-----------------------------------------------------------------------
          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: Thursday, 25 October 2018 02:40PM

    Process ID: 25009
    Host:       glados
    PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4
    Memory:     500.0 MiB
    Threads:    1
    
  ==> Input File <==

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

molecule dimer {
1 1
 C1      0.000000    0.513942    0.000000
 N2      0.628754    1.703580    0.000000
 H3      0.109407    2.571793    0.000000
 H4      1.638743    1.762759    0.000000
 N5     -1.342220    0.473050    0.000000
 H6     -1.890262    1.323784    0.000000
 H7     -1.839824   -0.407373    0.000000
 N8      0.700723   -0.623756    0.000000
 H9      1.712010   -0.555355    0.000000
 C10     0.085273   -1.957243    0.000000
 H11     0.892679   -2.697454    0.000000
 H12    -0.522596   -2.104233    0.905528
 H13    -0.522596   -2.104233   -0.905528
--
-1 1
 i   N8   R   H9   90.0   C1   90.0
}


# set the scan variable of R above, ex: distance, manually/automatically assign
# ----------------------------------------------------------------
def frange(start, stop, step):    ## do not change the section of def frange
	i = start
	while i < stop:
		yield i
		i += step
# ----------------------------------------------------------------
# Rvals=[2.5, 3.0, 4.0]           ## manually assign the variable, ex: distance at 2.5, 3.0 and 4.0 anstrom
Rvals=[]
#for j in frange(2.0, 6.0, 0.1):   ##  automatically assign the variable; the endpoint will not be performed
#for j in frange(2.0, 3.0, 0.1):   ## Just testing as the difficulty to converge is over 3.0 angstrom !! VERDICT : IT ENDS SUCCESSFULLY ##  automatically assign the variable; the endpoint will not be performed
for j in frange(3.0, 5.0, 0.1):   ## Just testing as the difficulty to converge is over 3.0 angstrom ##  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-tzvpd
   assign Li  def2-tzvpd
   assign Be  def2-tzvpd
   assign C   def2-tzvpd
   assign N   def2-tzvpd
   assign O   def2-tzvpd
   assign F   def2-tzvpd

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

   assign K   def2-tzvpd
   assign Ca  def2-tzvpd
   assign Br  def2-tzvpd
   assign I   def2-tzvpd

}


set guess sad
set scf_type df
set maxiter 500
#set diis false # When I set it, there is no convergence from step 1 but without it we get to a distance of 3.1Angstrom.  
set soscf true
set soscf_max_iter 15
set soscf_conv 1.e-4
set freeze_core false   ## false for ions
####cp("df-mp2")   ## moved to below


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

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


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

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



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

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

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

Molecule: Setting geometry variable R to 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 glados
*** at Thu Oct 25 14:40:12 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.699 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Disk
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.4770
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4685050996E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.80600588207216    3.52806e+02   8.68926e-02 
   @DF-RHF iter   1:   -54.75511414444442   -4.07561e+02   4.33408e-02 
   @DF-RHF iter   2:  -256.82821890539941   -2.02073e+02   2.97281e-02 DIIS
   @DF-RHF iter   3:  -294.73805250086298   -3.79098e+01   7.07049e-03 DIIS
   @DF-RHF iter   4:  -296.71297166211389   -1.97492e+00   7.75975e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74349240032512   -3.05207e-02   2.22061e-05 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74357661402178   -8.42137e-05   1.65547e-07 SOSCF, nmicro = 9
   @DF-RHF iter   7:  -296.74357662064835   -6.62658e-09   2.05612e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464618     2A     -5.312802     3A     -5.312801  
       4A     -5.312801     5A     -2.006700     6A     -2.006699  
       7A     -2.006699     8A     -2.006695     9A     -2.006695  
      10A     -0.607676    11A     -0.126068    12A     -0.126054  
      13A     -0.126029  

    Virtual:                                                              

      14A      0.150467    15A      0.170801    16A      0.172790  
      17A      0.177680    18A      0.190124    19A      0.205346  
      20A      0.214689    21A      0.239343    22A      0.240853  
      23A      0.276399    24A      0.284083    25A      0.295720  
      26A      0.304697    27A      0.310334    28A      0.318515  
      29A      0.331577    30A      0.339390    31A      0.343458  
      32A      0.364708    33A      0.375237    34A      0.383464  
      35A      0.384228    36A      0.387942    37A      0.400551  
      38A      0.406958    39A      0.410097    40A      0.415382  
      41A      0.418425    42A      0.432307    43A      0.440194  
      44A      0.441902    45A      0.444885    46A      0.459386  
      47A      0.461157    48A      0.483648    49A      0.488605  
      50A      0.497612    51A      0.506159    52A      0.509921  
      53A      0.519312    54A      0.538822    55A      0.540708  
      56A      0.553273    57A      0.561261    58A      0.568927  
      59A      0.580088    60A      0.590724    61A      0.597638  
      62A      0.604452    63A      0.612075    64A      0.613471  
      65A      0.621877    66A      0.632570    67A      0.635697  
      68A      0.641338    69A      0.662591    70A      0.669588  
      71A      0.679051    72A      0.688567    73A      0.704307  
      74A      0.723140    75A      0.726590    76A      0.732429  
      77A      0.738117    78A      0.748290    79A      0.763234  
      80A      0.765633    81A      0.770463    82A      0.787628  
      83A      0.796516    84A      0.819419    85A      0.822426  
      86A      0.828068    87A      0.835527    88A      0.838800  
      89A      0.848724    90A      0.865346    91A      0.870224  
      92A      0.885803    93A      0.897485    94A      0.915769  
      95A      0.927629    96A      0.939216    97A      0.941206  
      98A      0.952953    99A      0.963753   100A      0.973099  
     101A      0.997709   102A      1.020964   103A      1.024565  
     104A      1.034781   105A      1.036317   106A      1.060664  
     107A      1.076902   108A      1.091753   109A      1.107341  
     110A      1.140071   111A      1.145504   112A      1.183199  
     113A      1.199546   114A      1.250096   115A      1.268638  
     116A      1.305660   117A      1.378140   118A      1.399671  
     119A      1.403664   120A      1.417337   121A      1.422104  
     122A      1.431582   123A      1.445042   124A      1.453751  
     125A      1.464967   126A      1.478274   127A      1.490453  
     128A      1.529896   129A      1.561722   130A      1.578720  
     131A      1.605181   132A      1.607261   133A      1.624734  
     134A      1.647321   135A      1.660600   136A      1.670792  
     137A      1.683102   138A      1.699366   139A      1.733201  
     140A      1.758884   141A      1.769811   142A      1.776146  
     143A      1.795664   144A      1.806598   145A      1.836626  
     146A      1.852758   147A      1.880406   148A      1.883864  
     149A      1.906139   150A      1.935081   151A      1.946415  
     152A      1.961568   153A      2.008581   154A      2.070771  
     155A      2.071868   156A      2.077278   157A      2.095677  
     158A      2.141341   159A      2.157857   160A      2.161561  
     161A      2.188842   162A      2.191669   163A      2.195974  
     164A      2.203629   165A      2.254091   166A      2.268067  
     167A      2.276284   168A      2.315090   169A      2.379531  
     170A      2.399899   171A      2.461534   172A      2.472732  
     173A      2.486623   174A      2.507875   175A      2.528421  
     176A      2.574607   177A      2.615039   178A      2.649123  
     179A      2.735843   180A      2.748361   181A      2.787266  
     182A      2.805205   183A      2.824209   184A      2.877871  
     185A      2.937782   186A      2.963010   187A      3.010317  
     188A      3.021030   189A      3.082790   190A      3.104097  
     191A      3.127176   192A      3.184852   193A      3.258644  
     194A      3.290637   195A      3.331472   196A      3.339350  
     197A      3.368828   198A      3.429971   199A      3.474853  
     200A      3.542940   201A      3.595518   202A      3.666358  
     203A      3.718986   204A      3.751852   205A      3.761952  
     206A      3.766209   207A      3.794152   208A      3.807153  
     209A      3.818864   210A      3.837570   211A      3.845925  
     212A      3.872559   213A      3.916677   214A      3.933611  
     215A      3.962348   216A      3.968590   217A      4.002131  
     218A      4.032389   219A      4.109800   220A      4.194391  
     221A      4.243491   222A      4.262066   223A      4.329286  
     224A      4.405127   225A      4.432269   226A      4.490169  
     227A      4.499950   228A      4.542384   229A      4.610675  
     230A      4.706604   231A      4.753633   232A      4.763383  
     233A      4.782465   234A      4.806717   235A      4.874301  
     236A      4.887406   237A      4.964365   238A      4.992204  
     239A      5.012008   240A      5.068252   241A      5.088382  
     242A      5.158176   243A      5.205375   244A      5.256780  
     245A      5.278615   246A      5.345524   247A      5.486646  
     248A      5.521343   249A      5.528575   250A      5.543464  
     251A      5.581997   252A      5.608795   253A      5.648454  
     254A      5.793371   255A      5.847538   256A      5.939169  
     257A      5.956881   258A      6.049425   259A      6.183447  
     260A      6.219824   261A      6.280983   262A      6.291942  
     263A      6.365295   264A      6.438650   265A      6.485261  
     266A      6.568393   267A      6.652416   268A      6.723183  
     269A      6.732993   270A      6.763955   271A      6.874564  
     272A      6.901226   273A      7.004132   274A      7.187343  
     275A      7.193392   276A      7.202032   277A      7.247011  
     278A      7.289150   279A      7.334303   280A      7.362551  
     281A      7.461147   282A      7.469649   283A      7.545844  
     284A      7.571255   285A      7.580716   286A      7.684234  
     287A      7.720083   288A      7.769677   289A      7.865142  
     290A      7.956368   291A      8.013546   292A      8.168363  
     293A      8.226633   294A      8.239062   295A      8.293722  
     296A      8.479741   297A      8.539452   298A      8.928341  
     299A      9.351131   300A      9.549098   301A      9.676198  
     302A     10.650369   303A     11.656886   304A     14.581196  
     305A     14.695860   306A     14.977120   307A     35.550075  
     308A     35.592512   309A     35.779688   310A     43.929019  
     311A     66.405498   312A     67.372722   313A     94.160573  
     314A     94.313889   315A     94.667514   316A    118.998569  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357662064835

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6424800894419604
    Two-Electron Energy =                 227.8989034687936055
    Total Energy =                       -296.7435766206483549



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -141.7295

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   147.3987

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     5.6693     Total:     5.9401

  Dipole Moment: [D]
     X:    -3.3661      Y:     2.9968      Z:    14.4098     Total:    15.0982


*** tstop() called on glados at Thu Oct 25 14:41:12 2018
Module time:
	user time   =      43.03 seconds =       0.72 minutes
	system time =      15.68 seconds =       0.26 minutes
	total time  =         60 seconds =       1.00 minutes
Total time:
	user time   =      43.03 seconds =       0.72 minutes
	system time =      15.68 seconds =       0.26 minutes
	total time  =         60 seconds =       1.00 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:41:12 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     303     303       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435766206483549 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2130475677612929 [Eh]
	 Opposite-Spin Energy      =      -0.3844479627375616 [Eh]
	 Correlation Energy        =      -0.5974955304988545 [Eh]
	 Total Energy              =    -297.3410721511472161 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710158559204310 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4613375552850739 [Eh]
	 SCS Correlation Energy    =      -0.5323534112055048 [Eh]
	 SCS Total Energy          =    -297.2759300318538749 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:41:18 2018
Module time:
	user time   =       5.79 seconds =       0.10 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =      48.82 seconds =       0.81 minutes
	system time =      16.17 seconds =       0.27 minutes
	total time  =         66 seconds =       1.10 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34107215114722)

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


*** tstart() called on glados
*** at Thu Oct 25 14:41:18 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.699 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Disk
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.4770
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4685050996E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -241.20083168975196   -2.41201e+02   1.39709e-02 
   @DF-RHF iter   1:  -243.44451163279865   -2.24368e+00   2.15821e-03 
   @DF-RHF iter   2:  -243.61548040914013   -1.70969e-01   9.86780e-04 DIIS
   @DF-RHF iter   3:  -243.65604279508730   -4.05624e-02   1.79269e-04 DIIS
   @DF-RHF iter   4:  -243.65860282454398   -2.56003e-03   5.78740e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.65885374213312   -2.50918e-04   1.71652e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.65885374551596   -3.38284e-09   9.46653e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789520     2A    -15.789478     3A    -15.787300  
       4A    -11.595795     5A    -11.440178     6A     -1.535433  
       7A     -1.400707     8A     -1.387441     9A     -1.143169  
      10A     -1.042226    11A     -0.977165    12A     -0.938576  
      13A     -0.861929    14A     -0.859255    15A     -0.826387  
      16A     -0.797806    17A     -0.745743    18A     -0.727413  
      19A     -0.622452    20A     -0.593035  

    Virtual:                                                              

      21A     -0.081731    22A     -0.063143    23A     -0.056378  
      24A     -0.048663    25A     -0.027010    26A     -0.021914  
      27A     -0.018673    28A     -0.013431    29A     -0.008050  
      30A     -0.000341    31A      0.008285    32A      0.036701  
      33A      0.046670    34A      0.049892    35A      0.054510  
      36A      0.060489    37A      0.071237    38A      0.075600  
      39A      0.080046    40A      0.088721    41A      0.095241  
      42A      0.106504    43A      0.113406    44A      0.125707  
      45A      0.134615    46A      0.135995    47A      0.142039  
      48A      0.148877    49A      0.157061    50A      0.166800  
      51A      0.169225    52A      0.175731    53A      0.184313  
      54A      0.190357    55A      0.195719    56A      0.202427  
      57A      0.208984    58A      0.218562    59A      0.222973  
      60A      0.229922    61A      0.234638    62A      0.240329  
      63A      0.255383    64A      0.264527    65A      0.269305  
      66A      0.281346    67A      0.282830    68A      0.293380  
      69A      0.297632    70A      0.304538    71A      0.313072  
      72A      0.320578    73A      0.325437    74A      0.328907  
      75A      0.338098    76A      0.339533    77A      0.353249  
      78A      0.361738    79A      0.370664    80A      0.381455  
      81A      0.393188    82A      0.410125    83A      0.411759  
      84A      0.418298    85A      0.421333    86A      0.433873  
      87A      0.436715    88A      0.444910    89A      0.455545  
      90A      0.462237    91A      0.465963    92A      0.477241  
      93A      0.484523    94A      0.495985    95A      0.524579  
      96A      0.531299    97A      0.542611    98A      0.555700  
      99A      0.562497   100A      0.568130   101A      0.578403  
     102A      0.617831   103A      0.621553   104A      0.632254  
     105A      0.648055   106A      0.657952   107A      0.661722  
     108A      0.672405   109A      0.688868   110A      0.696118  
     111A      0.703468   112A      0.713714   113A      0.724231  
     114A      0.734102   115A      0.745736   116A      0.757729  
     117A      0.775511   118A      0.792226   119A      0.804083  
     120A      0.807018   121A      0.827585   122A      0.839104  
     123A      0.842399   124A      0.862427   125A      0.880879  
     126A      0.900268   127A      0.911647   128A      0.941002  
     129A      0.948298   130A      0.971407   131A      0.976778  
     132A      0.998091   133A      1.023842   134A      1.025070  
     135A      1.048142   136A      1.060301   137A      1.065462  
     138A      1.088731   139A      1.122632   140A      1.187969  
     141A      1.214925   142A      1.229335   143A      1.260072  
     144A      1.289175   145A      1.316617   146A      1.390567  
     147A      1.401129   148A      1.405199   149A      1.437052  
     150A      1.458563   151A      1.506219   152A      1.550017  
     153A      1.618360   154A      1.628280   155A      1.650666  
     156A      1.692959   157A      1.736253   158A      1.746805  
     159A      1.804788   160A      1.831567   161A      1.846629  
     162A      1.855652   163A      1.871580   164A      1.873764  
     165A      1.879183   166A      1.885468   167A      1.895362  
     168A      1.898786   169A      1.916025   170A      1.939013  
     171A      1.945710   172A      1.970014   173A      1.991138  
     174A      2.000054   175A      2.024350   176A      2.035071  
     177A      2.053230   178A      2.063026   179A      2.080279  
     180A      2.151064   181A      2.165391   182A      2.174596  
     183A      2.203594   184A      2.214884   185A      2.221924  
     186A      2.242368   187A      2.248723   188A      2.254534  
     189A      2.294978   190A      2.318017   191A      2.329411  
     192A      2.337961   193A      2.356994   194A      2.390900  
     195A      2.418312   196A      2.449099   197A      2.456567  
     198A      2.487164   199A      2.556290   200A      2.583804  
     201A      2.590285   202A      2.637600   203A      2.667157  
     204A      2.674512   205A      2.697346   206A      2.735763  
     207A      2.754650   208A      2.782818   209A      2.836547  
     210A      2.855233   211A      2.883674   212A      2.910411  
     213A      2.922466   214A      2.939857   215A      2.987433  
     216A      3.012412   217A      3.050435   218A      3.126838  
     219A      3.149645   220A      3.180104   221A      3.215613  
     222A      3.232019   223A      3.254893   224A      3.271357  
     225A      3.298820   226A      3.315924   227A      3.341593  
     228A      3.374384   229A      3.377389   230A      3.443450  
     231A      3.467361   232A      3.494539   233A      3.503575  
     234A      3.542008   235A      3.565923   236A      3.586425  
     237A      3.634428   238A      3.674987   239A      3.693917  
     240A      3.756678   241A      3.785824   242A      3.872953  
     243A      3.916018   244A      4.017745   245A      4.041169  
     246A      4.176640   247A      4.214958   248A      4.250048  
     249A      4.267670   250A      4.335857   251A      4.379890  
     252A      4.390185   253A      4.413192   254A      4.431959  
     255A      4.459849   256A      4.601886   257A      4.695680  
     258A      4.718197   259A      4.761132   260A      4.959659  
     261A      4.992298   262A      5.004454   263A      5.079514  
     264A      5.121056   265A      5.130002   266A      5.186053  
     267A      5.226660   268A      5.246291   269A      5.266569  
     270A      5.297187   271A      5.310133   272A      5.343133  
     273A      5.396578   274A      5.499312   275A      5.520197  
     276A      5.527658   277A      5.532441   278A      5.575169  
     279A      5.613569   280A      5.655742   281A      5.714653  
     282A      5.772705   283A      5.836544   284A      5.922456  
     285A      5.932131   286A      6.029481   287A      6.267838  
     288A      6.295902   289A      6.514017   290A      6.574621  
     291A     10.059822   292A     10.073152   293A     10.073830  
     294A     10.086173   295A     10.091935   296A     10.104891  
     297A     10.127997   298A     10.154805   299A     10.186058  
     300A     10.400420   301A     12.575437   302A     12.581527  
     303A     12.639625   304A     12.662852   305A     12.672213  
     306A     17.076165   307A     23.518338   308A     24.313829  
     309A     33.422140   310A     33.558570   311A     33.878301  
     312A     84.058461   313A     84.108419   314A     84.324771  
     315A     88.297493   316A    289.037530  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.65885374551596

