0.666838  
      80Ap     0.680051    81Ap     0.688449    36App    0.700224  
      82Ap     0.718860    37App    0.729040    83Ap     0.741221  
      38App    0.778943    84Ap     0.783919    85Ap     0.800778  
      86Ap     0.818673    87Ap     0.839472    39App    0.839738  
      88Ap     0.862770    89Ap     0.866693    90Ap     0.878232  
      40App    0.887698    91Ap     0.905071    41App    0.906690  
      92Ap     0.931785    93Ap     0.955894    94Ap     0.979466  
      95Ap     1.010468    96Ap     1.018381    42App    1.035282  
      97Ap     1.039187    98Ap     1.068159    43App    1.072487  
      99Ap     1.081145   100Ap     1.097673    44App    1.107440  
     101Ap     1.128269   102Ap     1.143481   103Ap     1.159874  
      45App    1.166171    46App    1.176671   104Ap     1.186892  
     105Ap     1.190265    47App    1.200609    48App    1.230332  
     106Ap     1.245293    49App    1.262940   107Ap     1.263099  
      50App    1.265102   108Ap     1.268451   109Ap     1.279191  
      51App    1.288356   110Ap     1.290834   111Ap     1.308635  
      52App    1.316828   112Ap     1.318163    53App    1.318480  
     113Ap     1.345358    54App    1.359744   114Ap     1.398275  
      55App    1.400644   115Ap     1.409659   116Ap     1.430769  
     117Ap     1.462465    56App    1.486850   118Ap     1.489629  
     119Ap     1.490870   120Ap     1.528380   121Ap     1.549329  
      57App    1.581823   122Ap     1.591383   123Ap     1.596436  
     124Ap     1.614542    58App    1.623845   125Ap     1.648962  
      59App    1.682209   126Ap     1.688235   127Ap     1.706689  
     128Ap     1.726181   129Ap     1.738008    60App    1.744763  
     130Ap     1.792921   131Ap     1.803536    61App    1.809131  
      62App    1.829249   132Ap     1.836195    63App    1.908377  
     133Ap     1.918590    64App    1.925564   134Ap     1.961124  
      65App    1.971623   135Ap     1.995198    66App    2.009647  
     136Ap     2.039607   137Ap     2.050201   138Ap     2.071293  
     139Ap     2.102754    67App    2.102933   140Ap     2.113292  
     141Ap     2.154954   142Ap     2.178251   143Ap     2.240304  
      68App    2.284999   144Ap     2.379208   145Ap     2.444132  
     146Ap     2.509854   147Ap     2.533876   148Ap     2.583781  
     149Ap     2.654924    69App    2.678992    70App    2.727778  
     150Ap     2.754900    71App    2.806792   151Ap     2.878300  
     152Ap     2.916495   153Ap     2.952885    72App    2.987503  
     154Ap     3.018430   155Ap     3.043791   156Ap     3.069325  
      73App    3.093152   157Ap     3.094140    74App    3.120323  
     158Ap     3.151134   159Ap     3.165963   160Ap     3.186588  
      75App    3.188611    76App    3.243467    77App    3.263518  
     161Ap     3.277705    78App    3.307616   162Ap     3.319739  
     163Ap     3.367629   164Ap     3.394730    79App    3.400407  
     165Ap     3.405742    80App    3.409629    81App    3.420134  
     166Ap     3.431929    82App    3.447477   167Ap     3.456072  
      83App    3.482654   168Ap     3.485321   169Ap     3.538711  
     170Ap     3.547276   171Ap     3.584080    84App    3.586306  
      85App    3.625502   172Ap     3.626355    86App    3.627122  
      87App    3.632821   173Ap     3.641023    88App    3.652647  
     174Ap     3.659359   175Ap     3.671035   176Ap     3.691206  
     177Ap     3.700033    89App    3.717764   178Ap     3.723527  
      90App    3.740446    91App    3.765328   179Ap     3.765632  
     180Ap     3.789027   181Ap     3.819332    92App    3.856532  
     182Ap     3.870347   183Ap     3.913697    93App    3.939921  
     184Ap     3.984514    94App    4.017365   185Ap     4.041422  
     186Ap     4.060446    95App    4.071893    96App    4.131264  
     187Ap     4.157195    97App    4.165033   188Ap     4.170519  
     189Ap     4.220467    98App    4.246999   190Ap     4.252695  
      99App    4.290178   100App    4.318229   191Ap     4.324319  
     192Ap     4.341280   101App    4.341487   102App    4.368194  
     193Ap     4.368720   194Ap     4.405668   103App    4.409485  
     195Ap     4.452460   104App    4.467792   196Ap     4.471802  
     105App    4.501880   197Ap     4.543453   198Ap     4.548155  
     106App    4.559425   199Ap     4.593079   200Ap     4.621793  
     201Ap     4.656573   202Ap     4.687915   203Ap     4.704665  
     204Ap     4.722034   205Ap     4.747638   107App    4.775970  
     206Ap     4.841258   207Ap     4.925756   208Ap     4.987826  
     209Ap     5.006899   210Ap     5.029225   211Ap     5.052612  
     108App    5.090536   109App    5.110610   212Ap     5.117523  
     213Ap     5.125560   110App    5.129667   214Ap     5.146784  
     111App    5.162217   112App    5.215041   113App    5.259296  
     215Ap     5.259844   114App    5.313187   216Ap     5.367507  
     115App    5.380519   217Ap     5.382038   218Ap     5.465176  
     219Ap     5.495460   116App    5.513658   117App    5.518992  
     220Ap     5.572875   221Ap     5.616513   118App    5.635789  
     119App    5.672623   222Ap     5.675115   223Ap     5.683527  
     120App    5.726692   224Ap     5.741606   225Ap     5.796423  
     121App    5.866456   226Ap     5.894247   122App    5.919225  
     227Ap     5.941589   123App    5.956229   124App    5.986009  
     228Ap     5.994666   229Ap     6.072333   230Ap     6.114958  
     125App    6.143072   231Ap     6.163210   126App    6.207047  
     232Ap     6.223590   233Ap     6.269118   234Ap     6.298551  
     235Ap     6.448411   236Ap     6.565674   237Ap     6.726559  
     238Ap     6.858585   239Ap     6.953520   240Ap     7.110527  
     241Ap     7.175335   242Ap     7.251130   243Ap     7.302282  
     244Ap     7.444566   245Ap    24.540409   246Ap    24.840038  
     247Ap    34.144618   248Ap    34.213053   249Ap    34.665000  
     127App   35.375688   250Ap    35.388874   251Ap    35.490069  
     252Ap    43.753702   253Ap   118.860820  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53200384073068