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4817555997469753
    Two-Electron Energy =                 266.3798699699036661
    Total Energy =                       -243.6588537455159553



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5644      Z:    -0.0005

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5644      Z:    -0.0005     Total:     0.5645

  Dipole Moment: [D]
     X:     0.0245      Y:     1.4347      Z:    -0.0013     Total:     1.4349


*** tstop() called on glados at Thu Oct 25 14:42:12 2018
Module time:
	user time   =      41.09 seconds =       0.68 minutes
	system time =      11.59 seconds =       0.19 minutes
	total time  =         54 seconds =       0.90 minutes
Total time:
	user time   =      89.91 seconds =       1.50 minutes
	system time =      27.76 seconds =       0.46 minutes
	total time  =        120 seconds =       2.00 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:42:12 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     296     296       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6588537455159553 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2373868963098106 [Eh]
	 Opposite-Spin Energy      =      -0.7879284124699776 [Eh]
	 Correlation Energy        =      -1.0253153087797882 [Eh]
	 Total Energy              =    -244.6841690542957508 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0791289654366035 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9455140949639731 [Eh]
	 SCS Correlation Energy    =      -1.0246430604005767 [Eh]
	 SCS Total Energy          =    -244.6834968059165192 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:42:20 2018
Module time:
	user time   =       6.40 seconds =       0.11 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          8 seconds =       0.13 minutes
Total time:
	user time   =      96.31 seconds =       1.61 minutes
	system time =      28.32 seconds =       0.47 minutes
	total time  =        128 seconds =       2.13 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.68416905429575)

   ==> 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 glados
*** at Thu Oct 25 14:42:20 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [MHz]
  Nuclear repulsion =  348.249181445414138

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.699 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Disk
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.4770
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4685050996E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    76.42916034308658    7.64292e+01   8.43726e-02 
   @DF-RHF iter   1:  -329.25935443801831   -4.05689e+02   3.44843e-02 
   @DF-RHF iter   2:  -129.35977060753032    1.99900e+02   5.09566e-02 DIIS
   @DF-RHF iter   3:  -408.95900876733828   -2.79599e+02   5.40505e-02 DIIS
   @DF-RHF iter   4:  -445.54351511575618   -3.65845e+01   4.69351e-02 DIIS
   @DF-RHF iter   5:  -533.60322597391496   -8.80597e+01   1.46100e-02 DIIS
   @DF-RHF iter   6:  -534.12687327302308   -5.23647e-01   9.73951e-03 DIIS
   @DF-RHF iter   7:  -539.58634380183003   -5.45947e+00   4.42554e-03 SOSCF, nmicro = 15
   @DF-RHF iter   8:  -539.13015527463017    4.56189e-01   3.12093e-03 SOSCF, nmicro = 15
Did not take a SOSCF step, using normal convergence methods
   @DF-RHF iter   9:  -532.19057544259738    6.93958e+00   8.79525e-03 DIIS
   @DF-RHF iter  10:  -539.38275971192070   -7.19218e+00   5.10298e-03 SOSCF, nmicro = 15
   @DF-RHF iter  11:  -538.45849350633171    9.24266e-01   4.19041e-03 SOSCF, nmicro = 15
   @DF-RHF iter  12:  -538.49404484930881   -3.55513e-02   4.61857e-03 SOSCF, nmicro = 15
Did not take a SOSCF step, using normal convergence methods
   @DF-RHF iter  13:  -433.96286577334649    1.04531e+02   6.75902e-02 DIIS
   @DF-RHF iter  14:  -539.37642729726758   -1.05414e+02   5.14550e-03 DIIS
   @DF-RHF iter  15:  -540.41215154072268   -1.03572e+00   1.11157e-03 SOSCF, nmicro = 12
   @DF-RHF iter  16:  -540.50502566970533   -9.28741e-02   8.07213e-05 SOSCF, nmicro = 11
   @DF-RHF iter  17:  -540.50588862537415   -8.62956e-04   1.19578e-06 SOSCF, nmicro = 11
   @DF-RHF iter  18:  -540.50588887086906   -2.45495e-07   7.23374e-10 SOSCF, nmicro = 11
   @DF-RHF iter  19:  -540.50588887086860    4.54747e-13   2.04762e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.648009     2A    -15.646984     3A    -15.633998  
       4A    -11.448534     5A    -11.289378     6A     -7.588576  
       7A     -5.437102     8A     -5.436900     9A     -5.436513  
      10A     -2.131303    11A     -2.131282    12A     -2.130797  
      13A     -2.130607    14A     -2.130533    15A     -1.388150  
      16A     -1.251585    17A     -1.245950    18A     -0.994445  
      19A     -0.897925    20A     -0.832381    21A     -0.797061  
      22A     -0.748772    23A     -0.720099    24A     -0.717171  
      25A     -0.669915    26A     -0.648443    27A     -0.598792  
      28A     -0.579363    29A     -0.482874    30A     -0.444210  
      31A     -0.257181    32A     -0.256191    33A     -0.251066  

    Virtual:                                                              

      34A      0.034579    35A      0.060334    36A      0.063074  
      37A      0.088298    38A      0.089512    39A      0.095076  
      40A      0.097649    41A      0.103659    42A      0.108142  
      43A      0.132120    44A      0.152123    45A      0.158505  
      46A      0.164768    47A      0.179130    48A      0.184834  
      49A      0.188948    50A      0.199455    51A      0.210746  
      52A      0.219482    53A      0.238072    54A      0.241469  
      55A      0.246667    56A      0.257327    57A      0.266337  
      58A      0.272860    59A      0.283319    60A      0.286727  
      61A      0.290936    62A      0.295848    63A      0.304636  
      64A      0.305922    65A      0.314693    66A      0.317778  
      67A      0.321717    68A      0.330653    69A      0.336377  
      70A      0.347072    71A      0.349035    72A      0.360864  
      73A      0.370595    74A      0.381267    75A      0.385087  
      76A      0.396492    77A      0.401875    78A      0.414578  
      79A      0.422822    80A      0.430120    81A      0.434018  
      82A      0.441098    83A      0.442824    84A      0.452429  
      85A      0.454299    86A      0.461542    87A      0.479699  
      88A      0.489289    89A      0.493756    90A      0.502360  
      91A      0.510553    92A      0.512358    93A      0.515900  
      94A      0.537282    95A      0.541051    96A      0.550649  
      97A      0.552538    98A      0.560287    99A      0.564463  
     100A      0.568871   101A      0.585014   102A      0.588190  
     103A      0.598691   104A      0.603395   105A      0.609254  
     106A      0.623315   107A      0.643756   108A      0.655848  
     109A      0.666695   110A      0.669861   111A      0.691310  
     112A      0.694057   113A      0.704227   114A      0.728577  
     115A      0.744697   116A      0.746697   117A      0.753021  
     118A      0.776064   119A      0.785522   120A      0.793026  
     121A      0.814632   122A      0.838708   123A      0.852667  
     124A      0.859877   125A      0.883818   126A      0.907674  
     127A      0.917357   128A      0.930957   129A      0.936600  
     130A      0.945214   131A      0.956035   132A      0.961915  
     133A      0.969789   134A      0.989500   135A      1.007629  
     136A      1.027239   137A      1.056302   138A      1.065940  
     139A      1.072582   140A      1.096672   141A      1.115961  
     142A      1.131712   143A      1.146082   144A      1.157157  
     145A      1.163062   146A      1.193550   147A      1.195672  
     148A      1.214920   149A      1.236559   150A      1.286572  
     151A      1.290414   152A      1.311929   153A      1.324525  
     154A      1.339894   155A      1.363327   156A      1.387665  
     157A      1.394352   158A      1.409739   159A      1.429256  
     160A      1.482566   161A      1.497158   162A      1.533764  
     163A      1.539557   164A      1.551997   165A      1.581378  
     166A      1.591768   167A      1.644562   168A      1.651070  
     169A      1.689034   170A      1.721116   171A      1.756609  
     172A      1.793092   173A      1.804038   174A      1.836501  
     175A      1.869852   176A      1.900000   177A      1.921007  
     178A      1.939404   179A      1.949272   180A      1.968610  
     181A      1.977606   182A      2.006326   183A      2.032492  
     184A      2.043155   185A      2.055379   186A      2.057849  
     187A      2.076784   188A      2.090044   189A      2.122987  
     190A      2.138401   191A      2.171535   192A      2.179276  
     193A      2.199849   194A      2.262544   195A      2.284042  
     196A      2.332315   197A      2.345033   198A      2.359254  
     199A      2.384398   200A      2.404928   201A      2.430567  
     202A      2.473596   203A      2.493360   204A      2.499984  
     205A      2.560270   206A      2.579829   207A      2.623070  
     208A      2.692005   209A      2.716311   210A      2.730643  
     211A      2.780469   212A      2.802099   213A      2.809308  
     214A      2.829570   215A      2.866431   216A      2.891806  
     217A      2.903650   218A      2.975423   219A      2.986595  
     220A      3.020092   221A      3.048665   222A      3.060376  
     223A      3.073867   224A      3.121782   225A      3.151549  
     226A      3.191894   227A      3.258776   228A      3.287360  
     229A      3.321126   230A      3.353554   231A      3.372919  
     232A      3.391447   233A      3.405876   234A      3.442560  
     235A      3.458380   236A      3.481020   237A      3.518211  
     238A      3.522231   239A      3.574454   240A      3.585012  
     241A      3.630584   242A      3.637877   243A      3.641789  
     244A      3.652216   245A      3.666235   246A      3.686591  
     247A      3.700411   248A      3.708096   249A      3.724814  
     250A      3.736115   251A      3.757712   252A      3.800563  
     253A      3.820869   254A      3.847850   255A      3.862660  
     256A      3.907476   257A      3.938246   258A      4.021119  
     259A      4.068805   260A      4.162453   261A      4.192679  
     262A      4.329475   263A      4.365669   264A      4.402838  
     265A      4.483903   266A      4.529056   267A      4.534839  
     268A      4.562174   269A      4.574847   270A      4.603951  
     271A      4.746864   272A      4.844592   273A      4.861256  
     274A      4.911472   275A      5.040787   276A      5.110458  
     277A      5.140918   278A      5.146672   279A      5.228501  
     280A      5.264273   281A      5.274390   282A      5.333156  
     283A      5.369572   284A      5.390100   285A      5.415170  
     286A      5.448920   287A      5.457227   288A      5.491269  
     289A      5.543659   290A      5.649621   291A      5.659602  
     292A      5.673120   293A      5.676054   294A      5.716259  
     295A      5.763735   296A      5.802198   297A      5.860897  
     298A      5.917984   299A      5.983114   300A      6.069997  
     301A      6.080195   302A      6.179336   303A      6.416838  
     304A      6.437797   305A      6.658580   306A      6.721722  
     307A     23.668615   308A     24.460820   309A     33.562680  
     310A     33.702604   311A     34.029777   312A     35.426282  
     313A     35.468617   314A     35.655589   315A     43.805186  
     316A    118.875160  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50588887086860

   => Energetics <=

    Nuclear Repulsion Energy =            348.2491814454141377
    One-Electron Energy =               -1541.5059582725905329
    Two-Electron Energy =                 652.7508879563079063
    Total Energy =                       -540.5058888708686027



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -141.7295

  Electronic Dipole Moment: [e a0]
     X:   -34.2168      Y:    31.0122      Z:   146.4559

  Dipole Moment: [e a0]
     X:    -1.1125      Y:     1.5440      Z:     4.7264     Total:     5.0952

  Dipole Moment: [D]
     X:    -2.8276      Y:     3.9244      Z:    12.0134     Total:    12.9506


*** tstop() called on glados at Thu Oct 25 14:45:34 2018
Module time:
	user time   =     125.63 seconds =       2.09 minutes
	system time =      65.50 seconds =       1.09 minutes
	total time  =        194 seconds =       3.23 minutes
Total time:
	user time   =     221.95 seconds =       3.70 minutes
	system time =      93.82 seconds =       1.56 minutes
	total time  =        322 seconds =       5.37 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:45:34 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     283     283       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5058888708686027 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4595031263065936 [Eh]
	 Opposite-Spin Energy      =      -1.1819254117891449 [Eh]
	 Correlation Energy        =      -1.6414285380957385 [Eh]
	 Total Energy              =    -542.1473174089643408 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1531677087688645 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4183104941469737 [Eh]
	 SCS Correlation Energy    =      -1.5714782029158383 [Eh]
	 SCS Total Energy          =    -542.0773670737844441 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:45:44 2018
Module time:
	user time   =       8.48 seconds =       0.14 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         10 seconds =       0.17 minutes
Total time:
	user time   =     230.43 seconds =       3.84 minutes
	system time =      94.59 seconds =       1.58 minutes
	total time  =        332 seconds =       5.53 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14731740896434)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.025241205443        0.000000000000        0.000000000000
        2     -542.147317408964      -76.603977433596      -76.603977433596

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 3.0   -76.603977
Molecule: Setting geometry variable R to 3.100000


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

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


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


*** tstart() called on glados
*** at Thu Oct 25 14:45:44 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.697 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.6793
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4747697813E-05.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.77793544769651    3.52778e+02   8.64865e-02 
   @DF-RHF iter   1:   -53.32090032216369   -4.06099e+02   4.30560e-02 
   @DF-RHF iter   2:  -256.81373147320681   -2.03493e+02   2.97147e-02 DIIS
   @DF-RHF iter   3:  -294.64066290007145   -3.78269e+01   7.27576e-03 DIIS
   @DF-RHF iter   4:  -296.70909671921265   -2.06843e+00   7.92287e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74344514458357   -3.43484e-02   2.72242e-05 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74357563692627   -1.30492e-04   2.60552e-07 SOSCF, nmicro = 9
   @DF-RHF iter   7:  -296.74357565389522   -1.69690e-08   4.90951e-11 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.74357565389471    5.11591e-13   2.03154e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464612     2A     -5.312796     3A     -5.312795  
       4A     -5.312795     5A     -2.006695     6A     -2.006694  
       7A     -2.006693     8A     -2.006690     9A     -2.006689  
      10A     -0.607674    11A     -0.126067    12A     -0.126054  
      13A     -0.126028  

    Virtual:                                                              

      14A      0.149056    15A      0.171611    16A      0.172581  
      17A      0.177760    18A      0.189756    19A      0.204279  
      20A      0.213517    21A      0.237706    22A      0.239585  
      23A      0.274984    24A      0.281915    25A      0.294570  
      26A      0.303230    27A      0.308807    28A      0.316667  
      29A      0.330469    30A      0.337742    31A      0.341877  
      32A      0.362343    33A      0.373885    34A      0.381272  
      35A      0.384971    36A      0.386115    37A      0.398448  
      38A      0.404890    39A      0.408248    40A      0.413503  
      41A      0.418054    42A      0.432655    43A      0.437822  
      44A      0.439910    45A      0.443641    46A      0.457595  
      47A      0.459900    48A      0.480983    49A      0.486485  
      50A      0.495925    51A      0.503387    52A      0.508078  
      53A      0.517510    54A      0.536916    55A      0.538765  
      56A      0.551925    57A      0.559501    58A      0.566120  
      59A      0.577981    60A      0.588909    61A      0.595951  
      62A      0.602399    63A      0.610664    64A      0.611349  
      65A      0.619516    66A      0.630673    67A      0.632763  
      68A      0.639624    69A      0.660182    70A      0.663987  
      71A      0.676365    72A      0.686976    73A      0.702200  
      74A      0.721977    75A      0.724099    76A      0.730216  
      77A      0.734006    78A      0.745971    79A      0.758961  
      80A      0.764243    81A      0.767813    82A      0.788620  
      83A      0.792349    84A      0.812735    85A      0.817825  
      86A      0.825842    87A      0.833439    88A      0.835284  
      89A      0.842639    90A      0.861839    91A      0.867373  
      92A      0.880800    93A      0.892821    94A      0.908920  
      95A      0.925447    96A      0.936827    97A      0.938648  
      98A      0.950699    99A      0.957588   100A      0.969446  
     101A      0.992098   102A      1.016640   103A      1.019591  
     104A      1.032435   105A      1.034139   106A      1.056296  
     107A      1.074748   108A      1.089022   109A      1.105322  
     110A      1.137727   111A      1.143441   112A      1.176450  
     113A      1.193653   114A      1.249772   115A      1.262247  
     116A      1.300202   117A      1.380611   118A      1.394602  
     119A      1.399903   120A      1.411229   121A      1.415787  
     122A      1.432681   123A      1.438973   124A      1.449300  
     125A      1.458068   126A      1.474526   127A      1.485016  
     128A      1.520545   129A      1.557122   130A      1.568468  
     131A      1.596410   132A      1.599201   133A      1.616558  
     134A      1.641935   135A      1.656821   136A      1.667204  
     137A      1.676064   138A      1.693915   139A      1.728536  
     140A      1.752411   141A      1.762104   142A      1.768049  
     143A      1.786968   144A      1.798721   145A      1.829201  
     146A      1.845642   147A      1.873947   148A      1.880331  
     149A      1.898134   150A      1.927982   151A      1.932897  
     152A      1.952766   153A      2.003346   154A      2.060079  
     155A      2.066687   156A      2.073277   157A      2.089518  
     158A      2.139540   159A      2.143798   160A      2.165658  
     161A      2.184417   162A      2.185401   163A      2.193606  
     164A      2.200597   165A      2.249339   166A      2.261778  
     167A      2.265961   168A      2.309012   169A      2.375605  
     170A      2.389877   171A      2.455263   172A      2.465395  
     173A      2.478437   174A      2.502777   175A      2.523454  
     176A      2.567954   177A      2.610841   178A      2.644750  
     179A      2.733593   180A      2.745009   181A      2.783529  
     182A      2.800499   183A      2.817981   184A      2.866089  
     185A      2.929985   186A      2.957577   187A      3.003597  
     188A      3.012351   189A      3.079282   190A      3.097370  
     191A      3.121822   192A      3.181487   193A      3.254969  
     194A      3.287774   195A      3.326888   196A      3.335537  
     197A      3.365820   198A      3.426652   199A      3.471264  
     200A      3.539720   201A      3.592555   202A      3.664545  
     203A      3.716297   204A      3.749012   205A      3.759816  
     206A      3.763765   207A      3.787665   208A      3.803936  
     209A      3.807905   210A      3.827676   211A      3.839255  
     212A      3.866769   213A      3.891495   214A      3.924719  
     215A      3.957046   216A      3.961711   217A      3.998987  
     218A      4.027976   219A      4.105801   220A      4.188334  
     221A      4.236273   222A      4.256781   223A      4.324290  
     224A      4.401037   225A      4.428017   226A      4.481733  
     227A      4.493838   228A      4.537664   229A      4.604521  
     230A      4.703362   231A      4.749424   232A      4.757473  
     233A      4.779112   234A      4.801340   235A      4.868962  
     236A      4.884856   237A      4.960359   238A      4.985965  
     239A      5.008234   240A      5.063580   241A      5.084981  
     242A      5.134424   243A      5.202123   244A      5.253137  
     245A      5.274436   246A      5.326544   247A      5.481971  
     248A      5.518295   249A      5.525109   250A      5.537716  
     251A      5.573235   252A      5.599372   253A      5.643134  
     254A      5.784711   255A      5.842459   256A      5.935683  
     257A      5.950391   258A      6.043400   259A      6.178232  
     260A      6.215171   261A      6.276843   262A      6.284597  
     263A      6.355122   264A      6.431620   265A      6.480702  
     266A      6.565118   267A      6.647613   268A      6.719533  
     269A      6.727124   270A      6.760498   271A      6.871109  
     272A      6.897406   273A      7.000965   274A      7.183660  
     275A      7.189701   276A      7.198570   277A      7.241114  
     278A      7.284166   279A      7.330517   280A      7.354700  
     281A      7.456006   282A      7.466028   283A      7.539184  
     284A      7.566020   285A      7.576839   286A      7.680720  
     287A      7.709386   288A      7.766167   289A      7.861982  
     290A      7.952023   291A      8.008137   292A      8.163340  
     293A      8.223284   294A      8.234603   295A      8.289955  
     296A      8.473843   297A      8.534582   298A      8.918202  
     299A      9.347507   300A      9.545276   301A      9.670553  
     302A     10.645623   303A     11.652152   304A     14.576598  
     305A     14.691626   306A     14.972409   307A     35.542345  
     308A     35.580208   309A     35.758654   310A     43.911419  
     311A     66.399214   312A     67.367313   313A     94.154865  
     314A     94.309168   315A     94.661632   316A    118.994034  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357565389471

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6425897914550660
    Two-Electron Energy =                 227.8990141375603571
    Total Energy =                       -296.7435756538947089



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -146.4538

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   152.3122

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     5.8584     Total:     6.1209

  Dipole Moment: [D]
     X:    -3.3661      Y:     2.9968      Z:    14.8906     Total:    15.5577


*** tstop() called on glados at Thu Oct 25 14:46:31 2018
Module time:
	user time   =      43.36 seconds =       0.72 minutes
	system time =       0.40 seconds =       0.01 minutes
	total time  =         47 seconds =       0.78 minutes
Total time:
	user time   =     274.23 seconds =       4.57 minutes
	system time =      94.99 seconds =       1.58 minutes
	total time  =        379 seconds =       6.32 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:46:31 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     303     303       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435756538947089 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2129160364879774 [Eh]
	 Opposite-Spin Energy      =      -0.3840260633046420 [Eh]
	 Correlation Energy        =      -0.5969420997926194 [Eh]
	 Total Energy              =    -297.3405177536873225 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709720121626591 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4608312759655704 [Eh]
	 SCS Correlation Energy    =      -0.5318032881282295 [Eh]
	 SCS Total Energy          =    -297.2753789420229396 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:46:38 2018
Module time:
	user time   =       5.85 seconds =       0.10 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     280.08 seconds =       4.67 minutes
	system time =      95.47 seconds =       1.59 minutes
	total time  =        386 seconds =       6.43 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34051775368732)

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


*** tstart() called on glados
*** at Thu Oct 25 14:46:38 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.697 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.6793
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4747697813E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -241.20111883981099   -2.41201e+02   1.39581e-02 
   @DF-RHF iter   1:  -243.44452521613294   -2.24341e+00   2.15818e-03 
   @DF-RHF iter   2:  -243.61548734040966   -1.70962e-01   9.86793e-04 DIIS
   @DF-RHF iter   3:  -243.65605134789038   -4.05640e-02   1.79276e-04 DIIS
   @DF-RHF iter   4:  -243.65861137884826   -2.56003e-03   5.78869e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.65886235968736   -2.50981e-04   1.71676e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.65886236307097   -3.38360e-09   9.47278e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789530     2A    -15.789502     3A    -15.787308  
       4A    -11.595802     5A    -11.440184     6A     -1.535443  
       7A     -1.400719     8A     -1.387447     9A     -1.143177  
      10A     -1.042234    11A     -0.977174    12A     -0.938582  
      13A     -0.861939    14A     -0.859261    15A     -0.826393  
      16A     -0.797817    17A     -0.745748    18A     -0.727420  
      19A     -0.622456    20A     -0.593041  

    Virtual:                                                              

      21A     -0.081724    22A     -0.062741    23A     -0.056149  
      24A     -0.047987    25A     -0.027258    26A     -0.022042  
      27A     -0.019076    28A     -0.013505    29A     -0.008091  
      30A     -0.000547    31A      0.007150    32A      0.036762  
      33A      0.046784    34A      0.049614    35A      0.054436  
      36A      0.060252    37A      0.071198    38A      0.075474  
      39A      0.080074    40A      0.089239    41A      0.095413  
      42A      0.106403    43A      0.112757    44A      0.125319  
      45A      0.133702    46A      0.135214    47A      0.140747  
      48A      0.147548    49A      0.156126    50A      0.166137  
      51A      0.168041    52A      0.175496    53A      0.183768  
      54A      0.189149    55A      0.195301    56A      0.201989  
      57A      0.207963    58A      0.216856    59A      0.221550  
      60A      0.228976    61A      0.234669    62A      0.239060  
      63A      0.254255    64A      0.263761    65A      0.269539  
      66A      0.281093    67A      0.282881    68A      0.291797  
      69A      0.296415    70A      0.304266    71A      0.313381  
      72A      0.320317    73A      0.325022    74A      0.327900  
      75A      0.336175    76A      0.337635    77A      0.351843  
      78A      0.361109    79A      0.370361    80A      0.381277  
      81A      0.393075    82A      0.407431    83A      0.411596  
      84A      0.417767    85A      0.420120    86A      0.432353  
      87A      0.434983    88A      0.444404    89A      0.453782  
      90A      0.458544    91A      0.465367    92A      0.477606  
      93A      0.483574    94A      0.493726    95A      0.524412  
      96A      0.530935    97A      0.542605    98A      0.554247  
      99A      0.561305   100A      0.567888   101A      0.577513  
     102A      0.615899   103A      0.619905   104A      0.632511  
     105A      0.644433   106A      0.655565   107A      0.656506  
     108A      0.670257   109A      0.682660   110A      0.689501  
     111A      0.702654   112A      0.711377   113A      0.722957  
     114A      0.732609   115A      0.742500   116A      0.756722  
     117A      0.774511   118A      0.790405   119A      0.804040  
     120A      0.805728   121A      0.827704   122A      0.835668  
     123A      0.841815   124A      0.857594   125A      0.878142  
     126A      0.896108   127A      0.898846   128A      0.939727  
     129A      0.947303   130A      0.967566   131A      0.978913  
     132A      0.998541   133A      1.021123   134A      1.023398  
     135A      1.048085   136A      1.058292   137A      1.063370  
     138A      1.087794   139A      1.116663   140A      1.185818  
     141A      1.208285   142A      1.223812   143A      1.257360  
     144A      1.290931   145A      1.315784   146A      1.389974  
     147A      1.401428   148A      1.403385   149A      1.437557  
     150A      1.454782   151A      1.505308   152A      1.546254  
     153A      1.617394   154A      1.625911   155A      1.649767  
     156A      1.691020   157A      1.736466   158A      1.749102  
     159A      1.805917   160A      1.827027   161A      1.841148  
     162A      1.847112   163A      1.867973   164A      1.869751  
     165A      1.877373   166A      1.881546   167A      1.887895  
     168A      1.891847   169A      1.912800   170A      1.938475  
     171A      1.942610   172A      1.965406   173A      1.988500  
     174A      1.994079   175A      2.020568   176A      2.031959  
     177A      2.044421   178A      2.051723   179A      2.078315  
     180A      2.146822   181A      2.158583   182A      2.163573  
     183A      2.201869   184A      2.209914   185A      2.216460  
     186A      2.236869   187A      2.239318   188A      2.250177  
     189A      2.290034   190A      2.313813   191A      2.322849  
     192A      2.332858   193A      2.350764   194A      2.378687  
     195A      2.414649   196A      2.436388   197A      2.447822  
     198A      2.486091   199A      2.555123   200A      2.579976  
     201A      2.587784   202A      2.634941   203A      2.666373  
     204A      2.673428   205A      2.693144   206A      2.732425  
     207A      2.753108   208A      2.771368   209A      2.834570  
     210A      2.848692   211A      2.878929   212A      2.908622  
     213A      2.921336   214A      2.938382   215A      2.984635  
     216A      3.009214   217A      3.048167   218A      3.124105  
     219A      3.148024   220A      3.178585   221A      3.212927  
     222A      3.230690   223A      3.253625   224A      3.268286  
     225A      3.296964   226A      3.315680   227A      3.337366  
     228A      3.372283   229A      3.376589   230A      3.442795  
     231A      3.457100   232A      3.492839   233A      3.503513  
     234A      3.540957   235A      3.564448   236A      3.586171  
     237A      3.634071   238A      3.674205   239A      3.693900  
     240A      3.756265   241A      3.785347   242A      3.872600  
     243A      3.913372   244A      4.016933   245A      4.039636  
     246A      4.178034   247A      4.215614   248A      4.239818  
     249A      4.261256   250A      4.335153   251A      4.379263  
     252A      4.389080   253A      4.410573   254A      4.430965  
     255A      4.459328   256A      4.600659   257A      4.694459  
     258A      4.717408   259A      4.760108   260A      4.958824  
     261A      4.990742   262A      5.003944   263A      5.078884  
     264A      5.120523   265A      5.129601   266A      5.184486  
     267A      5.226494   268A      5.246125   269A      5.264103  
     270A      5.296224   271A      5.309401   272A      5.341771  
     273A      5.396623   274A      5.498501   275A      5.519912  
     276A      5.526993   277A      5.531775   278A      5.574171  
     279A      5.608914   280A      5.653831   281A      5.713928  
     282A      5.771738   283A      5.835755   284A      5.919939  
     285A      5.931851   286A      6.028142   287A      6.267173  
     288A      6.295570   289A      6.513461   290A      6.573670  
     291A     10.057461   292A     10.073774   293A     10.074425  
     294A     10.082276   295A     10.090569   296A     10.101919  
     297A     10.120270   298A     10.141811   299A     10.168892  
     300A     10.371795   301A     12.574139   302A     12.579863  
     303A     12.635508   304A     12.657438   305A     12.668001  
     306A     17.060970   307A     23.516158   308A     24.312597  
     309A     33.419418   310A     33.557118   311A     33.877028  
     312A     84.051701   313A     84.096233   314A     84.302409  
     315A     88.278125   316A    289.024255  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.65886236307097

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4814321536524631
    Two-Electron Energy =                 266.3795379062541429
    Total Energy =                       -243.6588623630709662



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5645      Z:    -0.0002

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5645      Z:    -0.0002     Total:     0.5646

  Dipole Moment: [D]
     X:     0.0244      Y:     1.4348      Z:    -0.0005     Total:     1.4350


*** tstop() called on glados at Thu Oct 25 14:47:17 2018
Module time:
	user time   =      37.64 seconds =       0.63 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         39 seconds =       0.65 minutes
Total time:
	user time   =     317.72 seconds =       5.30 minutes
	system time =      96.24 seconds =       1.60 minutes
	total time  =        425 seconds =       7.08 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:47:17 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     296     296       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6588623630709662 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2373685066146148 [Eh]
	 Opposite-Spin Energy      =      -0.7878649768637316 [Eh]
	 Correlation Energy        =      -1.0252334834783463 [Eh]
	 Total Energy              =    -244.6840958465493259 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0791228355382049 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9454379722364779 [Eh]
	 SCS Correlation Energy    =      -1.0245608077746828 [Eh]
	 SCS Total Energy          =    -244.6834231708456571 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:47:25 2018
Module time:
	user time   =       6.52 seconds =       0.11 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =          8 seconds =       0.13 minutes
Total time:
	user time   =     324.24 seconds =       5.40 minutes
	system time =      96.77 seconds =       1.61 minutes
	total time  =        433 seconds =       7.22 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.68409584654933)

   ==> 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 glados
*** at Thu Oct 25 14:47:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [MHz]
  Nuclear repulsion =  344.369831550285198

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.697 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.6793
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4747697813E-05.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    76.40360336141453    7.64036e+01   8.39950e-02 
   @DF-RHF iter   1:  -328.34548324964874   -4.04749e+02   3.40064e-02 
   @DF-RHF iter   2:  -126.18034191826715    2.02165e+02   5.07648e-02 DIIS
   @DF-RHF iter   3:  -405.08198141653429   -2.78902e+02   5.38470e-02 DIIS
   @DF-RHF iter   4:  -416.22672802979127   -1.11447e+01   5.32758e-02 DIIS
   @DF-RHF iter   5:  -461.33444533542695   -4.51077e+01   4.13668e-02 DIIS
   @DF-RHF iter   6:  -534.33162773734364   -7.29972e+01   1.37934e-02 DIIS
   @DF-RHF iter   7:  -536.43439878900620   -2.10277e+00   7.89577e-03 DIIS
   @DF-RHF iter   8:  -539.71030319163083   -3.27590e+00   4.26092e-03 SOSCF, nmicro = 15
Did not take a SOSCF step, using normal convergence methods
   @DF-RHF iter   9:  -526.42977202008296    1.32805e+01   1.40215e-02 DIIS
   @DF-RHF iter  10:  -539.46818662749126   -1.30384e+01   4.81064e-03 DIIS
   @DF-RHF iter  11:  -540.40874384045981   -9.40557e-01   1.28974e-03 SOSCF, nmicro = 11
   @DF-RHF iter  12:  -540.50952112098469   -1.00777e-01   7.45913e-05 SOSCF, nmicro = 11
   @DF-RHF iter  13:  -540.51075223954945   -1.23112e-03   3.33103e-06 SOSCF, nmicro = 11
   @DF-RHF iter  14:  -540.51075368252191   -1.44297e-06   3.78969e-09 SOSCF, nmicro = 11
   @DF-RHF iter  15:  -540.51075368252566   -3.75167e-12   3.84542e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.650138     2A    -15.648995     3A    -15.636919  
       4A    -11.450918     5A    -11.291872     6A     -7.587889  
       7A     -5.436374     8A     -5.436206     9A     -5.435843  
      10A     -2.130524    11A     -2.130508    12A     -2.130071  
      13A     -2.129910    14A     -2.129836    15A     -1.390267  
      16A     -1.253666    17A     -1.247988    18A     -0.996569  
      19A     -0.899991    20A     -0.834494    21A     -0.799073  
      22A     -0.744897    23A     -0.722071    24A     -0.719303  
      25A     -0.673153    26A     -0.650725    27A     -0.600586  
      28A     -0.581513    29A     -0.484712    30A     -0.445391  
      31A     -0.255433    32A     -0.254645    33A     -0.251861  