   => Energetics <=

    Nuclear Repulsion Energy =            302.9873792061526387
    One-Electron Energy =               -1449.9590622719820203
    Two-Electron Energy =                 606.4396792250987573
    Total Energy =                       -540.5320038407306811



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:   214.1899      Y:    91.2922      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -221.3631      Y:   -93.8537      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.1732      Y:    -2.5615      Z:     0.0000     Total:     7.6168

  Dipole Moment: [D]
     X:   -18.2324      Y:    -6.5106      Z:     0.0000     Total:    19.3600


*** tstop() called on g5 at Tue Mar 12 15:44:02 2019
Module time:
	user time   =      64.84 seconds =       1.08 minutes
	system time =       0.87 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    2273.90 seconds =      37.90 minutes
	system time =      37.62 seconds =       0.63 minutes
	total time  =        812 seconds =      13.53 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:44:02 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -540.5320038407306811 [Eh]
	 Singles Energy            =      -0.0000000000000522 [Eh]
	 Same-Spin Energy          =      -0.4543545593377305 [Eh]
	 Opposite-Spin Energy      =      -1.1914847280320311 [Eh]
	 Correlation Energy        =      -1.6458392873698138 [Eh]
	 Total Energy              =    -542.1778431281004487 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1514515197792435 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4297816736384372 [Eh]
	 SCS Correlation Energy    =      -1.5812331934177328 [Eh]
	 SCS Total Energy          =    -542.1132370341483693 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:44:07 2019
Module time:
	user time   =      16.29 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2290.20 seconds =      38.17 minutes
	system time =      38.19 seconds =       0.64 minutes
	total time  =        817 seconds =      13.62 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17784312810045)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047302674834        0.000000000000        0.000000000000
        2     -542.177843128100      -81.915374558797      -81.915374558797

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.9   -81.915375
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 g5
*** at Tue Mar 12 15:44:07 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755246916E-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:   -30.96977546045593   -3.09698e+01   2.52206e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -164.65334381731097   -1.33684e+02   2.74943e-01 
   @DF-RHF iter   2:  -290.11242725834785   -1.25459e+02   1.54781e-01 DIIS
   @DF-RHF iter   3:  -295.20485049753057   -5.09242e+00   3.22147e-02 DIIS
   @DF-RHF iter   4:  -296.67733385396309   -1.47248e+00   7.91301e-03 DIIS
   @DF-RHF iter   5:  -296.72367037594137   -4.63365e-02   1.46401e-03 DIIS
   @DF-RHF iter   6:  -296.72636392298818   -2.69355e-03   1.59911e-04 DIIS
   @DF-RHF iter   7:  -296.72643323196615   -6.93090e-05   2.69988e-05 DIIS
   @DF-RHF iter   8:  -296.72643735770708   -4.12574e-06   6.25336e-06 DIIS
   @DF-RHF iter   9:  -296.72643751546337   -1.57756e-07   1.06647e-06 DIIS
   @DF-RHF iter  10:  -296.72643752041614   -4.95277e-09   2.87951e-07 DIIS
   @DF-RHF iter  11:  -296.72643752064971   -2.33570e-10   2.26594e-08 DIIS
   @DF-RHF iter  12:  -296.72643752065238   -2.67164e-12   3.18397e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436920     2Ap    -5.285440     3Ap    -5.285250  
       1App   -5.285191     4Ap    -1.978975     5Ap    -1.978929  
       2App   -1.978874     3App   -1.978668     6Ap    -1.978663  
       7Ap    -0.583709     4App   -0.105273     8Ap    -0.105147  
       9Ap    -0.104327  

    Virtual:                                                              

      10Ap     0.175226    11Ap     0.226241    12Ap     0.270964  
      13Ap     0.315847     5App    0.316558    14Ap     0.331960  
      15Ap     0.401886    16Ap     0.418460    17Ap     0.445391  
       6App    0.490633    18Ap     0.497004    19Ap     0.572264  
      20Ap     0.590200     7App    0.609258    21Ap     0.628336  
      22Ap     0.687190    23Ap     0.693848     8App    0.711391  
      24Ap     0.752557     9App    0.794202    25Ap     0.797598  
      10App    0.823815    26Ap     0.831054    27Ap     0.850510  
      28Ap     0.870084    29Ap     0.874726    11App    0.889825  
      30Ap     0.889899    12App    0.890263    31Ap     0.903810  
      13App    0.953347    32Ap     0.977815    33Ap     1.011308  
      34Ap     1.093087    35Ap     1.124998    36Ap     1.191185  
      37Ap     1.236450    38Ap     1.326531    39Ap     1.372086  
      14App    1.605918    40Ap     1.673102    41Ap     1.744284  
      42Ap     1.801554    43Ap     1.842033    44Ap     1.863378  
      45Ap     1.885976    46Ap     1.949390    15App    2.029315  
      47Ap     2.038884    16App    2.118034    48Ap     2.160297  
      17App    2.178305    49Ap     2.190615    18App    2.233913  
      50Ap     2.262002    19App    2.266609    20App    2.326068  
      51Ap     2.328808    21App    2.375365    52Ap     2.377415  
      53Ap     2.413646    54Ap     2.454958    55Ap     2.471663  
      22App    2.487581    56Ap     2.525635    23App    2.549984  
      57Ap     2.675746    58Ap     2.725110    59Ap     2.755102  
      24App    2.782452    60Ap     2.799379    25App    2.937688  
      61Ap     2.948263    26App    2.955044    62Ap     3.033186  
      63Ap     3.062657    64Ap     3.157309    27App    3.208626  
      65Ap     3.238046    66Ap     3.253629    67Ap     3.307424  
      68Ap     3.350671    69Ap     3.443430    70Ap     3.519438  
      28App    3.534116    71Ap     3.592423    72Ap     3.676394  
      73Ap     3.972556    29App    4.002944    30App    4.037424  
      31App    4.094829    32App    4.135392    33App    4.158094  
      34App    4.215540    35App    4.314259    74Ap     4.341642  
      75Ap     4.390210    36App    4.442998    76Ap     4.443412  
      37App    4.469857    77Ap     4.532362    78Ap     4.694847  
      79Ap     4.854211    80Ap     4.962914    81Ap     5.071428  
      82Ap     5.123465    38App    5.254964    83Ap     5.286529  
      84Ap     5.496914    85Ap     5.922005    86Ap     6.260257  
      87Ap     6.305645    88Ap     6.390020    89Ap     6.430847  
      39App   19.426886    90Ap    19.448924    91Ap    19.527190  
      92Ap    19.571059    93Ap    19.753110    94Ap    26.769906  
      95Ap    26.901431    96Ap    27.011300    97Ap    56.703813  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72643752065238