    Virtual:                                                              

      34A      0.033507    35A      0.059739    36A      0.062575  
      37A      0.087474    38A      0.090089    39A      0.094980  
      40A      0.098053    41A      0.102987    42A      0.107091  
      43A      0.130327    44A      0.151057    45A      0.157510  
      46A      0.163817    47A      0.177669    48A      0.183782  
      49A      0.187766    50A      0.198059    51A      0.209936  
      52A      0.218124    53A      0.236316    54A      0.239261  
      55A      0.245010    56A      0.255803    57A      0.264635  
      58A      0.270483    59A      0.281960    60A      0.287932  
      61A      0.289936    62A      0.294793    63A      0.303563  
      64A      0.305468    65A      0.313479    66A      0.316892  
      67A      0.321224    68A      0.330247    69A      0.335173  
      70A      0.345166    71A      0.347441    72A      0.358998  
      73A      0.368916    74A      0.379334    75A      0.382616  
      76A      0.393884    77A      0.400956    78A      0.413186  
      79A      0.421096    80A      0.428337    81A      0.432813  
      82A      0.439477    83A      0.440984    84A      0.450684  
      85A      0.452443    86A      0.460290    87A      0.478360  
      88A      0.488162    89A      0.491072    90A      0.499342  
      91A      0.507714    92A      0.510507    93A      0.514155  
      94A      0.535856    95A      0.539551    96A      0.548829  
      97A      0.551207    98A      0.558569    99A      0.563169  
     100A      0.567433   101A      0.582948   102A      0.586341  
     103A      0.596625   104A      0.601680   105A      0.608044  
     106A      0.619176   107A      0.641054   108A      0.653425  
     109A      0.662045   110A      0.666002   111A      0.685574  
     112A      0.694394   113A      0.701693   114A      0.724225  
     115A      0.739722   116A      0.742383   117A      0.748453  
     118A      0.774610   119A      0.783351   120A      0.789757  
     121A      0.809854   122A      0.836581   123A      0.850373  
     124A      0.858183   125A      0.882341   126A      0.905819  
     127A      0.913934   128A      0.929423   129A      0.933511  
     130A      0.939724   131A      0.955098   132A      0.956523  
     133A      0.968242   134A      0.984142   135A      1.003406  
     136A      1.022882   137A      1.050695   138A      1.064829  
     139A      1.073352   140A      1.096244   141A      1.115986  
     142A      1.131909   143A      1.145671   144A      1.155170  
     145A      1.162017   146A      1.189135   147A      1.193640  
     148A      1.213346   149A      1.233253   150A      1.283189  
     151A      1.286566   152A      1.304017   153A      1.319522  
     154A      1.331814   155A      1.358353   156A      1.381972  
     157A      1.386028   158A      1.403039   159A      1.424197  
     160A      1.469228   161A      1.487677   162A      1.530939  
     163A      1.537834   164A      1.546895   165A      1.579178  
     166A      1.585594   167A      1.636303   168A      1.647131  
     169A      1.679158   170A      1.707851   171A      1.753145  
     172A      1.784439   173A      1.796372   174A      1.832851  
     175A      1.868322   176A      1.897328   177A      1.914770  
     178A      1.936354   179A      1.947350   180A      1.969374  
     181A      1.975771   182A      2.002746   183A      2.026398  
     184A      2.039035   185A      2.047784   186A      2.051427  
     187A      2.066805   188A      2.085931   189A      2.117821  
     190A      2.134771   191A      2.167422   192A      2.173453  
     193A      2.196712   194A      2.257801   195A      2.278171  
     196A      2.324636   197A      2.340245   198A      2.352584  
     199A      2.373706   200A      2.399226   201A      2.423402  
     202A      2.470848   203A      2.487084   204A      2.492459  
     205A      2.557436   206A      2.575597   207A      2.620271  
     208A      2.689337   209A      2.711329   210A      2.727334  
     211A      2.777161   212A      2.799044   213A      2.806407  
     214A      2.825140   215A      2.860664   216A      2.884575  
     217A      2.898508   218A      2.970285   219A      2.982855  
     220A      3.015681   221A      3.046802   222A      3.055813  
     223A      3.069930   224A      3.117206   225A      3.147856  
     226A      3.189836   227A      3.256521   228A      3.284814  
     229A      3.318779   230A      3.349669   231A      3.370734  
     232A      3.388704   233A      3.398924   234A      3.439149  
     235A      3.455819   236A      3.478931   237A      3.516271  
     238A      3.520226   239A      3.567234   240A      3.582182  
     241A      3.627821   242A      3.636950   243A      3.639156  
     244A      3.648372   245A      3.663283   246A      3.682475  
     247A      3.693598   248A      3.698995   249A      3.714341  
     250A      3.735066   251A      3.742658   252A      3.794667  
     253A      3.814356   254A      3.834443   255A      3.851521  
     256A      3.905136   257A      3.934846   258A      4.017658  
     259A      4.061836   260A      4.159277   261A      4.188658  
     262A      4.326537   263A      4.362530   264A      4.400360  
     265A      4.480485   266A      4.526445   267A      4.532700  
     268A      4.557077   269A      4.571045   270A      4.601280  
     271A      4.744602   272A      4.841501   273A      4.859151  
     274A      4.908501   275A      5.026435   276A      5.105911  
     277A      5.134933   278A      5.143247   279A      5.225554  
     280A      5.261684   281A      5.271537   282A      5.329606  
     283A      5.367363   284A      5.387835   285A      5.410405  
     286A      5.445624   287A      5.454070   288A      5.488053  
     289A      5.541568   290A      5.646596   291A      5.657299  
     292A      5.670551   293A      5.673135   294A      5.713402  
     295A      5.756473   296A      5.798148   297A      5.858003  
     298A      5.915157   299A      5.980012   300A      6.064822  
     301A      6.077660   302A      6.175745   303A      6.413802  
     304A      6.435388   305A      6.655790   306A      6.718503  
     307A     23.664039   308A     24.457260   309A     33.557910  
     310A     33.699076   311A     34.025856   312A     35.419185  
     313A     35.456945   314A     35.635029   315A     43.788207  
     316A    118.871182  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51075368252566

   => Energetics <=

    Nuclear Repulsion Energy =            344.3698315502851983
    One-Electron Energy =               -1533.6964816792296915
    Two-Electron Energy =                 648.8158964464188330
    Total Energy =                       -540.5107536825256602



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -146.4538

  Electronic Dipole Moment: [e a0]
     X:   -34.2176      Y:    31.0190      Z:   151.3455

  Dipole Moment: [e a0]
     X:    -1.1132      Y:     1.5508      Z:     4.8917     Total:     5.2510

  Dipole Moment: [D]
     X:    -2.8296      Y:     3.9418      Z:    12.4335     Total:    13.3468


*** tstop() called on glados at Thu Oct 25 14:48:48 2018
Module time:
	user time   =      76.91 seconds =       1.28 minutes
	system time =       4.79 seconds =       0.08 minutes
	total time  =         83 seconds =       1.38 minutes
Total time:
	user time   =     401.16 seconds =       6.69 minutes
	system time =     101.57 seconds =       1.69 minutes
	total time  =        516 seconds =       8.60 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:48:48 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     283     283       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5107536825256602 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4582372005642956 [Eh]
	 Opposite-Spin Energy      =      -1.1803055635356909 [Eh]
	 Correlation Energy        =      -1.6385427640999866 [Eh]
	 Total Energy              =    -542.1492964466256126 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1527457335214319 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4163666762428291 [Eh]
	 SCS Correlation Energy    =      -1.5691124097642610 [Eh]
	 SCS Total Energy          =    -542.0798660922898762 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:48:57 2018
Module time:
	user time   =       8.51 seconds =       0.14 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =          9 seconds =       0.15 minutes
Total time:
	user time   =     409.67 seconds =       6.83 minutes
	system time =     102.34 seconds =       1.71 minutes
	total time  =        525 seconds =       8.75 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14929644662561)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.024613600237        0.000000000000        0.000000000000
        2     -542.149296446626      -78.239670596116      -78.239670596116

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 3.1   -78.239671
Molecule: Setting geometry variable R to 3.200000


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

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


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


*** tstart() called on glados
*** at Thu Oct 25 14:48:57 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.696 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.8896
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4795723068E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76952139092356    3.52770e+02   8.61034e-02 
   @DF-RHF iter   1:   -52.60686223763761   -4.05376e+02   4.29360e-02 
   @DF-RHF iter   2:  -256.81456149320292   -2.04208e+02   2.96945e-02 DIIS
   @DF-RHF iter   3:  -294.60559393336280   -3.77910e+01   7.34881e-03 DIIS
   @DF-RHF iter   4:  -296.70729818922803   -2.10170e+00   7.99405e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74341611925803   -3.61179e-02   2.98257e-05 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74357494759084   -1.58828e-04   3.20373e-07 SOSCF, nmicro = 9
   @DF-RHF iter   7:  -296.74357497358574   -2.59949e-08   7.44284e-11 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.74357497358545    2.84217e-13   3.06627e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464607     2A     -5.312791     3A     -5.312790  
       4A     -5.312790     5A     -2.006690     6A     -2.006689  
       7A     -2.006689     8A     -2.006685     9A     -2.006685  
      10A     -0.607673    11A     -0.126067    12A     -0.126053  
      13A     -0.126026  

    Virtual:                                                              

      14A      0.147648    15A      0.171319    16A      0.173286  
      17A      0.177757    18A      0.189488    19A      0.203255  
      20A      0.212380    21A      0.236076    22A      0.238321  
      23A      0.273504    24A      0.279858    25A      0.293358  
      26A      0.301757    27A      0.307297    28A      0.314830  
      29A      0.329344    30A      0.336184    31A      0.340370  
      32A      0.359943    33A      0.371965    34A      0.379126  
      35A      0.383892    36A      0.385689    37A      0.396561  
      38A      0.402700    39A      0.406403    40A      0.411747  
      41A      0.417449    42A      0.432547    43A      0.435843  
      44A      0.437995    45A      0.442538    46A      0.455668  
      47A      0.458842    48A      0.478353    49A      0.484415  
      50A      0.494246    51A      0.500613    52A      0.506278  
      53A      0.515740    54A      0.534677    55A      0.536730  
      56A      0.550554    57A      0.557459    58A      0.563499  
      59A      0.576058    60A      0.587155    61A      0.594198  
      62A      0.600314    63A      0.608797    64A      0.609394  
      65A      0.617386    66A      0.628788    67A      0.630033  
      68A      0.637905    69A      0.656035    70A      0.660291  
      71A      0.673365    72A      0.685579    73A      0.700483  
      74A      0.720771    75A      0.721765    76A      0.727997  
      77A      0.730032    78A      0.743628    79A      0.754784  
      80A      0.762213    81A      0.765657    82A      0.786580  
      83A      0.791180    84A      0.804404    85A      0.814743  
      86A      0.823133    87A      0.831222    88A      0.831799  
      89A      0.837679    90A      0.858428    91A      0.864475  
      92A      0.875869    93A      0.887997    94A      0.902304  
      95A      0.923070    96A      0.933343    97A      0.936720  
      98A      0.948372    99A      0.951321   100A      0.966257  
     101A      0.987322   102A      1.011145   103A      1.014994  
     104A      1.029423   105A      1.032674   106A      1.052410  
     107A      1.072258   108A      1.086287   109A      1.104456  
     110A      1.135421   111A      1.141303   112A      1.167601  
     113A      1.190084   114A      1.248277   115A      1.256708  
     116A      1.295412   117A      1.383396   118A      1.388548  
     119A      1.396318   120A      1.406169   121A      1.411463  
     122A      1.431016   123A      1.437380   124A      1.443310  
     125A      1.453320   126A      1.470656   127A      1.480402  
     128A      1.511386   129A      1.550687   130A      1.560380  
     131A      1.584810   132A      1.592588   133A      1.609299  
     134A      1.636883   135A      1.653488   136A      1.664286  
     137A      1.669652   138A      1.688282   139A      1.724224  
     140A      1.746411   141A      1.753941   142A      1.760032  
     143A      1.777870   144A      1.792461   145A      1.823278  
     146A      1.838264   147A      1.866814   148A      1.876179  
     149A      1.888050   150A      1.920116   151A      1.924112  
     152A      1.943301   153A      1.998326   154A      2.048465  
     155A      2.062720   156A      2.069389   157A      2.080773  
     158A      2.125394   159A      2.137113   160A      2.166924  
     161A      2.179599   162A      2.181039   163A      2.190279  
     164A      2.201486   165A      2.241901   166A      2.255230  
     167A      2.258684   168A      2.303129   169A      2.371740  
     170A      2.380928   171A      2.449851   172A      2.456790  
     173A      2.472592   174A      2.498520   175A      2.518933  
     176A      2.561908   177A      2.606710   178A      2.640572  
     179A      2.731451   180A      2.741716   181A      2.779646  
     182A      2.796223   183A      2.811405   184A      2.853702  
     185A      2.922918   186A      2.952421   187A      2.997438  
     188A      3.005642   189A      3.075554   190A      3.091448  
     191A      3.117243   192A      3.178210   193A      3.251425  
     194A      3.284947   195A      3.322582   196A      3.331606  
     197A      3.362951   198A      3.423357   199A      3.467906  
     200A      3.536617   201A      3.589702   202A      3.662753  
     203A      3.713666   204A      3.746076   205A      3.758038  
     206A      3.761436   207A      3.781422   208A      3.797115  
     209A      3.801323   210A      3.818762   211A      3.832241  
     212A      3.858802   213A      3.869316   214A      3.916946  
     215A      3.952825   216A      3.956612   217A      3.995052  
     218A      4.023623   219A      4.100835   220A      4.183500  
     221A      4.228290   222A      4.252160   223A      4.319939  
     224A      4.397079   225A      4.424013   226A      4.474745  
     227A      4.488859   228A      4.533615   229A      4.599225  
     230A      4.700256   231A      4.745379   232A      4.751741  
     233A      4.775575   234A      4.796837   235A      4.863294  
     236A      4.882664   237A      4.956502   238A      4.978940  
     239A      5.004886   240A      5.059136   241A      5.081774  
     242A      5.113412   243A      5.199042   244A      5.249278  
     245A      5.270184   246A      5.305466   247A      5.477592  
     248A      5.515206   249A      5.521595   250A      5.532397  
     251A      5.561561   252A      5.592013   253A      5.637761  
     254A      5.775259   255A      5.837506   256A      5.932090  
     257A      5.944823   258A      6.037336   259A      6.173799  
     260A      6.210923   261A      6.272589   262A      6.278259  
     263A      6.345943   264A      6.424894   265A      6.476349  
     266A      6.561939   267A      6.642945   268A      6.715899  
     269A      6.721505   270A      6.757170   271A      6.867692  
     272A      6.893849   273A      6.997873   274A      7.179940  
     275A      7.186162   276A      7.195269   277A      7.235668  
     278A      7.279354   279A      7.326542   280A      7.346277  
     281A      7.450748   282A      7.462714   283A      7.531637  
     284A      7.561333   285A      7.572654   286A      7.676976  
     287A      7.699168   288A      7.762783   289A      7.858788  
     290A      7.947906   291A      8.002674   292A      8.158635  
     293A      8.220070   294A      8.230719   295A      8.286412  
     296A      8.468138   297A      8.529816   298A      8.909616  
     299A      9.343930   300A      9.541667   301A      9.664761  
     302A     10.641262   303A     11.647574   304A     14.571960  
     305A     14.687931   306A     14.968038   307A     35.535621  
     308A     35.569040   309A     35.737003   310A     43.895423  
     311A     66.393761   312A     67.362308   313A     94.149119  
     314A     94.305266   315A     94.656457   316A    118.989912  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357497358545

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426817429220364
    Two-Electron Energy =                 227.8991067693366119
    Total Energy =                       -296.7435749735853960



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -151.1781

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   157.2257

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.0476     Total:     6.3022

  Dipole Moment: [D]
     X:    -3.3661      Y:     2.9968      Z:    15.3714     Total:    16.0185


*** tstop() called on glados at Thu Oct 25 14:49:42 2018
Module time:
	user time   =      43.28 seconds =       0.72 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =     453.38 seconds =       7.56 minutes
	system time =     102.76 seconds =       1.71 minutes
	total time  =        570 seconds =       9.50 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:49:42 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     303     303       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435749735854529 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2127922604548025 [Eh]
	 Opposite-Spin Energy      =      -0.3836309075106334 [Eh]
	 Correlation Energy        =      -0.5964231679654359 [Eh]
	 Total Energy              =    -297.3399981415508933 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709307534849342 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4603570890127601 [Eh]
	 SCS Correlation Energy    =      -0.5312878424976943 [Eh]
	 SCS Total Energy          =    -297.2748628160831572 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:49:49 2018
Module time:
	user time   =       5.84 seconds =       0.10 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     459.22 seconds =       7.65 minutes
	system time =     103.20 seconds =       1.72 minutes
	total time  =        577 seconds =       9.62 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33999814155089)

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


*** tstart() called on glados
*** at Thu Oct 25 14:49:49 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.696 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.8896
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4795723068E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -241.20131693213594   -2.41201e+02   1.39493e-02 
   @DF-RHF iter   1:  -243.44453243522321   -2.24322e+00   2.15816e-03 
   @DF-RHF iter   2:  -243.61548966161831   -1.70957e-01   9.86799e-04 DIIS
   @DF-RHF iter   3:  -243.65605466224639   -4.05650e-02   1.79282e-04 DIIS
   @DF-RHF iter   4:  -243.65861468546831   -2.56002e-03   5.78962e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.65886571278301   -2.51027e-04   1.71692e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.65886571616903   -3.38602e-09   9.47646e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789541     2A    -15.789516     3A    -15.787314  
       4A    -11.595805     5A    -11.440189     6A     -1.535449  
       7A     -1.400727     8A     -1.387451     9A     -1.143183  
      10A     -1.042240    11A     -0.977181    12A     -0.938587  
      13A     -0.861946    14A     -0.859266    15A     -0.826396  
      16A     -0.797825    17A     -0.745751    18A     -0.727426  
      19A     -0.622459    20A     -0.593044  

    Virtual:                                                              

      21A     -0.081729    22A     -0.062341    23A     -0.055927  
      24A     -0.047325    25A     -0.027482    26A     -0.022163  
      27A     -0.019457    28A     -0.013576    29A     -0.008122  
      30A     -0.000734    31A      0.006039    32A      0.036823  
      33A      0.046901    34A      0.049326    35A      0.054352  
      36A      0.060040    37A      0.071070    38A      0.075303  
      39A      0.080096    40A      0.089697    41A      0.095494  
      42A      0.106279    43A      0.112087    44A      0.124949  
      45A      0.132826    46A      0.134453    47A      0.139478  
      48A      0.146231    49A      0.155296    50A      0.165297  
      51A      0.167252    52A      0.175304    53A      0.183239  
      54A      0.188002    55A      0.194868    56A      0.201523  
      57A      0.206873    58A      0.215249    59A      0.220149  
      60A      0.228020    61A      0.234685    62A      0.237869  
      63A      0.252945    64A      0.263069    65A      0.269473  
      66A      0.280778    67A      0.282841    68A      0.290116  
      69A      0.295215    70A      0.303892    71A      0.313481  
      72A      0.320056    73A      0.324199    74A      0.327038  
      75A      0.333470    76A      0.337187    77A      0.350711  
      78A      0.360536    79A      0.369957    80A      0.381120  
      81A      0.392953    82A      0.403399    83A      0.411441  
      84A      0.417133    85A      0.419032    86A      0.430497  
      87A      0.433684    88A      0.443872    89A      0.451212  
      90A      0.456282    91A      0.465218    92A      0.477995  
      93A      0.482707    94A      0.492261    95A      0.524264  
      96A      0.530579    97A      0.542884    98A      0.552786  
      99A      0.560256   100A      0.567737   101A      0.576742  
     102A      0.613416   103A      0.619135   104A      0.632064  
     105A      0.641488   106A      0.650353   107A      0.654040  
     108A      0.667673   109A      0.676982   110A      0.683908  
     111A      0.701473   112A      0.708856   113A      0.721580  
     114A      0.731303   115A      0.740002   116A      0.755877  
     117A      0.773684   118A      0.788730   119A      0.803293  
     120A      0.804952   121A      0.827145   122A      0.832294  
     123A      0.841129   124A      0.852153   125A      0.873164  
     126A      0.884707   127A      0.896638   128A      0.938476  
     129A      0.947058   130A      0.963550   131A      0.981847  
     132A      0.999554   133A      1.018563   134A      1.022236  
     135A      1.047613   136A      1.056338   137A      1.061943  
     138A      1.086943   139A      1.112078   140A      1.181542  
     141A      1.199452   142A      1.220750   143A      1.254369  
     144A      1.292161   145A      1.315520   146A      1.389300  
     147A      1.400727   148A      1.403059   149A      1.437893  
     150A      1.451669   151A      1.504373   152A      1.541793  
     153A      1.616627   154A      1.624184   155A      1.648675  
     156A      1.688860   157A      1.736032   158A      1.751209  
     159A      1.806843   160A      1.821666   161A      1.836633  
     162A      1.843523   163A      1.861951   164A      1.866402  
     165A      1.875698   166A      1.878817   167A      1.885042  
     168A      1.887938   169A      1.910372   170A      1.936669  
     171A      1.939744   172A      1.961944   173A      1.983817  
     174A      1.991166   175A      2.015616   176A      2.026600  
     177A      2.035750   178A      2.045992   179A      2.075791  
     180A      2.139838   181A      2.148211   182A      2.153639  
     183A      2.198225   184A      2.206080   185A      2.212403  
     186A      2.227051   187A      2.233191   188A      2.247433  
     189A      2.284662   190A      2.309990   191A      2.313780  
     192A      2.331076   193A      2.344964   194A      2.367897  
     195A      2.405719   196A      2.426717   197A      2.442265  
     198A      2.484964   199A      2.553987   200A      2.575312  
     201A      2.585719   202A      2.633093   203A      2.664868  
     204A      2.672038   205A      2.689058   206A      2.727765  
     207A      2.749382   208A      2.762163   209A      2.830220  
     210A      2.844038   211A      2.875048   212A      2.907191  
     213A      2.918734   214A      2.935897   215A      2.981327  
     216A      3.006395   217A      3.047243   218A      3.122124  
     219A      3.146721   220A      3.177514   221A      3.210331  
     222A      3.229815   223A      3.252411   224A      3.264125  
     225A      3.295065   226A      3.315171   227A      3.334462  
     228A      3.371082   229A      3.376124   230A      3.442136  
     231A      3.447422   232A      3.491480   233A      3.503546  
     234A      3.539857   235A      3.562783   236A      3.585956  
     237A      3.633341   238A      3.673547   239A      3.693713  
     240A      3.755740   241A      3.784998   242A      3.872532  
     243A      3.911388   244A      4.016241   245A      4.038431  
     246A      4.177224   247A      4.214378   248A      4.230675  
     249A      4.258946   250A      4.334503   251A      4.378812  
     252A      4.388003   253A      4.407636   254A      4.430099  
     255A      4.458871   256A      4.599843   257A      4.693531  
     258A      4.716671   259A      4.758943   260A      4.958353  
     261A      4.989620   262A      5.003605   263A      5.078162  
     264A      5.120008   265A      5.129160   266A      5.182659  
     267A      5.226363   268A      5.246045   269A      5.261691  
     270A      5.295364   271A      5.308892   272A      5.340403  
     273A      5.396489   274A      5.497730   275A      5.519706  
     276A      5.526522   277A      5.531109   278A      5.573145  
     279A      5.604921   280A      5.652482   281A      5.713113  
     282A      5.770649   283A      5.835231   284A      5.917893  
     285A      5.931624   286A      6.026792   287A      6.266655  
     288A      6.295280   289A      6.513059   290A      6.572904  
     291A     10.054904   292A     10.074337   293A     10.075228  
     294A     10.079191   295A     10.089518   296A     10.099644  
     297A     10.114451   298A     10.130615   299A     10.153440  
     300A     10.341886   301A     12.573038   302A     12.578414  
     303A     12.631495   304A     12.654745   305A     12.664637  
     306A     17.047466   307A     23.514575   308A     24.311546  
     309A     33.416576   310A     33.556364   311A     33.876232  
     312A     84.046080   313A     84.085356   314A     84.279435  
     315A     88.260561   316A    289.012313  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.65886571616903

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4811982978505966
    Two-Electron Energy =                 266.3793006973542106
    Total Energy =                       -243.6588657161690321



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5645      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5645      Z:     0.0000     Total:     0.5646

  Dipole Moment: [D]
     X:     0.0243      Y:     1.4349      Z:     0.0001     Total:     1.4351


*** tstop() called on glados at Thu Oct 25 14:50:29 2018
Module time:
	user time   =      37.64 seconds =       0.63 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         40 seconds =       0.67 minutes
Total time:
	user time   =     496.86 seconds =       8.28 minutes
	system time =     103.99 seconds =       1.73 minutes
	total time  =        617 seconds =      10.28 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:50:29 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     296     296       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6588657161690321 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2373515164291912 [Eh]
	 Opposite-Spin Energy      =      -0.7878062433543932 [Eh]
	 Correlation Energy        =      -1.0251577597835844 [Eh]
	 Total Energy              =    -244.6840234759526140 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0791171721430637 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9453674920252718 [Eh]
	 SCS Correlation Energy    =      -1.0244846641683356 [Eh]
	 SCS Total Energy          =    -244.6833503803373731 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:50:36 2018
Module time:
	user time   =       6.54 seconds =       0.11 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     503.40 seconds =       8.39 minutes
	system time =     104.53 seconds =       1.74 minutes
	total time  =        624 seconds =      10.40 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.68402347595261)

   ==> 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 glados
*** at Thu Oct 25 14:50:36 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [MHz]
  Nuclear repulsion =  340.661736937548369

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.696 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       3.8896
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4795723068E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    76.39577232349444    7.63958e+01   8.36388e-02 
   @DF-RHF iter   1:  -328.07592902153436   -4.04472e+02   3.40874e-02 
   @DF-RHF iter   2:  -123.15555878007012    2.04920e+02   5.05318e-02 DIIS
   @DF-RHF iter   3:  -406.21279992146066   -2.83057e+02   5.37231e-02 DIIS
   @DF-RHF iter   4:  -417.34055639808787   -1.11278e+01   5.30112e-02 DIIS
   @DF-RHF iter   5:  -482.02909872243549   -6.46885e+01   3.49733e-02 DIIS
   @DF-RHF iter   6:  -536.19439000107263   -5.41653e+01   1.15561e-02 DIIS
   @DF-RHF iter   7:  -539.07885909661650   -2.88447e+00   5.53032e-03 DIIS
   @DF-RHF iter   8:  -540.31963150955039   -1.24077e+00   2.01013e-03 SOSCF, nmicro = 14
   @DF-RHF iter   9:  -540.50033167473407   -1.80700e-01   2.50072e-04 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.51383903234444   -1.35074e-02   2.69841e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.51404391205028   -2.04880e-04   6.08776e-07 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.51404400137335   -8.93231e-08   2.78249e-10 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.51404400137324    1.13687e-13   2.14472e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.652311     2A    -15.651066     3A    -15.639869  
       4A    -11.453358     5A    -11.294427     6A     -7.587072  
       7A     -5.435512     8A     -5.435375     9A     -5.435056  
      10A     -2.129614    11A     -2.129602    12A     -2.129230  
      13A     -2.129096    14A     -2.129029    15A     -1.392510  
      16A     -1.255920    17A     -1.250097    18A     -0.998830  
      19A     -0.902159    20A     -0.836704    21A     -0.801165  
      22A     -0.741464    23A     -0.724106    24A     -0.721532  
      25A     -0.676272    26A     -0.653120    27A     -0.602563  
      28A     -0.583774    29A     -0.486640    30A     -0.446993  
      31A     -0.253910    32A     -0.252997    33A     -0.251699  

    Virtual:                                                              

      34A      0.032383    35A      0.059033    36A      0.061954  
      37A      0.086515    38A      0.090449    39A      0.094975  
      40A      0.098567    41A      0.102417    42A      0.106116  
      43A      0.128448    44A      0.149938    45A      0.156471  
      46A      0.162806    47A      0.176150    48A      0.182614  
      49A      0.186598    50A      0.196614    51A      0.209061  
      52A      0.216787    53A      0.234266    54A      0.237293  
      55A      0.243244    56A      0.254280    57A      0.262807  
      58A      0.268239    59A      0.280440    60A      0.287955  
      61A      0.289038    62A      0.293786    63A      0.302659  
      64A      0.304772    65A      0.312177    66A      0.315930  
      67A      0.320779    68A      0.329976    69A      0.333788  
      70A      0.343093    71A      0.346057    72A      0.357110  
      73A      0.367345    74A      0.377294    75A      0.379955  
      76A      0.391313    77A      0.399949    78A      0.411688  
      79A      0.419277    80A      0.426442    81A      0.431447  
      82A      0.437296    83A      0.439134    84A      0.448145  
      85A      0.451454    86A      0.459258    87A      0.477007  
      88A      0.486395    89A      0.488813    90A      0.495548  
      91A      0.505101    92A      0.509588    93A      0.512737  
      94A      0.534335    95A      0.538076    96A      0.546682  
      97A      0.549985    98A      0.556829    99A      0.561927  
     100A      0.565851   101A      0.580904   102A      0.584239  
     103A      0.594636   104A      0.600103   105A      0.606946  
     106A      0.615396   107A      0.638217   108A      0.650292  
     109A      0.657293   110A      0.663389   111A      0.679554  
     112A      0.693285   113A      0.700523   114A      0.719727  
     115A      0.735218   116A      0.738323   117A      0.743991  
     118A      0.773394   119A      0.779933   120A      0.786865  
     121A      0.805607   122A      0.834315   123A      0.848210  
     124A      0.856671   125A      0.880804   126A      0.903592  
     127A      0.910197   128A      0.927341   129A      0.929430  
     130A      0.935707   131A      0.951652   132A      0.954527  
     133A      0.966321   134A      0.978514   135A      0.999455  
     136A      1.018072   137A      1.044158   138A      1.064082  
     139A      1.073502   140A      1.094931   141A      1.116780  
     142A      1.132751   143A      1.145119   144A      1.153667  
     145A      1.160686   146A      1.184703   147A      1.192528  
     148A      1.212292   149A      1.230872   150A      1.280189  
     151A      1.283456   152A      1.295620   153A      1.314171  
     154A      1.325831   155A      1.350188   156A      1.370543  
     157A      1.380763   158A      1.396815   159A      1.418687  
     160A      1.459598   161A      1.478910   162A      1.527995  
     163A      1.535858   164A      1.542858   165A      1.577324  
     166A      1.580343   167A      1.628770   168A      1.643133  
     169A      1.669803   170A      1.695221   171A      1.749640  
     172A      1.774258   173A      1.792731   174A      1.829372  
     175A      1.862170   176A      1.896695   177A      1.911321  
     178A      1.933575   179A      1.944823   180A      1.968592  
     181A      1.974617   182A      1.997500   183A      2.017544  
     184A      2.032430   185A      2.037345   186A      2.044805  
     187A      2.060046   188A      2.084006   189A      2.113198  
     190A      2.131245   191A      2.161715   192A      2.169272  
     193A      2.193791   194A      2.251854   195A      2.270163  
     196A      2.314719   197A      2.336109   198A      2.347511  
     199A      2.362759   200A      2.394240   201A      2.417186  
     202A      2.468253   203A      2.481947   204A      2.486135  
     205A      2.554529   206A      2.571513   207A      2.617383  
     208A      2.686655   209A      2.706380   210A      2.724162  
     211A      2.773987   212A      2.795420   213A      2.803660  
     214A      2.821170   215A      2.853633   216A      2.876555  
     217A      2.895338   218A      2.965161   219A      2.979475  
     220A      3.011621   221A      3.044836   222A      3.050000  
     223A      3.065286   224A      3.112270   225A      3.144083  
     226A      3.187994   227A      3.254578   228A      3.282124  
     229A      3.316432   230A      3.345842   231A      3.368451  
     232A      3.385735   233A      3.391934   234A      3.435919  
     235A      3.453377   236A      3.476409   237A      3.513957  
     238A      3.518112   239A      3.561347   240A      3.579245  
     241A      3.625330   242A      3.635819   243A      3.637318  
     244A      3.644324   245A      3.660613   246A      3.678313  
     247A      3.685089   248A      3.690994   249A      3.706832  
     250A      3.726534   251A      3.736063   252A      3.788739  
     253A      3.801237   254A      3.818388   255A      3.848638  
     256A      3.902144   257A      3.932051   258A      4.015027  
     259A      4.055919   260A      4.156229   261A      4.184747  
     262A      4.323158   263A      4.359620   264A      4.397817  
     265A      4.477166   266A      4.523928   267A      4.530248  
     268A      4.550659   269A      4.567702   270A      4.598573  
     271A      4.742393   272A      4.838100   273A      4.856723  
     274A      4.904250   275A      5.013347   276A      5.102163  
     277A      5.129786   278A      5.140677   279A      5.222353  
     280A      5.259066   281A      5.268714   282A      5.325790  
     283A      5.365104   284A      5.385595   285A      5.405564  
     286A      5.442251   287A      5.451101   288A      5.484752  
     289A      5.539274   290A      5.643468   291A      5.655060  
     292A      5.667874   293A      5.670352   294A      5.710456  
     295A      5.749827   296A      5.794536   297A      5.854960  
     298A      5.912023   299A      5.977100   300A      6.060158  
     301A      6.075088   302A      6.171994   303A      6.410860  
     304A      6.432948   305A      6.653075   306A      6.715366  
     307A     23.659991   308A     24.453823   309A     33.552977  
     310A     33.696107   311A     34.022355   312A     35.413237  
     313A     35.446570   314A     35.614134   315A     43.772959  
     316A    118.867775  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51404400137324

   => Energetics <=

    Nuclear Repulsion Energy =            340.6617369375483690
    One-Electron Energy =               -1526.2254181568609965
    Two-Electron Energy =                 645.0496372179394484
    Total Energy =                       -540.5140440013732359



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -151.1781

  Electronic Dipole Moment: [e a0]
     X:   -34.2196      Y:    31.0255      Z:   156.2410

  Dipole Moment: [e a0]
     X:    -1.1152      Y:     1.5573      Z:     5.0629     Total:     5.4131