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2821402175496814
    Two-Electron Energy =                 228.5557026968973275
    Total Energy =                       -296.7264375206523255


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4394446074E-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:  -296.73093359642439   -2.96731e+02   1.19719e-03 
   @DF-RHF iter   1:  -296.74240913460153   -1.14755e-02   1.59507e-04 
   @DF-RHF iter   2:  -296.74344657658912   -1.03744e-03   4.98013e-05 DIIS
   @DF-RHF iter   3:  -296.74358700807045   -1.40431e-04   1.27000e-05 DIIS
   @DF-RHF iter   4:  -296.74359101132831   -4.00326e-06   4.37310e-06 DIIS
   @DF-RHF iter   5:  -296.74359160535158   -5.94023e-07   9.34620e-07 DIIS
   @DF-RHF iter   6:  -296.74359164349573   -3.81442e-08   4.65133e-07 DIIS
   @DF-RHF iter   7:  -296.74359165127947   -7.78374e-09   5.86984e-08 DIIS
   @DF-RHF iter   8:  -296.74359165151520   -2.35730e-10   9.81494e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464628     2Ap    -5.312814     1App   -5.312813  
       3Ap    -5.312812     4Ap    -2.006715     2App   -2.006712  
       5Ap    -2.006712     6Ap    -2.006708     3App   -2.006708  
       7Ap    -0.607700     4App   -0.126102     8Ap    -0.126083  
       9Ap    -0.126054  

    Virtual:                                                              