  Dipole Moment: [D]
     X:    -2.8346      Y:     3.9582      Z:    12.8686     Total:    13.7587


*** tstop() called on glados at Thu Oct 25 14:51:55 2018
Module time:
	user time   =      72.79 seconds =       1.21 minutes
	system time =       4.50 seconds =       0.07 minutes
	total time  =         79 seconds =       1.32 minutes
Total time:
	user time   =     576.19 seconds =       9.60 minutes
	system time =     109.03 seconds =       1.82 minutes
	total time  =        703 seconds =      11.72 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:51:55 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     283     283       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5140440013732359 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4571216918394699 [Eh]
	 Opposite-Spin Energy      =      -1.1788631292819880 [Eh]
	 Correlation Energy        =      -1.6359848211214580 [Eh]
	 Total Energy              =    -542.1500288224947326 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1523738972798233 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4146357551383855 [Eh]
	 SCS Correlation Energy    =      -1.5670096524182089 [Eh]
	 SCS Total Energy          =    -542.0810536537914004 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:52:04 2018
Module time:
	user time   =       8.51 seconds =       0.14 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =          9 seconds =       0.15 minutes
Total time:
	user time   =     584.70 seconds =       9.75 minutes
	system time =     109.78 seconds =       1.83 minutes
	total time  =        712 seconds =      11.87 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15002882249473)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.024021617504        0.000000000000        0.000000000000
        2     -542.150028822495      -79.070718200423      -79.070718200423

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 3.2   -79.070718
Molecule: Setting geometry variable R to 3.300000


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

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


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


*** tstart() called on glados
*** at Thu Oct 25 14:52:05 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.694 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.1400
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4832083653E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76934768942624    3.52769e+02   8.57402e-02 
   @DF-RHF iter   1:   -51.94672683465853   -4.04716e+02   4.28396e-02 
   @DF-RHF iter   2:  -256.81935110446500   -2.04873e+02   2.96732e-02 DIIS
   @DF-RHF iter   3:  -294.58004742109409   -3.77607e+01   7.40067e-03 DIIS
   @DF-RHF iter   4:  -296.70593764202397   -2.12589e+00   8.05423e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74339109934658   -3.74535e-02   3.18656e-05 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74357457891784   -1.83480e-04   3.74239e-07 SOSCF, nmicro = 9
   @DF-RHF iter   7:  -296.74357461487546   -3.59576e-08   1.02858e-10 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.74357461487591   -4.54747e-13   4.15402e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464602     2A     -5.312787     3A     -5.312787  
       4A     -5.312786     5A     -2.006686     6A     -2.006686  
       7A     -2.006685     8A     -2.006681     9A     -2.006681  
      10A     -0.607672    11A     -0.126067    12A     -0.126054  
      13A     -0.126026  

    Virtual:                                                              

      14A      0.146249    15A      0.170612    16A      0.174241  
      17A      0.177678    18A      0.189296    19A      0.202275  
      20A      0.211277    21A      0.234456    22A      0.237062  
      23A      0.271954    24A      0.277922    25A      0.292085  
      26A      0.300281    27A      0.305813    28A      0.313010  
      29A      0.328197    30A      0.334717    31A      0.338944  
      32A      0.357534    33A      0.369766    34A      0.377089  
      35A      0.381926    36A      0.385192    37A      0.395072  
      38A      0.400410    39A      0.404593    40A      0.410203  
      41A      0.416647    42A      0.431301    43A      0.434827  
      44A      0.436229    45A      0.441501    46A      0.453754  
      47A      0.457792    48A      0.475792    49A      0.482386  
      50A      0.492555    51A      0.497876    52A      0.504497  
      53A      0.513990    54A      0.531973    55A      0.534722  
      56A      0.549160    57A      0.555110    58A      0.561239  
      59A      0.574299    60A      0.585437    61A      0.592359  
      62A      0.598139    63A      0.606054    64A      0.608100  
      65A      0.615505    66A      0.626755    67A      0.627557  
      68A      0.636179    69A      0.650760    70A      0.658004  
      71A      0.670252    72A      0.684348    73A      0.699076  
      74A      0.718582    75A      0.720322    76A      0.725478  
      77A      0.726806    78A      0.741296    79A      0.750767  
      80A      0.759560    81A      0.763698    82A      0.782398  
      83A      0.791153    84A      0.796830    85A      0.811672  
      86A      0.819932    87A      0.826751    88A      0.830523  
      89A      0.833895    90A      0.855210    91A      0.861372  
      92A      0.871128    93A      0.882862    94A      0.896221  
      95A      0.920454    96A      0.929107    97A      0.934830  
      98A      0.945058    99A      0.946475   100A      0.963346  
     101A      0.983038   102A      1.005024   103A      1.010459  
     104A      1.026514   105A      1.030972   106A      1.049090  
     107A      1.069418   108A      1.083547   109A      1.104466  
     110A      1.133084   111A      1.139113   112A      1.158034  
     113A      1.187605   114A      1.243841   115A      1.253593  
     116A      1.291353   117A      1.381866   118A      1.385749  
     119A      1.393495   120A      1.402727   121A      1.408242  
     122A      1.426475   123A      1.435818   124A      1.440481  
     125A      1.448523   126A      1.467332   127A      1.476617  
     128A      1.503349   129A      1.542782   130A      1.554063  
     131A      1.574079   132A      1.586234   133A      1.602867  
     134A      1.632155   135A      1.650523   136A      1.661609  
     137A      1.663904   138A      1.682374   139A      1.720415  
     140A      1.741040   141A      1.745508   142A      1.752413  
     143A      1.769687   144A      1.786609   145A      1.818026  
     146A      1.830300   147A      1.859102   148A      1.871544  
     149A      1.877373   150A      1.912796   151A      1.918462  
     152A      1.933727   153A      1.993748   154A      2.037569  
     155A      2.058244   156A      2.065314   157A      2.068851  
     158A      2.108739   159A      2.132740   160A      2.164129  
     161A      2.176102   162A      2.177947   163A      2.186524  
     164A      2.202513   165A      2.231680   166A      2.249022  
     167A      2.254442   168A      2.297420   169A      2.367950  
     170A      2.373414   171A      2.444635   172A      2.448187  
     173A      2.468269   174A      2.494806   175A      2.514517  
     176A      2.556438   177A      2.602690   178A      2.636554  
     179A      2.729355   180A      2.738391   181A      2.775620  
     182A      2.792272   183A      2.804617   184A      2.841871  
     185A      2.916529   186A      2.947628   187A      2.991722  
     188A      3.000481   189A      3.071646   190A      3.086268  
     191A      3.113207   192A      3.174994   193A      3.248009  
     194A      3.282132   195A      3.318560   196A      3.327558  
     197A      3.360131   198A      3.420144   199A      3.464693  
     200A      3.533611   201A      3.586837   202A      3.660676  
     203A      3.711001   204A      3.743232   205A      3.756446  
     206A      3.759249   207A      3.775630   208A      3.788979  
     209A      3.796789   210A      3.811107   211A      3.824738  
     212A      3.840459   213A      3.861808   214A      3.910141  
     215A      3.949135   216A      3.952583   217A      3.990391  
     218A      4.019277   219A      4.095198   220A      4.179491  
     221A      4.220135   222A      4.247965   223A      4.316009  
     224A      4.393256   225A      4.420247   226A      4.469460  
     227A      4.484342   228A      4.529850   229A      4.594655  
     230A      4.697235   231A      4.741416   232A      4.746424  
     233A      4.771157   234A      4.793068   235A      4.857537  
     236A      4.880169   237A      4.952787   238A      4.971466  
     239A      5.001767   240A      5.054954   241A      5.078711  
     242A      5.095946   243A      5.196045   244A      5.244836  
     245A      5.264008   246A      5.285087   247A      5.473490  
     248A      5.511957   249A      5.517902   250A      5.526866  
     251A      5.548761   252A      5.586414   253A      5.632482  
     254A      5.765771   255A      5.832756   256A      5.928454  
     257A      5.940076   258A      6.031449   259A      6.169962  
     260A      6.207015   261A      6.268137   262A      6.273159  
     263A      6.337852   264A      6.418613   265A      6.472185  
     266A      6.558842   267A      6.638462   268A      6.712272  
     269A      6.716315   270A      6.753969   271A      6.864273  
     272A      6.890482   273A      6.994838   274A      7.176103  
     275A      7.182753   276A      7.192085   277A      7.230686  
     278A      7.274742   279A      7.322247   280A      7.337855  
     281A      7.445550   282A      7.459619   283A      7.523645  
     284A      7.556664   285A      7.568149   286A      7.672845  
     287A      7.690649   288A      7.759520   289A      7.855576  
     290A      7.944015   291A      7.997509   292A      8.154255  
     293A      8.217003   294A      8.227249   295A      8.283057  
     296A      8.462801   297A      8.525250   298A      8.902485  
     299A      9.340415   300A      9.538260   301A      9.658861  
     302A     10.637233   303A     11.643217   304A     14.567430  
     305A     14.684632   306A     14.963932   307A     35.529820  
     308A     35.559047   309A     35.715481   310A     43.880511  
     311A     66.389067   312A     67.357734   313A     94.143544  
     314A     94.301970   315A     94.651837   316A    118.986075  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357461487591

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427535642202429
    Two-Electron Energy =                 227.8991789493443889
    Total Energy =                       -296.7435746148758540



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -155.9024

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   162.1392

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.2367     Total:     6.4839

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    15.8522     Total:    16.4804


*** tstop() called on glados at Thu Oct 25 14:52:50 2018
Module time:
	user time   =      43.26 seconds =       0.72 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =     628.39 seconds =      10.47 minutes
	system time =     110.20 seconds =       1.84 minutes
	total time  =        758 seconds =      12.63 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:52:50 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     303     303       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435746148759108 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2126760243731735 [Eh]
	 Opposite-Spin Energy      =      -0.3832624896130458 [Eh]
	 Correlation Energy        =      -0.5959385139862192 [Eh]
	 Total Energy              =    -297.3395131288621087 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708920081243912 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4599149875356549 [Eh]
	 SCS Correlation Energy    =      -0.5308069956600461 [Eh]
	 SCS Total Energy          =    -297.2743816105359542 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:52:56 2018
Module time:
	user time   =       5.81 seconds =       0.10 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =     634.20 seconds =      10.57 minutes
	system time =     110.66 seconds =       1.84 minutes
	total time  =        764 seconds =      12.73 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33951312886211)

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


*** tstart() called on glados
*** at Thu Oct 25 14:52:56 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.694 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.1400
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4832083653E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -241.20145233228664   -2.41201e+02   1.39434e-02 
   @DF-RHF iter   1:  -243.44453527166263   -2.24308e+00   2.15815e-03 
   @DF-RHF iter   2:  -243.61548894905181   -1.70954e-01   9.86800e-04 DIIS
   @DF-RHF iter   3:  -243.65605452179196   -4.05656e-02   1.79286e-04 DIIS
   @DF-RHF iter   4:  -243.65861452699230   -2.56001e-03   5.79030e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.65886558797519   -2.51061e-04   1.71705e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.65886559136229   -3.38710e-09   9.47822e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789552     2A    -15.789524     3A    -15.787320  
       4A    -11.595806     5A    -11.440192     6A     -1.535454  
       7A     -1.400733     8A     -1.387454     9A     -1.143187  
      10A     -1.042244    11A     -0.977186    12A     -0.938591  
      13A     -0.861951    14A     -0.859269    15A     -0.826398  
      16A     -0.797831    17A     -0.745754    18A     -0.727430  
      19A     -0.622461    20A     -0.593046  

    Virtual:                                                              

      21A     -0.081744    22A     -0.061943    23A     -0.055710  
      24A     -0.046678    25A     -0.027680    26A     -0.022277  
      27A     -0.019817    28A     -0.013644    29A     -0.008147  
      30A     -0.000902    31A      0.004960    32A      0.036882  
      33A      0.047020    34A      0.049023    35A      0.054260  
      36A      0.059862    37A      0.070855    38A      0.075095  
      39A      0.080123    40A      0.090056    41A      0.095471  
      42A      0.106141    43A      0.111443    44A      0.124583  
      45A      0.132004    46A      0.133736    47A      0.138227  
      48A      0.145015    49A      0.154555    50A      0.164422  
      51A      0.166703    52A      0.175135    53A      0.182731  
      54A      0.186900    55A      0.194407    56A      0.201015  
      57A      0.205747    58A      0.213716    59A      0.218766  
      60A      0.227037    61A      0.234661    62A      0.236762  
      63A      0.251477    64A      0.262447    65A      0.269148  
      66A      0.280386    67A      0.282700    68A      0.288412  
      69A      0.293969    70A      0.303423    71A      0.313307  
      72A      0.319540    73A      0.323059    74A      0.326453  
      75A      0.331491    76A      0.336775    77A      0.349791  
      78A      0.359988    79A      0.369354    80A      0.380939  
      81A      0.392818    82A      0.398146    83A      0.411295  
      84A      0.416418    85A      0.418087    86A      0.428631  
      87A      0.432821    88A      0.443302    89A      0.448798  
      90A      0.454971    91A      0.465092    92A      0.478354  
      93A      0.481949    94A      0.491274    95A      0.524144  
      96A      0.530213    97A      0.543427    98A      0.551363  
      99A      0.559349   100A      0.567709   101A      0.576098  
     102A      0.610897   103A      0.618737   104A      0.630535  
     105A      0.639485   106A      0.644715   107A      0.652172  
     108A      0.664436   109A      0.671899   110A      0.679642  
     111A      0.699161   112A      0.706863   113A      0.720100  
     114A      0.729371   115A      0.738759   116A      0.755150  
     117A      0.773025   118A      0.787187   119A      0.801599  
     120A      0.804858   121A      0.824863   122A      0.829988  
     123A      0.839679   124A      0.846498   125A      0.865448  
     126A      0.878778   127A      0.894533   128A      0.937367  
     129A      0.946582   130A      0.960289   131A      0.984457  
     132A      1.001060   133A      1.016338   134A      1.021471  
     135A      1.046429   136A      1.054791   137A      1.061024  
     138A      1.086065   139A      1.108553   140A      1.173100  
     141A      1.193851   142A      1.218831   143A      1.251246  
     144A      1.291953   145A      1.315673   146A      1.388575  
     147A      1.399610   148A      1.403261   149A      1.437972  
     150A      1.449225   151A      1.503410   152A      1.536806  
     153A      1.616204   154A      1.623016   155A      1.647477  
     156A      1.686813   157A      1.735094   158A      1.753064  
     159A      1.807906   160A      1.818056   161A      1.833624  
     162A      1.843820   163A      1.855218   164A      1.864422  
     165A      1.873971   166A      1.877463   167A      1.883614  
     168A      1.886765   169A      1.908335   170A      1.932886  
     171A      1.937272   172A      1.958989   173A      1.977644  
     174A      1.989751   175A      2.009569   176A      2.016749  
     177A      2.032955   178A      2.042981   179A      2.072521  
     180A      2.127173   181A      2.135041   182A      2.147884  
     183A      2.193920   184A      2.202987   185A      2.209598  
     186A      2.216689   187A      2.229524   188A      2.244144  
     189A      2.279024   190A      2.305452   191A      2.306676  
     192A      2.328986   193A      2.340229   194A      2.358553  
     195A      2.391456   196A      2.422790   197A      2.437676  
     198A      2.483794   199A      2.552826   200A      2.570260  
     201A      2.584121   202A      2.631752   203A      2.662427  
     204A      2.670732   205A      2.685495   206A      2.721851  
     207A      2.741503   208A      2.758472   209A      2.824746  
     210A      2.841430   211A      2.872240   212A      2.905070  
     213A      2.915541   214A      2.932828   215A      2.977814  
     216A      3.003677   217A      3.047204   218A      3.120988  
     219A      3.145558   220A      3.176753   221A      3.207850  
     222A      3.229309   223A      3.251063   224A      3.259187  
     225A      3.293201   226A      3.314611   227A      3.332483  
     228A      3.370387   229A      3.375874   230A      3.438963  
     231A      3.441551   232A      3.490408   233A      3.503458  
     234A      3.538741   235A      3.560866   236A      3.585776  
     237A      3.632264   238A      3.673022   239A      3.693153  
     240A      3.755139   241A      3.784669   242A      3.872497  
     243A      3.910111   244A      4.015650   245A      4.037353  
     246A      4.174030   247A      4.209330   248A      4.227525  
     249A      4.257657   250A      4.333816   251A      4.378492  
     252A      4.386680   253A      4.404804   254A      4.429376  
     255A      4.458493   256A      4.599319   257A      4.692793  
     258A      4.715972   259A      4.757657   260A      4.958149  
     261A      4.988826   262A      5.003362   263A      5.077374  
     264A      5.119487   265A      5.128638   266A      5.180648  
     267A      5.226255   268A      5.246007   269A      5.259432  
     270A      5.294624   271A      5.308517   272A      5.338859  
     273A      5.396097   274A      5.496994   275A      5.519525  
     276A      5.526207   277A      5.530463   278A      5.572135  
     279A      5.601722   280A      5.651594   281A      5.712187  
     282A      5.769592   283A      5.834907   284A      5.916312  
     285A      5.931389   286A      6.025588   287A      6.266258  
     288A      6.295034   289A      6.512797   290A      6.572368  
     291A     10.052192   292A     10.074109   293A     10.076202  
     294A     10.077383   295A     10.088779   296A     10.097872  
     297A     10.110015   298A     10.121851   299A     10.140100  
     300A     10.312039   301A     12.572123   302A     12.577130  
     303A     12.627642   304A     12.652669   305A     12.661696  
     306A     17.034975   307A     23.513539   308A     24.310726  
     309A     33.413811   310A     33.556116   311A     33.875784  
     312A     84.041499   313A     84.075829   314A     84.256728  
     315A     88.244235   316A    289.001294  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.65886559136229

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4810280622193659
    Two-Electron Energy =                 266.3791305865297545
    Total Energy =                       -243.6588655913622574



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5645      Z:     0.0002

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5645      Z:     0.0002     Total:     0.5646

  Dipole Moment: [D]
     X:     0.0243      Y:     1.4349      Z:     0.0004     Total:     1.4351


*** tstop() called on glados at Thu Oct 25 14:53:36 2018
Module time:
	user time   =      37.74 seconds =       0.63 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         40 seconds =       0.67 minutes
Total time:
	user time   =     671.94 seconds =      11.20 minutes
	system time =     111.44 seconds =       1.86 minutes
	total time  =        804 seconds =      13.40 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:53:36 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     296     296       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6588655913622858 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2373362561045721 [Eh]
	 Opposite-Spin Energy      =      -0.7877533480168747 [Eh]
	 Correlation Energy        =      -1.0250896041214468 [Eh]
	 Total Energy              =    -244.6839551954837191 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0791120853681907 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9453040176202496 [Eh]
	 SCS Correlation Energy    =      -1.0244161029884404 [Eh]
	 SCS Total Energy          =    -244.6832816943507396 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:53:43 2018
Module time:
	user time   =       6.49 seconds =       0.11 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     678.43 seconds =      11.31 minutes
	system time =     112.04 seconds =       1.87 minutes
	total time  =        811 seconds =      13.52 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.68395519548372)

   ==> 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 glados
*** at Thu Oct 25 14:53:43 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [MHz]
  Nuclear repulsion =  337.114634516732849

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.694 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.1400
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4832083653E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    76.39609793008282    7.63961e+01   8.33005e-02 
   @DF-RHF iter   1:  -327.72779676242612   -4.04124e+02   3.41243e-02 
   @DF-RHF iter   2:  -119.97547389631826    2.07752e+02   5.02561e-02 DIIS
   @DF-RHF iter   3:  -407.07455899551223   -2.87099e+02   5.37014e-02 DIIS
   @DF-RHF iter   4:  -442.78029010097413   -3.57057e+01   4.62773e-02 DIIS
   @DF-RHF iter   5:  -508.39155114853259   -6.56113e+01   2.88025e-02 DIIS
   @DF-RHF iter   6:  -537.01513461440732   -2.86236e+01   1.00878e-02 DIIS
   @DF-RHF iter   7:  -539.63895256119463   -2.62382e+00   4.08199e-03 DIIS
   @DF-RHF iter   8:  -540.40991285225448   -7.70960e-01   1.47768e-03 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -540.51482512202892   -1.04912e-01   8.27770e-05 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.51610883471267   -1.28371e-03   2.37746e-06 SOSCF, nmicro = 11
   @DF-RHF iter  11:  -540.51611005868426   -1.22397e-06   3.48420e-09 SOSCF, nmicro = 11
   @DF-RHF iter  12:  -540.51611005868733   -3.06954e-12   2.63693e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.654517     2A    -15.653184     3A    -15.642823  
       4A    -11.455835     5A    -11.297019     6A     -7.586125  
       7A     -5.434520     8A     -5.434409     9A     -5.434146  
      10A     -2.128577    11A     -2.128567    12A     -2.128269  
      13A     -2.128160    14A     -2.128104    15A     -1.394842  
      16A     -1.258294    17A     -1.252260    18A     -1.001189  
      19A     -0.904398    20A     -0.838984    21A     -0.803317  
      22A     -0.738380    23A     -0.726189    24A     -0.723825  
      25A     -0.679298    26A     -0.655591    27A     -0.604678  
      28A     -0.586116    29A     -0.488638    30A     -0.448912  
      31A     -0.252721    32A     -0.251272    33A     -0.250626  

    Virtual:                                                              

      34A      0.031215    35A      0.058235    36A      0.061229  
      37A      0.085479    38A      0.090493    39A      0.095075  
      40A      0.099041    41A      0.102071    42A      0.105254  
      43A      0.126513    44A      0.148775    45A      0.155386  
      46A      0.161740    47A      0.174596    48A      0.181312  
      49A      0.185466    50A      0.195130    51A      0.208093  
      52A      0.215505    53A      0.231979    54A      0.235540  
      55A      0.241394    56A      0.252763    57A      0.260924  
      58A      0.266110    59A      0.278811    60A      0.286671  
      61A      0.288279    62A      0.292825    63A      0.301939  
      64A      0.303974    65A      0.310832    66A      0.314868  
      67A      0.320325    68A      0.329681    69A      0.332217  
      70A      0.341091    71A      0.344704    72A      0.355195  
      73A      0.365889    74A      0.375032    75A      0.377337  
      76A      0.388826    77A      0.398841    78A      0.410099  
      79A      0.417360    80A      0.424477    81A      0.429838  
      82A      0.434669    83A      0.437340    84A      0.445618  
      85A      0.450462    86A      0.458366    87A      0.475616  
      88A      0.483928    89A      0.486857    90A      0.492099  
      91A      0.503205    92A      0.508354    93A      0.511677  
      94A      0.532692    95A      0.536651    96A      0.544375  
      97A      0.548635    98A      0.555110    99A      0.560754  
     100A      0.564162   101A      0.578847   102A      0.582003  
     103A      0.592600   104A      0.598659   105A      0.605754  
     106A      0.612319   107A      0.635386   108A      0.646017  
     109A      0.653892   110A      0.661070   111A      0.673530  
     112A      0.690904   113A      0.699762   114A      0.714781  
     115A      0.731839   116A      0.734563   117A      0.739677  
     118A      0.772066   119A      0.775185   120A      0.784748  
     121A      0.801677   122A      0.832000   123A      0.846134  
     124A      0.855446   125A      0.879154   126A      0.900962  
     127A      0.906186   128A      0.923887   129A      0.925661  
     130A      0.933063   131A      0.947555   132A      0.953648  
     133A      0.963762   134A      0.972878   135A      0.995970  
     136A      1.012804   137A      1.037022   138A      1.063485  
     139A      1.072618   140A      1.093640   141A      1.117029  
     142A      1.133613   143A      1.144516   144A      1.152710  
     145A      1.159166   146A      1.180708   147A      1.191960  
     148A      1.211171   149A      1.230339   150A      1.277401  
     151A      1.281146   152A      1.287988   153A      1.307692  
     154A      1.321651   155A      1.338845   156A      1.362628  
     157A      1.372316   158A      1.390758   159A      1.414199  
     160A      1.452577   161A      1.470642   162A      1.524969  
     163A      1.533504   164A      1.539169   165A      1.575002  
     166A      1.576264   167A      1.622630   168A      1.638883  
     169A      1.661023   170A      1.683761   171A      1.746253  
     172A      1.765929   173A      1.789642   174A      1.826191  
     175A      1.853793   176A      1.896042   177A      1.909885  
     178A      1.931137   179A      1.942139   180A      1.965659  
     181A      1.972826   182A      1.990885   183A      2.008265  
     184A      2.018627   185A      2.029434   186A      2.041407  
     187A      2.056659   188A      2.081058   189A      2.108794  
     190A      2.127968   191A      2.155318   192A      2.165942  
     193A      2.190945   194A      2.243163   195A      2.261380  
     196A      2.305143   197A      2.332399   198A      2.343276  
     199A      2.352608   200A      2.389669   201A      2.411798  
     202A      2.465690   203A      2.477643   204A      2.480767  
     205A      2.551591   206A      2.567654   207A      2.614420  
     208A      2.683947   209A      2.701568   210A      2.721141  
     211A      2.770856   212A      2.791246   213A      2.801103  
     214A      2.817506   215A      2.845447   216A      2.869233  
     217A      2.892821   218A      2.960398   219A      2.976180  
     220A      3.007865   221A      3.041670   222A      3.044032  
     223A      3.060354   224A      3.107052   225A      3.140280  
     226A      3.186157   227A      3.252680   228A      3.279222  
     229A      3.314014   230A      3.342131   231A      3.365933  
     232A      3.382516   233A      3.385409   234A      3.432844  
     235A      3.451048   236A      3.473603   237A      3.511476  
     238A      3.515772   239A      3.556722   240A      3.576266  
     241A      3.623137   242A      3.634657   243A      3.636050  
     244A      3.640558   245A      3.658100   246A      3.673952  
     247A      3.677932   248A      3.682162   249A      3.700740  
     250A      3.714930   251A      3.734662   252A      3.777046  
     253A      3.786506   254A      3.812303   255A      3.844614  
     256A      3.898749   257A      3.929303   258A      4.012694  
     259A      4.051186   260A      4.153276   261A      4.180841  
     262A      4.319403   263A      4.356599   264A      4.395194  
     265A      4.473999   266A      4.521370   267A      4.527518  
     268A      4.544226   269A      4.564706   270A      4.595896  
     271A      4.739933   272A      4.834601   273A      4.853994  
     274A      4.899509   275A      5.000560   276A      5.099179  
     277A      5.125608   278A      5.138307   279A      5.218990  
     280A      5.256411   281A      5.265859   282A      5.321728  
     283A      5.362808   284A      5.383340   285A      5.400785  
     286A      5.438872   287A      5.448272   288A      5.481155  
     289A      5.536655   290A      5.640251   291A      5.652829  
     292A      5.665126   293A      5.667680   294A      5.707460  
     295A      5.743897   296A      5.791294   297A      5.851747  
     298A      5.908717   299A      5.974354   300A      6.056012  
     301A      6.072433   302A      6.168263   303A      6.407997  
     304A      6.430496   305A      6.650461   306A      6.712383  
     307A     23.656438   308A     24.450572   309A     33.548090  
     310A     33.693473   311A     34.019163   312A     35.408352  
     313A     35.437523   314A     35.593685   315A     43.758941  
     316A    118.864806  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51611005868733

   => Energetics <=

    Nuclear Repulsion Energy =            337.1146345167328491
    One-Electron Energy =               -1519.0739215628827878
    Two-Electron Energy =                 641.4431769874626070
    Total Energy =                       -540.5161100586873317



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -155.9024

  Electronic Dipole Moment: [e a0]
     X:   -34.2226      Y:    31.0317      Z:   161.1418

  Dipole Moment: [e a0]
     X:    -1.1182      Y:     1.5635      Z:     5.2394     Total:     5.5808

  Dipole Moment: [D]
     X:    -2.8422      Y:     3.9740      Z:    13.3171     Total:    14.1851


*** tstop() called on glados at Thu Oct 25 14:54:53 2018
Module time:
	user time   =      64.61 seconds =       1.08 minutes
	system time =       3.93 seconds =       0.07 minutes
	total time  =         70 seconds =       1.17 minutes
Total time:
	user time   =     743.05 seconds =      12.38 minutes
	system time =     115.97 seconds =       1.93 minutes
	total time  =        881 seconds =      14.68 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:54:53 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     283     283       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5161100586873317 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4561379879494407 [Eh]
	 Opposite-Spin Energy      =      -1.1775786797434644 [Eh]
	 Correlation Energy        =      -1.6337166676929051 [Eh]
	 Total Energy              =    -542.1498267263801836 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1520459959831469 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4130944156921572 [Eh]
	 SCS Correlation Energy    =      -1.5651404116753040 [Eh]
	 SCS Total Energy          =    -542.0812504703626473 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:55:03 2018
Module time:
	user time   =       8.38 seconds =       0.14 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         10 seconds =       0.17 minutes
Total time:
	user time   =     751.44 seconds =      12.52 minutes
	system time =     116.72 seconds =       1.95 minutes
	total time  =        891 seconds =      14.85 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14982672638018)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.023468324346        0.000000000000        0.000000000000
        2     -542.149826726380      -79.291097681395      -79.291097681395

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 3.3   -79.291098
Molecule: Setting geometry variable R to 3.400000


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

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


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


*** tstart() called on glados
*** at Thu Oct 25 14:55:03 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.692 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.4684
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4859267076E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.80589895221482    3.52806e+02   8.53961e-02 
   @DF-RHF iter   1:   -51.67364073905660   -4.04480e+02   4.29371e-02 
   @DF-RHF iter   2:  -256.84448419937382   -2.05171e+02   2.96550e-02 DIIS
   @DF-RHF iter   3:  -294.62193185102365   -3.77774e+01   7.31084e-03 DIIS
   @DF-RHF iter   4:  -296.70804311744837   -2.08611e+00   7.98493e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74342845643184   -3.53853e-02   2.86932e-05 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74357461979525   -1.46163e-04   2.94448e-07 SOSCF, nmicro = 9
   @DF-RHF iter   7:  -296.74357464183976   -2.20445e-08   6.29126e-11 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.74357464183987   -1.13687e-13   2.49620e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464599     2A     -5.312784     3A     -5.312784  
       4A     -5.312783     5A     -2.006684     6A     -2.006683  
       7A     -2.006682     8A     -2.006678     9A     -2.006678  
      10A     -0.607672    11A     -0.126067    12A     -0.126055  
      13A     -0.126026  

    Virtual:                                                              

      14A      0.144863    15A      0.169790    16A      0.175169  
      17A      0.177532    18A      0.189158    19A      0.201339  
      20A      0.210212    21A      0.232849    22A      0.235810  
      23A      0.270339    24A      0.276103    25A      0.290754  
      26A      0.298805    27A      0.304360    28A      0.311211  
      29A      0.327019    30A      0.333344    31A      0.337603  
      32A      0.355132    33A      0.367422    34A      0.375146  
      35A      0.379864    36A      0.383789    37A      0.393942  
      38A      0.398039    39A      0.402832    40A      0.408876  
      41A      0.415723    42A      0.429346    43A      0.433767  
      44A      0.435181    45A      0.440468    46A      0.451892  
      47A      0.456684    48A      0.473322    49A      0.480392  
      50A      0.490822    51A      0.495215    52A      0.502719  
      53A      0.512245    54A      0.528814    55A      0.532769  
      56A      0.547744    57A      0.552515    58A      0.559389  
      59A      0.572665    60A      0.583723    61A      0.590438  
      62A      0.595778    63A      0.603267    64A      0.606844  
      65A      0.613760    66A      0.624215    67A      0.625593  
      68A      0.634445    69A      0.645629    70A      0.655912  
      71A      0.667236    72A      0.683220    73A      0.697895  
      74A      0.715643    75A      0.719380    76A      0.722596  
      77A      0.724658    78A      0.738984    79A      0.746936  
      80A      0.756488    81A      0.761583    82A      0.777913  
      83A      0.787107    84A      0.793585    85A      0.808206  
      86A      0.816377    87A      0.822450    88A      0.829490  
      89A      0.830839    90A      0.852242    91A      0.857885  
      92A      0.866693    93A      0.877484    94A      0.890782  
      95A      0.917535    96A      0.924270    97A      0.932809  
      98A      0.940323    99A      0.943921   100A      0.960400  
     101A      0.978957   102A      0.998689   103A      1.005929  
     104A      1.023751   105A      1.028996   106A      1.046152  
     107A      1.066251   108A      1.080808   109A      1.104884  
     110A      1.130634   111A      1.136821   112A      1.148796  
     113A      1.185550   114A      1.237224   115A      1.252053  
     116A      1.288039   117A      1.375522   118A      1.386920  
     119A      1.391573   120A      1.400282   121A      1.405191  
     122A      1.423200   123A      1.429816   124A      1.440218  
     125A      1.443543   126A      1.465759   127A      1.473268  
     128A      1.496344   129A      1.534761   130A      1.548343  
     131A      1.565935   132A      1.580121   133A      1.597318  
     134A      1.627774   135A      1.647773   136A      1.658065  
     137A      1.659572   138A      1.676163   139A      1.717152  
     140A      1.736277   141A      1.737686   142A      1.745259  
     143A      1.762661   144A      1.780746   145A      1.812731  
     146A      1.821740   147A      1.850919   148A      1.865228  
     149A      1.869595   150A      1.907504   151A      1.913125  
     152A      1.924470   153A      1.989829   154A      2.027290  
     155A      2.046339   156A      2.058440   157A      2.062309  
     158A      2.096537   159A      2.127263   160A      2.158306  
     161A      2.172332   162A      2.176042   163A      2.182251  
     164A      2.202914   165A      2.220796   166A      2.244050  
     167A      2.250907   168A      2.291873   169A      2.364255  
     170A      2.367297   171A      2.437777   172A      2.442034  
     173A      2.464556   174A      2.491371   175A      2.509969  
     176A      2.551476   177A      2.598801   178A      2.632679  
     179A      2.727247   180A      2.734976   181A      2.771487  
     182A      2.788397   183A      2.797943   184A      2.831476  
     185A      2.910672   186A      2.943254   187A      2.986427  
     188A      2.996339   189A      3.067643   190A      3.081721  
     191A      3.109552   192A      3.171826   193A      3.244701  
     194A      3.279339   195A      3.314785   196A      3.323442  
     197A      3.357325   198A      3.417044   199A      3.461566  
     200A      3.530672   201A      3.583864   202A      3.658039  
     203A      3.708220   204A      3.740523   205A      3.754992  
     206A      3.757255   207A      3.770444   208A      3.782227  
     209A      3.791518   210A      3.804418   211A      3.817084  
     212A      3.823788   213A      3.858491   214A      3.904315  
     215A      3.945508   216A      3.949152   217A      3.985269  
     218A      4.014903   219A      4.089258   220A      4.175802  
     221A      4.212359   222A      4.244037   223A      4.312362  
     224A      4.389566   225A      4.416683   226A      4.465386  
     227A      4.480174   228A      4.526094   229A      4.590660  
     230A      4.694264   231A      4.737470   232A      4.741595  
     233A      4.765811   234A      4.789769   235A      4.851881  
     236A      4.876989   237A      4.949200   238A      4.964123  
     239A      4.998734   240A      5.051100   241A      5.075578  
     242A      5.082460   243A      5.193076   244A      5.237706  
     245A      5.252340   246A      5.271767   247A      5.469630  
     248A      5.507973   249A      5.513587   250A      5.520746  
     251A      5.537922   252A      5.581844   253A      5.627460  
     254A      5.756971   255A      5.828233   256A      5.924850  
     257A      5.935958   258A      6.025928   259A      6.166507  
     260A      6.203381   261A      6.263732   262A      6.269042  
     263A      6.330904   264A      6.412859   265A      6.468191  
     266A      6.555830   267A      6.634203   268A      6.708626  
     269A      6.711685   270A      6.750898   271A      6.860836  
     272A      6.887255   273A      6.991858   274A      7.172114  
     275A      7.179496   276A      7.188992   277A      7.226151  
     278A      7.270358   279A      7.317477   280A      7.330071  
     281A      7.440509   282A      7.456687   283A      7.515496  
     284A      7.551810   285A      7.563439   286A      7.668337  
     287A      7.684234   288A      7.756379   289A      7.852373  
     290A      7.940341   291A      7.992868   292A      8.150176  
     293A      8.214056   294A      8.224045   295A      8.279864  
     296A      8.457930   297A      8.520954   298A      8.896597  
     299A      9.336981   300A      9.535038   301A      9.652940  
     302A     10.633473   303A     11.639121   304A     14.563119  
     305A     14.681510   306A     14.960014   307A     35.524857  
     308A     35.550230   309A     35.694971   310A     43.866505  
     311A     66.384964   312A     67.353555   313A     94.138291  
     314A     94.298943   315A     94.647585   316A    118.982481  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357464183987