      10Ap     0.120334    11Ap     0.149457    12Ap     0.180664  
       5App    0.182995    13Ap     0.186520    14Ap     0.189003  
       6App    0.208531    15Ap     0.208755    16Ap     0.229268  
      17Ap     0.241624    18Ap     0.260305     7App    0.267710  
      19Ap     0.279267     8App    0.290245    20Ap     0.295644  
      21Ap     0.311142    22Ap     0.316094    23Ap     0.326483  
       9App    0.330078    10App    0.336872    24Ap     0.344465  
      11App    0.352993    25Ap     0.358671    12App    0.370788  
      26Ap     0.371274    27Ap     0.380935    28Ap     0.387188  
      29Ap     0.394614    30Ap     0.405396    13App    0.423269  
      31Ap     0.426614    14App    0.427886    32Ap     0.428746  
      15App    0.434923    33Ap     0.452422    34Ap     0.464303  
      35Ap     0.475085    16App    0.481982    36Ap     0.486500  
      17App    0.487196    37Ap     0.492050    38Ap     0.500917  
      39Ap     0.530584    18App    0.532129    19App    0.543179  
      40Ap     0.545481    41Ap     0.554735    20App    0.562560  
      42Ap     0.571010    43Ap     0.582738    44Ap     0.586577  
      21App    0.596927    45Ap     0.598170    22App    0.603459  
      46Ap     0.612581    47Ap     0.620448    48Ap     0.648835  
      23App    0.656011    49Ap     0.658990    50Ap     0.664997  
      51Ap     0.674848    24App    0.682121    52Ap     0.687683  
      53Ap     0.702346    25App    0.715139    54Ap     0.721584  
      26App    0.722361    27App    0.725283    55Ap     0.736263  
      56Ap     0.743649    28App    0.755667    57Ap     0.763579  
      29App    0.766866    58Ap     0.771738    59Ap     0.793890  
      30App    0.806558    60Ap     0.807256    31App    0.809972  
      61Ap     0.817285    62Ap     0.833498    63Ap     0.846112  
      64Ap     0.856015    65Ap     0.859681    32App    0.888036  
      66Ap     0.889893    67Ap     0.901035    68Ap     0.904523  
      33App    0.922470    69Ap     0.965818    34App    0.979459  
      70Ap     0.986369    35App    1.009029    71Ap     1.023452  
      72Ap     1.032075    73Ap     1.051061    74Ap     1.071782  
      75Ap     1.122888    76Ap     1.125864    36App    1.135858  
      77Ap     1.135990    78Ap     1.203563    79Ap     1.226304  
      80Ap     1.274977    37App    1.334312    81Ap     1.337898  
      82Ap     1.361333    38App    1.386792    83Ap     1.386974  
      39App    1.388731    84Ap     1.394105    40App    1.394796  
      85Ap     1.413616    41App    1.415049    42App    1.427839  
      86Ap     1.436595    87Ap     1.442705    88Ap     1.456723  
      89Ap     1.458594    43App    1.469009    90Ap     1.483516  
      44App    1.499961    91Ap     1.503156    45App    1.507208  
      92Ap     1.520264    46App    1.541825    93Ap     1.543547  
      94Ap     1.568025    95Ap     1.591495    96Ap     1.596409  
      47App    1.609663    97Ap     1.615027    48App    1.627413  
      98Ap     1.643683    99Ap     1.661991    49App    1.663904  
     100Ap     1.671831   101Ap     1.688380    50App    1.697320  
      51App    1.703521   102Ap     1.711882   103Ap     1.721163  
      52App    1.727430   104Ap     1.735888   105Ap     1.752179  
      53App    1.765074   106Ap     1.785596   107Ap     1.792104  
      54App    1.813993   108Ap     1.828054   109Ap     1.851135  
     110Ap     1.868204   111Ap     1.888093   112Ap     1.904849  
      55App    1.906322   113Ap     1.911811   114Ap     1.935496  
     115Ap     1.955120    56App    1.961771    57App    2.030241  
     116Ap     2.032624    58App    2.034377   117Ap     2.044494  
      59App    2.050561   118Ap     2.083273   119Ap     2.097999  
     120Ap     2.125235   121Ap     2.156036    60App    2.169345  
     122Ap     2.222324   123Ap     2.231999    61App    2.244508  
     124Ap     2.282055    62App    2.287217   125Ap     2.391324  
     126Ap     2.457199    63App    2.473517    64App    2.499480  
     127Ap     2.507675   128Ap     2.526066   129Ap     2.568417  
     130Ap     2.602842   131Ap     2.611416    65App    2.697304  
     132Ap     2.707924    66App    2.776352   133Ap     2.811755  
     134Ap     2.888697   135Ap     2.972803   136Ap     3.004115  
     137Ap     3.152221   138Ap     3.206954   139Ap     3.208861  
     140Ap     3.331069   141Ap     3.366014   142Ap     3.568789  
     143Ap     3.608681    67App    3.718017    68App    3.749319  
     144Ap     3.749618    69App    3.751096   145Ap     3.752770  
      70App    3.766625   146Ap     3.768933   147Ap     3.792851  
      71App    3.796918   148Ap     3.815590    72App    3.842486  
      73App    3.923004   149Ap     3.930432    74App    3.944162  
      75App    3.953470    76App    3.997277   150Ap     4.001753  
     151Ap     4.028852    77App    4.031101    78App    4.112837  
      79App    4.115530   152Ap     4.139066   153Ap     4.140402  
     154Ap     4.165317   155Ap     4.230031   156Ap     4.254747  
      80App    4.269987   157Ap     4.298091   158Ap     4.319457  
      81App    4.337009   159Ap     4.338243   160Ap     4.417429  
      82App    4.418371    83App    4.457216   161Ap     4.472916  
      84App    4.487257   162Ap     4.497474   163Ap     4.542024  
      85App    4.574018   164Ap     4.595410   165Ap     4.648772  
      86App    4.681538   166Ap     4.685507    87App    4.690117  
     167Ap     4.694122    88App    4.719290    89App    4.743690  
     168Ap     4.750232   169Ap     4.773925    90App    4.789567  
      91App    4.795085   170Ap     4.797666   171Ap     4.821646  
     172Ap     4.831294   173Ap     4.872257    92App    4.878030  
      93App    4.884524   174Ap     4.897187    94App    4.927930  
      95App    4.933541   175Ap     4.940262    96App    4.954626  
     176Ap     4.955077    97App    4.967749   177Ap     4.975319  
      98App    4.982256   178Ap     4.999273    99App    5.015145  
     179Ap     5.024300   180Ap     5.053728   181Ap     5.060250  
     182Ap     5.095769   100App    5.106679   183Ap     5.138860  
     101App    5.146318   184Ap     5.159468   185Ap     5.178416  
     102App    5.217417   186Ap     5.246712   187Ap     5.268573  
     188Ap     5.281125   103App    5.324099   189Ap     5.340897  
     190Ap     5.372642   191Ap     5.419172   192Ap     5.479234  
     193Ap     5.509912   104App    5.527895   194Ap     5.545866  
     195Ap     5.580274   196Ap     5.624160   197Ap     5.661538  
     198Ap     5.721947   199Ap     5.830292   200Ap     5.883327  
     201Ap     5.905786   202Ap     5.970929   203Ap     5.991317  
     105App    6.013932   106App    6.129798   204Ap     6.131566  
     205Ap     6.243431   206Ap     6.263455   107App    6.275851  
     108App    6.362508   207Ap     6.399613   109App    6.420308  
     110App    6.509217   111App    6.518187   208Ap     6.521243  
     112App    6.567606   209Ap     6.608638   113App    6.653652  
     210Ap     6.665124   114App    6.810526   211Ap     6.818218  
     212Ap     6.838042   115App    6.843351   213Ap     6.983413  
     214Ap     7.024778   116App    7.105239   215Ap     7.163259  
     216Ap     7.185792   117App    7.254532   118App    7.348608  
     217Ap     7.359883   119App    7.387368   120App    7.430259  
     121App    7.470194   122App    7.476078   218Ap     7.506278  
     123App    7.570084   124App    7.618893   219Ap     7.648529  
     220Ap     7.721354   125App    7.796715   221Ap     7.888592  
     126App    7.934454   222Ap     7.977607   223Ap     8.000974  
     224Ap     8.106735   225Ap     8.148694   226Ap     8.234313  
     227Ap     8.384489   228Ap     8.430563   229Ap     8.742591  
     230Ap     8.769041   231Ap     8.889840   232Ap     8.904437  
     233Ap     8.996757   234Ap     9.477584   235Ap     9.527024  
     236Ap     9.565923   237Ap     9.639312   238Ap     9.871956  
     239Ap     9.891077   240Ap    11.520863   241Ap    11.718954  
     242Ap    14.990901   243Ap    15.051265   244Ap    15.407675  
     127App   35.500042   245Ap    35.511419   246Ap    35.597655  
     247Ap    43.853572   248Ap    67.424739   249Ap    67.602172  
     250Ap    94.748288   251Ap    94.831612   252Ap    95.301069  
     253Ap   118.979265  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359165151520

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6420635245444828
    Two-Electron Energy =                 227.8984718730292798
    Total Energy =                       -296.7435916515152030



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:   218.9062      Y:    91.5685      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -227.6639      Y:   -95.2321      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.7577      Y:    -3.6635      Z:     0.0000     Total:     9.4931

  Dipole Moment: [D]
     X:   -22.2599      Y:    -9.3118      Z:     0.0000     Total:    24.1291


*** tstop() called on g5 at Tue Mar 12 15:44:26 2019
Module time:
	user time   =      55.03 seconds =       0.92 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2345.94 seconds =      39.10 minutes
	system time =      38.76 seconds =       0.65 minutes
	total time  =        836 seconds =      13.93 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:44:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -296.7435916515152030 [Eh]
	 Singles Energy            =      -0.0000000000002384 [Eh]
	 Same-Spin Energy          =      -0.2120567363593371 [Eh]
	 Opposite-Spin Energy      =      -0.3813975301885805 [Eh]
	 Correlation Energy        =      -0.5934542665481559 [Eh]
	 Total Energy              =    -297.3370459180633816 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706855787864457 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4576770362262965 [Eh]
	 SCS Correlation Energy    =      -0.5283626150129805 [Eh]
	 SCS Total Energy          =    -297.2719542665281551 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:44:29 2019
Module time:
	user time   =      11.91 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    2357.85 seconds =      39.30 minutes
	system time =      39.13 seconds =       0.65 minutes
	total time  =        839 seconds =      13.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33704591806338)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:44:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755246916E-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:  -241.09118836125927   -2.41091e+02   8.20848e-02 
   @DF-RHF iter   1:  -243.22966597919702   -2.13848e+00   1.04920e-02 
   @DF-RHF iter   2:  -243.36113809594642   -1.31472e-01   4.31896e-03 DIIS
   @DF-RHF iter   3:  -243.38504022386826   -2.39021e-02   9.98190e-04 DIIS
   @DF-RHF iter   4:  -243.38730849653462   -2.26827e-03   2.53977e-04 DIIS
   @DF-RHF iter   5:  -243.38745868034874   -1.50184e-04   9.35025e-05 DIIS
   @DF-RHF iter   6:  -243.38748365815871   -2.49778e-05   2.09767e-05 DIIS
   @DF-RHF iter   7:  -243.38748490898769   -1.25083e-06   5.92170e-06 DIIS
   @DF-RHF iter   8:  -243.38748499769741   -8.87097e-08   1.58602e-06 DIIS
   @DF-RHF iter   9:  -243.38748500434744   -6.65003e-09   4.46151e-07 DIIS
   @DF-RHF iter  10:  -243.38748500493102   -5.83583e-10   1.55766e-07 DIIS
   @DF-RHF iter  11:  -243.38748500499696   -6.59384e-11   4.40628e-08 DIIS
   @DF-RHF iter  12:  -243.38748500500344   -6.48015e-12   1.73160e-08 DIIS
   @DF-RHF iter  13:  -243.38748500500415   -7.10543e-13   5.94893e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793836     2Ap   -15.792124     3Ap   -15.792026  
       4Ap   -11.601081     5Ap   -11.447496     6Ap    -1.525451  
       7Ap    -1.389832     8Ap    -1.375716     9Ap    -1.136073  
      10Ap    -1.037860    11Ap    -0.979945    12Ap    -0.940640  
      13Ap    -0.865162    14Ap    -0.861587     1App   -0.827963  
      15Ap    -0.801280     2App   -0.746786    16Ap    -0.727889  
       3App   -0.623834     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.028906     5App    0.006748    18Ap     0.009798  
      19Ap     0.027237    20Ap     0.042889    21Ap     0.074513  
      22Ap     0.096482    23Ap     0.112030     6App    0.116575  
      24Ap     0.118585     7App    0.147479    25Ap     0.153617  
      26Ap     0.194544    27Ap     0.212277    28Ap     0.256181  
      29Ap     0.315653    30Ap     0.330514    31Ap     0.369757  
       8App    0.470430    32Ap     0.497187    33Ap     0.520526  
       9App    0.533856    34Ap     0.545537    35Ap     0.566168  
      36Ap     0.578138    37Ap     0.697096    38Ap     0.701320  
      10App    0.723508    39Ap     0.724648    40Ap     0.743170  
      41Ap     0.777871    42Ap     0.804202    11App    0.817673  
      12App    0.839235    43Ap     0.856673    44Ap     0.881729  
      45Ap     0.899225    46Ap     0.922951    13App    0.926814  
      47Ap     0.942748    14App    0.959627    48Ap     0.963281  
      15App    0.963734    49Ap     0.975251    50Ap     1.045577  
      16App    1.065432    51Ap     1.084789    52Ap     1.099116  
      53Ap     1.116282    54Ap     1.193474    55Ap     1.214550  
      17App    1.219675    18App    1.288978    19App    1.300479  
      56Ap     1.301559    20App    1.378131    21App    1.398008  
      57Ap     1.406201    58Ap     1.434583    59Ap     1.516818  
      22App    1.618358    23App    1.666596    60Ap     1.744770  
      61Ap     1.793038    24App    1.849566    62Ap     1.882822  
      25App    1.891303    63Ap     1.929108    26App    1.939935  
      64Ap     1.952307    65Ap     1.977169    66Ap     2.006508  
      67Ap     2.016904    27App    2.066019    68Ap     2.095267  
      69Ap     2.106390    70Ap     2.165121    71Ap     2.271524  
      72Ap     2.333518    73Ap     2.421841    28App    2.423635  
      74Ap     2.431550    75Ap     2.508143    76Ap     2.565032  
      29App    2.595325    77Ap     2.637918    30App    2.652909  
      31App    2.686414    32App    2.778290    78Ap     2.802495  
      33App    2.927613    34App    2.972908    79Ap     3.068579  
      35App    3.115652    80Ap     3.138692    81Ap     3.165823  
      82Ap     3.182867    83Ap     3.264758    84Ap     3.344932  
      85Ap     3.398519    86Ap     3.421687    87Ap     3.809543  
      88Ap     3.874916    36App    7.712678    89Ap     7.722032  
      90Ap     7.768542    91Ap     9.176969    37App   10.143295  
      92Ap    10.144053    38App   10.144112    93Ap    10.146776  
      94Ap    10.198633    39App   53.927811    95Ap    53.966592  
      96Ap    54.177539    97Ap   128.415933  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38748500500415

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390614834182998
    Two-Electron Energy =                 266.1085445940867658
    Total Energy =                       -243.3874850050041800


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [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: ANONYMOUSABAFC146
    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: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    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 ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 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 1.4394446074E-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:  -243.52192527588983   -2.43522e+02   1.33743e-02 
   @DF-RHF iter   1:  -243.66290667427285   -1.40981e-01   4.22701e-04 
   @DF-RHF iter   2:  -243.66384138665822   -9.34712e-04   7.48672e-05 DIIS
   @DF-RHF iter   3:  -243.66390494093650   -6.35543e-05   2.75821e-05 DIIS
   @DF-RHF iter   4:  -243.66391439531725   -9.45438e-06   7.08219e-06 DIIS
   @DF-RHF iter   5:  -243.66391535332323   -9.58006e-07   1.82804e-06 DIIS
   @DF-RHF iter   6:  -243.66391540490628   -5.15830e-08   6.79754e-07 DIIS
   @DF-RHF iter   7:  -243.66391541361094   -8.70466e-09   1.36100e-07 DIIS
   @DF-RHF iter   8:  -243.66391541395626   -3.45324e-10   5.53599e-08 DIIS
   @DF-RHF iter   9:  -243.66391541401407   -5.78098e-11   1.33954e-08 DIIS
   @DF-RHF iter  10:  -243.66391541401953   -5.45697e-12   5.26317e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787260  
       4Ap   -11.595729     5Ap   -11.440119     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745551    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084593    18Ap    -0.059367    19Ap    -0.056107  
       5App   -0.044824    20Ap    -0.033874    21Ap    -0.028794  
      22Ap    -0.010753     6App   -0.010201    23Ap    -0.007418  
      24Ap     0.007413     7App    0.018602    25Ap     0.032150  
      26Ap     0.043186     8App    0.047355    27Ap     0.053781  
       9App    0.062730    28Ap     0.064317    10App    0.072221  
      29Ap     0.075656    30Ap     0.088389    11App    0.092402  
      31Ap     0.098586    12App    0.115795    32Ap     0.119559  
      33Ap     0.122040    13App    0.124983    34Ap     0.130490  
      35Ap     0.135460    14App    0.142324    36Ap     0.154076  
      37Ap     0.160684    38Ap     0.169961    39Ap     0.175905  
      15App    0.178935    40Ap     0.182750    16App    0.188150  
      17App    0.197810    41Ap     0.204051    42Ap     0.212275  
      43Ap     0.217604    44Ap     0.226514    18App    0.233768  
      45Ap     0.236838    46Ap     0.241133    19App    0.258722  
      47Ap     0.261645    48Ap     0.266759    49Ap     0.274828  
      50Ap     0.291559    20App    0.293622    51Ap     0.300460  
      21App    0.313826    52Ap     0.315970    53Ap     0.328263  
      22App    0.330286    23App    0.341941    54Ap     0.348527  
      55Ap     0.357280    56Ap     0.368734    57Ap     0.373090  
      24App    0.385859    58Ap     0.400151    59Ap     0.405821  
      60Ap     0.416624    25App    0.420664    61Ap     0.422113  
      62Ap     0.427844    63Ap     0.430859    26App    0.441533  
      64Ap     0.454360    65Ap     0.457664    66Ap     0.474123  
      27App    0.478729    67Ap     0.509857    68Ap     0.522925  
      69Ap     0.528758    28App    0.535763    29App    0.539173  
      30App    0.559517    70Ap     0.563572    71Ap     0.573793  
      31App    0.584260    72Ap     0.586294    32App    0.598011  
      33App    0.605217    73Ap     0.613605    74Ap     0.622768  
      34App    0.628995    75Ap     0.640953    76Ap     0.655893  
      77Ap     0.665079    35App    0.666704    78Ap     0.700046  
      79Ap     0.700760    80Ap     0.731268    36App    0.738296  
      81Ap     0.745611    82Ap     0.758462    83Ap     0.763257  
      84Ap     0.770262    37App    0.770785    38App    0.792722  
      85Ap     0.793838    86Ap     0.822463    87Ap     0.838809  
      88Ap     0.869615    89Ap     0.886892    90Ap     0.918843  
      39App    0.927749    91Ap     0.956232    92Ap     0.956573  
      40App    0.963561    93Ap     0.979983    41App    0.983738  
      94Ap     1.002039    95Ap     1.018319    96Ap     1.024118  
      97Ap     1.050094    42App    1.056163    43App    1.065433  
      98Ap     1.077581    44App    1.089572    45App    1.113807  
      99Ap     1.127098   100Ap     1.133105    46App    1.171825  
     101Ap     1.176682    47App    1.205844   102Ap     1.207193  
     103Ap     1.229056    48App    1.243823   104Ap     1.265213  
     105Ap     1.288239    49App    1.289763   106Ap     1.306328  
     107Ap     1.340334    50App    1.371836   108Ap     1.380784  
     109Ap     1.386402   110Ap     1.413207   111Ap     1.438497  
     112Ap     1.466549   113Ap     1.493879    51App    1.506786  
     114Ap     1.520496    52App    1.561609   115Ap     1.569388  
     116Ap     1.598481   117Ap     1.619828   118Ap     1.634050  
      53App    1.639814   119Ap     1.679681    54App    1.683629  
      55App    1.715342   120Ap     1.731782   121Ap     1.841327  
      56App    1.843876    57App    1.849597    58App    1.856658  
     122Ap     1.857578    59App    1.860694   123Ap     1.866405  
     124Ap     1.884143    60App    1.892287    61App    1.909186  
     125Ap     1.913428   126Ap     1.926684   127Ap     1.937752  
     128Ap     1.948075   129Ap     1.954199    62App    1.981998  
     130Ap     1.992095   131Ap     2.002850   132Ap     2.026382  
     133Ap     2.053314   134Ap     2.109933    63App    2.174813  
      64App    2.191677   135Ap     2.198975    65App    2.202765  
     136Ap     2.238265   137Ap     2.268034   138Ap     2.286726  
     139Ap     2.346434   140Ap     2.400463   141Ap     2.413758  
     142Ap     2.465011   143Ap     2.534958    66App    2.557547  
      67App    2.604548   144Ap     2.642492    68App    2.690506  
     145Ap     2.765992   146Ap     2.803107   147Ap     2.837929  
      69App    2.884186   148Ap     2.899533   149Ap     2.934887  
     150Ap     2.944983   151Ap     2.975839    70App    2.992010  
      71App    3.005592   152Ap     3.036678   153Ap     3.047099  
     154Ap     3.062837    72App    3.065920    73App    3.139183  
      74App    3.158169   155Ap     3.161224    75App    3.186484  
     156Ap     3.207848   157Ap     3.247387   158Ap     3.277712  
      76App    3.281492   159Ap     3.284445    77App    3.296224  
      78App    3.299289   160Ap     3.317476    79App    3.326126  
     161Ap     3.340837    80App    3.356925   162Ap     3.368923  
     163Ap     3.420966   164Ap     3.434454   165Ap     3.464354  
      81App    3.486779    82App    3.523343   166Ap     3.552031  
     167Ap     3.572507   168Ap     3.588335    83App    3.590386  
      84App    3.630570   169Ap     3.639954    85App    3.658285  
     170Ap     3.664315   171Ap     3.699424    86App    3.735407  
     172Ap     3.746781   173Ap     3.802062    87App    3.823087  
     174Ap     3.877493    88App    3.902250   175Ap     3.931192  
      89App    3.933202   176Ap     3.944439    90App    4.019813  
     177Ap     4.033233    91App    4.042704   178Ap     4.053156  
     179Ap     4.099864    92App    4.124557   180Ap     4.132465  
      93App    4.180048   181Ap     4.182920    94App    4.206329  
      95App    4.216783   182Ap     4.217108   183Ap     4.233866  
      96App    4.239037   184Ap     4.252070   185Ap     4.284341  
      97App    4.288692   186Ap     4.317582    98App    4.347549  
     187Ap     4.357465    99App    4.388476   188Ap     4.429315  
     189Ap     4.434575   100App    4.454909   190Ap     4.472993  
     191Ap     4.507442   192Ap     4.534134   193Ap     4.566907  
     194Ap     4.584839   195Ap     4.605063   196Ap     4.632261  
     101App    4.671141   197Ap     4.715957   198Ap     4.826627  
     199Ap     4.874703   200Ap     4.918236   201Ap     4.944620  
     202Ap     4.960767   102App    4.976455   103App    4.981147  
     203Ap     4.995756   104App    5.015860   204Ap     5.028788  
     105App    5.043570   106App    5.081431   205Ap     5.121402  
     107App    5.143204   108App    5.202150   206Ap     5.249715  
     109App    5.271183   207Ap     5.273484   208Ap     5.336768  
     209Ap     5.386480   110App    5.394992   111App    5.400815  
     210Ap     5.458440   211Ap     5.499943   112App    5.515944  
     212Ap     5.556973   213Ap     5.566591   113App    5.571197  
     114App    5.611339   214Ap     5.633925   215Ap     5.677021  
     115App    5.745004   216Ap     5.780279   116App    5.795773  
     217Ap     5.820807   117App    5.851322   118App    5.866802  
     218Ap     5.886663   219Ap     5.943015   220Ap     5.987769  
     119App    6.012906   221Ap     6.038993   120App    6.085588  
     222Ap     6.108740   223Ap     6.150275   224Ap     6.176341  
     225Ap     6.321658   226Ap     6.442365   227Ap     6.601266  
     228Ap     6.739486   229Ap     6.823414   230Ap     6.975298  
     231Ap     7.051163   232Ap     7.132275   233Ap     7.168485  
     234Ap     7.319651   121App   10.021687   235Ap    10.036509  
     122App   10.077787   236Ap    10.078122   123App   10.078492  
     237Ap    10.083608   124App   10.088848   238Ap    10.100393  
     239Ap    10.108283   240Ap    10.164668   125App   12.556648  
     241Ap    12.562840   126App   12.569079   242Ap    12.611169  
     243Ap    12.657553   244Ap    17.015116   245Ap    24.417791  
     246Ap    24.737490   247Ap    34.027546   248Ap    34.082095  
     249Ap    34.540593   127App   84.012835   250Ap    84.026132  
     251Ap    84.125674   252Ap    88.216132   253Ap   288.983951  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391541401953

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987654607728018
    Two-Electron Energy =                 266.3918181624259205
    Total Energy =                       -243.6639154140195274



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:44:49 2019
Module time:
	user time   =      59.85 seconds =       1.00 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    2417.73 seconds =      40.30 minutes
	system time =      39.88 seconds =       0.66 minutes
	total time  =        859 seconds =      14.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:44:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 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: (ANONYMOUSABAFC146 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          =    -243.6639154140195274 [Eh]
	 Singles Energy            =      -0.0000000000001110 [Eh]
	 Same-Spin Energy          =      -0.2392969631817137 [Eh]
	 Opposite-Spin Energy      =      -0.8067957992702460 [Eh]
	 Correlation Energy        =      -1.0460927624520708 [Eh]
	 Total Energy              =    -244.7100081764716037 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797656543939046 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681549591242952 [Eh]
	 SCS Correlation Energy    =      -1.0479206135183108 [Eh]
	 SCS Total Energy          =    -244.7118360275378279 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:44:53 2019
Module time:
	user time   =      13.05 seconds =       0.22 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2430.79 seconds =      40.51 minutes
	system time =      40.38 seconds =       0.67 minutes
	total time  =        863 seconds =      14.38 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71000817647160)

   ==> 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 g5
*** at Tue Mar 12 15:44:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =  300.848212709405914

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755246916E-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:  -288.41782142647969   -2.88418e+02   2.54054e-01 
   @DF-RHF iter   1:  -427.01352728116984   -1.38596e+02   2.50313e-01 
   @DF-RHF iter   2:  -416.30980016432471    1.07037e+01   2.07303e-01 DIIS
   @DF-RHF iter   3:  -495.26215555229527   -7.89524e+01   1.36367e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.14278229668082    3.11194e+01   1.02091e-01 DIIS
   @DF-RHF iter   5:  -514.71044829956304   -5.05677e+01   8.83747e-02 DIIS
   @DF-RHF iter   6:  -521.44507762937405   -6.73463e+00   6.39560e-02 DIIS
   @DF-RHF iter   7:  -539.49801152031182   -1.80529e+01   2.12844e-02 DIIS
   @DF-RHF iter   8:  -540.16949652903986   -6.71485e-01   6.31834e-03 DIIS
   @DF-RHF iter   9:  -540.22683801638175   -5.73415e-02   1.92250e-03 DIIS
   @DF-RHF iter  10:  -540.23502948842713   -8.19147e-03   9.99017e-04 DIIS
   @DF-RHF iter  11:  -540.23767627977611   -2.64679e-03   3.18015e-04 DIIS
   @DF-RHF iter  12:  -540.23803731757084   -3.61038e-04   1.16023e-04 DIIS
   @DF-RHF iter  13:  -540.23809291388295   -5.55963e-05   3.88860e-05 DIIS
   @DF-RHF iter  14:  -540.23809811486535   -5.20098e-06   1.51981e-05 DIIS
   @DF-RHF iter  15:  -540.23809854770673   -4.32841e-07   5.24411e-06 DIIS
   @DF-RHF iter  16:  -540.23809862934490   -8.16382e-08   1.81574e-06 DIIS
   @DF-RHF iter  17:  -540.23809863979784   -1.04529e-08   6.03794e-07 DIIS
   @DF-RHF iter  18:  -540.23809864062025   -8.22411e-10   1.63321e-07 DIIS
   @DF-RHF iter  19:  -540.23809864074497   -1.24714e-10   3.88117e-08 DIIS
   @DF-RHF iter  20:  -540.23809864075088   -5.91172e-12   9.35060e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.687183     2Ap   -15.671731     3Ap   -15.654923  
       4Ap   -11.480921     5Ap   -11.348470     6Ap    -7.566666  
       7Ap    -5.416133     8Ap    -5.414624     1App   -5.414300  
       9Ap    -2.109771    10Ap    -2.109332     2App   -2.108994  
       3App   -2.107444    11Ap    -2.107429    12Ap    -1.406675  
      13Ap    -1.273906    14Ap    -1.252030    15Ap    -1.027547  
      16Ap    -0.922798    17Ap    -0.860550    18Ap    -0.819518  
      19Ap    -0.753332    20Ap    -0.733311     4App   -0.715917  
      21Ap    -0.710735    22Ap    -0.688420     5App   -0.639660  
      23Ap    -0.626753     6App   -0.508245     7App   -0.473055  
      24Ap    -0.237957    25Ap    -0.231168     8App   -0.230077  

    Virtual:                                                              

      26Ap     0.093476     9App    0.123250    27Ap     0.126402  
      28Ap     0.158050    29Ap     0.174697    30Ap     0.194629  
      10App    0.207158    31Ap     0.219629    32Ap     0.262330  
      33Ap     0.301288    34Ap     0.338864    35Ap     0.435290  
      36Ap     0.438996    37Ap     0.482008    11App    0.571924  
      38Ap     0.573249    39Ap     0.609160    40Ap     0.627775  
      12App    0.646894    41Ap     0.659356    42Ap     0.677331  
      13App    0.699551    43Ap     0.701828    44Ap     0.716788  
      45Ap     0.730788    46Ap     0.755920    14App    0.761146  
      47Ap     0.764412    15App    0.764509    48Ap     0.793689  
      49Ap     0.808438    50Ap     0.818183    16App    0.818902  
      51Ap     0.844409    52Ap     0.857415    53Ap     0.881489  
      17App    0.928712    54Ap     0.963158    18App    0.966570  
      55Ap     0.991888    56Ap     1.041954    19App    1.044413  
      57Ap     1.060752    58Ap     1.162975    59Ap     1.221886  
      60Ap     1.260081    61Ap     1.314365    20App    1.326226  
      21App    1.396925    62Ap     1.421034    22App    1.434640  
      23App    1.499864    24App    1.520008    63Ap     1.525594  
      64Ap     1.549723    65Ap     1.622838    25App    1.713450  
      26App    1.778118    66Ap     1.855471    67Ap     1.924576  
      27App    1.956689    68Ap     1.988558    28App    2.000938  
      69Ap     2.036294    29App    2.066114    70Ap     2.067742  
      71Ap     2.088851    72Ap     2.121690    73Ap     2.139569  
      30App    2.173294    74Ap     2.218099    75Ap     2.223956  
      76Ap     2.278533    77Ap     2.389996    78Ap     2.444154  
      31App    2.528026    79Ap     2.534911    80Ap     2.559208  
      81Ap     2.619394    82Ap     2.680632    32App    2.716915  
      83Ap     2.756660    33App    2.771211    34App    2.806003  
      35App    2.892507    84Ap     2.905189    36App    3.041891  
      37App    3.094008    85Ap     3.174306    38App    3.219123  
      86Ap     3.245620    87Ap     3.281367    88Ap     3.312649  
      89Ap     3.381581    90Ap     3.466372    91Ap     3.527824  
      92Ap     3.537014    93Ap     3.933989    94Ap     3.994424  
      39App   19.298122    95Ap    19.320195    96Ap    19.438456  
      97Ap    56.574173  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23809864075088

   => Energetics <=

    Nuclear Repulsion Energy =            300.8482127094059138
    One-Electron Energy =               -1445.5534698759397543
    Two-Electron Energy =                 604.4671585257829065
    Total Energy =                       -540.2380986407508772


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    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 Referen