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428012222315829
    Two-Electron Energy =                 227.8992265803916837
    Total Energy =                       -296.7435746418399276



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -160.6267

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   167.0526

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.4259     Total:     6.6660

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    16.3330     Total:    16.9434


*** tstop() called on glados at Thu Oct 25 14:55:47 2018
Module time:
	user time   =      42.28 seconds =       0.70 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =         44 seconds =       0.73 minutes
Total time:
	user time   =     794.15 seconds =      13.24 minutes
	system time =     117.10 seconds =       1.95 minutes
	total time  =        935 seconds =      15.58 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:55:47 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     303     303       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435746418398708 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2125674985912896 [Eh]
	 Opposite-Spin Energy      =      -0.3829213268248935 [Eh]
	 Correlation Energy        =      -0.5954888254161831 [Eh]
	 Total Energy              =    -297.3390634672560395 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708558328637632 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4595055921898722 [Eh]
	 SCS Correlation Energy    =      -0.5303614250536354 [Eh]
	 SCS Total Energy          =    -297.2739360668934978 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:55:54 2018
Module time:
	user time   =       5.74 seconds =       0.10 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     799.89 seconds =      13.33 minutes
	system time =     117.56 seconds =       1.96 minutes
	total time  =        942 seconds =      15.70 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33906346725604)

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


*** tstart() called on glados
*** at Thu Oct 25 14:55:54 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.692 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.4684
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4859267076E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -241.20154399397043   -2.41202e+02   1.39395e-02 
   @DF-RHF iter   1:  -243.44453511603268   -2.24299e+00   2.15814e-03 
   @DF-RHF iter   2:  -243.61548628458033   -1.70951e-01   9.86799e-04 DIIS
   @DF-RHF iter   3:  -243.65605218219270   -4.05659e-02   1.79289e-04 DIIS
   @DF-RHF iter   4:  -243.65861215963102   -2.55998e-03   5.79079e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.65886324474894   -2.51085e-04   1.71713e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.65886324813656   -3.38761e-09   9.48094e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789560     2A    -15.789530     3A    -15.787325  
       4A    -11.595806     5A    -11.440194     6A     -1.535457  
       7A     -1.400737     8A     -1.387457     9A     -1.143190  
      10A     -1.042247    11A     -0.977190    12A     -0.938593  
      13A     -0.861955    14A     -0.859272    15A     -0.826399  
      16A     -0.797835    17A     -0.745755    18A     -0.727432  
      19A     -0.622461    20A     -0.593048  

    Virtual:                                                              

      21A     -0.081768    22A     -0.061547    23A     -0.055497  
      24A     -0.046047    25A     -0.027851    26A     -0.022384  
      27A     -0.020154    28A     -0.013708    29A     -0.008168  
      30A     -0.001053    31A      0.003921    32A      0.036940  
      33A      0.047136    34A      0.048707    35A      0.054164  
      36A      0.059722    37A      0.070560    38A      0.074855  
      39A      0.080165    40A      0.090273    41A      0.095352  
      42A      0.106004    43A      0.110873    44A      0.124204  
      45A      0.131246    46A      0.133096    47A      0.137008  
      48A      0.143950    49A      0.153879    50A      0.163618  
      51A      0.166256    52A      0.174976    53A      0.182247  
      54A      0.185831    55A      0.193905    56A      0.200446  
      57A      0.204635    58A      0.212218    59A      0.217413  
      60A      0.226010    61A      0.234538    62A      0.235789  
      63A      0.249897    64A      0.261875    65A      0.268607  
      66A      0.279884    67A      0.282458    68A      0.286745  
      69A      0.292655    70A      0.302878    71A      0.312867  
      72A      0.318495    73A      0.322109    74A      0.325963  
      75A      0.330158    76A      0.336405    77A      0.349014  
      78A      0.359439    79A      0.368350    80A      0.380637  
      81A      0.392185    82A      0.392874    83A      0.411157  
      84A      0.415647    85A      0.417249    86A      0.427069  
      87A      0.432213    88A      0.442706    89A      0.446910  
      90A      0.453943    91A      0.464910    92A      0.478654  
      93A      0.481304    94A      0.490590    95A      0.524063  
      96A      0.529824    97A      0.544180    98A      0.550032  
      99A      0.558578   100A      0.567834   101A      0.575594  
     102A      0.608566   103A      0.618449   104A      0.628106  
     105A      0.637968   106A      0.639426   107A      0.650565  
     108A      0.660732   109A      0.667208   110A      0.676629  
     111A      0.695720   112A      0.705546   113A      0.718503  
     114A      0.726738   115A      0.738542   116A      0.754519  
     117A      0.772538   118A      0.785756   119A      0.799552  
     120A      0.804654   121A      0.820954   122A      0.827939  
     123A      0.836613   124A      0.842922   125A      0.858346  
     126A      0.875134   127A      0.892514   128A      0.936458  
     129A      0.945213   130A      0.958278   131A      0.986350  
     132A      1.002693   133A      1.014455   134A      1.021158  
     135A      1.044432   136A      1.053824   137A      1.060385  
     138A      1.085099   139A      1.105531   140A      1.162820  
     141A      1.191499   142A      1.217545   143A      1.247823  
     144A      1.290265   145A      1.316073   146A      1.387832  
     147A      1.398563   148A      1.403191   149A      1.437686  
     150A      1.447407   151A      1.502425   152A      1.531761  
     153A      1.616142   154A      1.622266   155A      1.646290  
     156A      1.685082   157A      1.733886   158A      1.754545  
     159A      1.809732   160A      1.816308   161A      1.833732  
     162A      1.843402   163A      1.852322   164A      1.862771  
     165A      1.872131   166A      1.877264   167A      1.882793  
     168A      1.887101   169A      1.906560   170A      1.928092  
     171A      1.934267   172A      1.955959   173A      1.971170  
     174A      1.987101   175A      2.002045   176A      2.009454  
     177A      2.030662   178A      2.042055   179A      2.068819  
     180A      2.106930   181A      2.125682   182A      2.143689  
     183A      2.189355   184A      2.200815   185A      2.205796  
     186A      2.210396   187A      2.226350   188A      2.240249  
     189A      2.273733   190A      2.298075   191A      2.303169  
     192A      2.325775   193A      2.337030   194A      2.350821  
     195A      2.376247   196A      2.420867   197A      2.433993  
     198A      2.482581   199A      2.551619   200A      2.565336  
     201A      2.582936   202A      2.630694   203A      2.659104  
     204A      2.669757   205A      2.682613   206A      2.714608  
     207A      2.733423   208A      2.757528   209A      2.819927  
     210A      2.839723   211A      2.870218   212A      2.901008  
     213A      2.913164   214A      2.929538   215A      2.974157  
     216A      3.001132   217A      3.047555   218A      3.120512  
     219A      3.144439   220A      3.176167   221A      3.205555  
     222A      3.229038   223A      3.249505   224A      3.253815  
     225A      3.291596   226A      3.314104   227A      3.331124  
     228A      3.369961   229A      3.375737   230A      3.432166  
     231A      3.440798   232A      3.489579   233A      3.503181  
     234A      3.537632   235A      3.558737   236A      3.585602  
     237A      3.630968   238A      3.672610   239A      3.692226  
     240A      3.754511   241A      3.784320   242A      3.872346  
     243A      3.909430   244A      4.015139   245A      4.036319  
     246A      4.169438   247A      4.203796   248A      4.226496  
     249A      4.256699   250A      4.333143   251A      4.378233  
     252A      4.385185   253A      4.402566   254A      4.428775  
     255A      4.458197   256A      4.598921   257A      4.692185  
     258A      4.715307   259A      4.756367   260A      4.958104  
     261A      4.988250   262A      5.003164   263A      5.076548  
     264A      5.118958   265A      5.128039   266A      5.178571  
     267A      5.226165   268A      5.245983   269A      5.257414  
     270A      5.293999   271A      5.308206   272A      5.337071  
     273A      5.395503   274A      5.496316   275A      5.519339  
     276A      5.526001   277A      5.529861   278A      5.571190  
     279A      5.599344   280A      5.651037   281A      5.711178  
     282A      5.768701   283A      5.834712   284A      5.915147  
     285A      5.931126   286A      6.024621   287A      6.265969  
     288A      6.294824   289A      6.512634   290A      6.572046  
     291A     10.049442   292A     10.071984   293A     10.077321  
     294A     10.077657   295A     10.088335   296A     10.096390  
     297A     10.106520   298A     10.115712   299A     10.129160  
     300A     10.283765   301A     12.571397   302A     12.575997  
     303A     12.623813   304A     12.649966   305A     12.658901  
     306A     17.023231   307A     23.512917   308A     24.310129  
     309A     33.411270   310A     33.556060   311A     33.875522  
     312A     84.037858   313A     84.067648   314A     84.235265  
     315A     88.228991   316A    288.991064  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.65886324813656

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4809030052890648
    Two-Electron Energy =                 266.3790078728251274
    Total Energy =                       -243.6588632481365835



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5646      Z:     0.0003

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5646      Z:     0.0003     Total:     0.5646

  Dipole Moment: [D]
     X:     0.0243      Y:     1.4350      Z:     0.0007     Total:     1.4352


*** tstop() called on glados at Thu Oct 25 14:56:33 2018
Module time:
	user time   =      37.14 seconds =       0.62 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         39 seconds =       0.65 minutes
Total time:
	user time   =     837.03 seconds =      13.95 minutes
	system time =     118.34 seconds =       1.97 minutes
	total time  =        981 seconds =      16.35 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:56:33 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     296     296       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6588632481365551 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2373228548853487 [Eh]
	 Opposite-Spin Energy      =      -0.7877068026891954 [Eh]
	 Correlation Energy        =      -1.0250296575745441 [Eh]
	 Total Energy              =    -244.6838929057111045 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0791076182951162 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9452481632270344 [Eh]
	 SCS Correlation Energy    =      -1.0243557815221507 [Eh]
	 SCS Total Energy          =    -244.6832190296587157 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:56:40 2018
Module time:
	user time   =       6.48 seconds =       0.11 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     843.51 seconds =      14.06 minutes
	system time =     118.91 seconds =       1.98 minutes
	total time  =        988 seconds =      16.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.68389290571110)

   ==> 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 glados
*** at Thu Oct 25 14:56:40 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [MHz]
  Nuclear repulsion =  333.719030826245216

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.692 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.4684
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4859267076E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    76.43031493638676    7.64303e+01   8.29807e-02 
   @DF-RHF iter   1:  -327.09548121165562   -4.03526e+02   3.39921e-02 
   @DF-RHF iter   2:  -116.99029186711188    2.10105e+02   5.00989e-02 DIIS
   @DF-RHF iter   3:  -406.08577825110052   -2.89095e+02   5.35928e-02 DIIS
   @DF-RHF iter   4:  -416.74607795136615   -1.06603e+01   5.28385e-02 DIIS
   @DF-RHF iter   5:  -482.08006478267140   -6.53340e+01   3.49813e-02 DIIS
   @DF-RHF iter   6:  -492.77080144014633   -1.06907e+01   3.18960e-02 DIIS
   @DF-RHF iter   7:  -535.03405163591424   -4.22633e+01   1.26855e-02 DIIS
   @DF-RHF iter   8:  -539.39081856721009   -4.35677e+00   4.84471e-03 DIIS
   @DF-RHF iter   9:  -540.42963531295823   -1.03882e+00   1.23952e-03 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.51689877982437   -8.72635e-02   5.63441e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.51722833154804   -3.29552e-04   3.92817e-07 SOSCF, nmicro = 11
   @DF-RHF iter  12:  -540.51722836189708   -3.03490e-08   7.35559e-11 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -540.51722836189640    6.82121e-13   1.97881e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.656744     2A    -15.655335     3A    -15.645760  
       4A    -11.458331     5A    -11.299628     6A     -7.585055  
       7A     -5.433407     8A     -5.433319     9A     -5.433115  
      10A     -2.127425    11A     -2.127416    12A     -2.127191  
      13A     -2.127105    14A     -2.127062    15A     -1.397234  
      16A     -1.260749    17A     -1.254458    18A     -1.003615  
      19A     -0.906687    20A     -0.841310    21A     -0.805510  
      22A     -0.735572    23A     -0.728307    24A     -0.726156  
      25A     -0.682249    26A     -0.658110    27A     -0.606898  
      28A     -0.588514    29A     -0.490689    30A     -0.451063  
      31A     -0.251594    32A     -0.249499    33A     -0.249043  

    Virtual:                                                              

      34A      0.030012    35A      0.057358    36A      0.060412  
      37A      0.084390    38A      0.090219    39A      0.095239  
      40A      0.099176    41A      0.102208    42A      0.104551  
      43A      0.124549    44A      0.147575    45A      0.154254  
      46A      0.160623    47A      0.173025    48A      0.179874  
      49A      0.184373    50A      0.193618    51A      0.207004  
      52A      0.214307    53A      0.229579    54A      0.233901  
      55A      0.239485    56A      0.251239    57A      0.259061  
      58A      0.264078    59A      0.277100    60A      0.285001  
      61A      0.287007    62A      0.291804    63A      0.301000  
      64A      0.303399    65A      0.309488    66A      0.313714  
      67A      0.319837    68A      0.329145    69A      0.330530  
      70A      0.339245    71A      0.343330    72A      0.353255  
      73A      0.364524    74A      0.372367    75A      0.375100  
      76A      0.386432    77A      0.397632    78A      0.408431  
      79A      0.415342    80A      0.422473    81A      0.427777  
      82A      0.432027    83A      0.435536    84A      0.443160  
      85A      0.449353    86A      0.457529    87A      0.474177  
      88A      0.481188    89A      0.484702    90A      0.489662  
      91A      0.501584    92A      0.506795    93A      0.510891  
      94A      0.530925    95A      0.535287    96A      0.541953  
      97A      0.547080    98A      0.553425    99A      0.559619  
     100A      0.562439   101A      0.576670   102A      0.579835  
     103A      0.590403   104A      0.597357   105A      0.604184  
     106A      0.610282   107A      0.632634   108A      0.641255  
     109A      0.651479   110A      0.658833   111A      0.667678  
     112A      0.687791   113A      0.698440   114A      0.709296  
     115A      0.729646   116A      0.731088   117A      0.735637  
     118A      0.768762   119A      0.771509   120A      0.783049  
     121A      0.797801   122A      0.829745   123A      0.844106  
     124A      0.854530   125A      0.877309   126A      0.897867  
     127A      0.902115   128A      0.919733   129A      0.922340  
     130A      0.931073   131A      0.943797   132A      0.952446  
     133A      0.960055   134A      0.968099   135A      0.992961  
     136A      1.006914   137A      1.029709   138A      1.062865  
     139A      1.071031   140A      1.092607   141A      1.116325  
     142A      1.133092   143A      1.144157   144A      1.151911  
     145A      1.157756   146A      1.177199   147A      1.191509  
     148A      1.209630   149A      1.232404   150A      1.274632  
     151A      1.278910   152A      1.282212   153A      1.300487  
     154A      1.318604   155A      1.327358   156A      1.357148  
     157A      1.362386   158A      1.385516   159A      1.409539  
     160A      1.446298   161A      1.463376   162A      1.521893  
     163A      1.530663   164A      1.535586   165A      1.571879  
     166A      1.573386   167A      1.618222   168A      1.634327  
     169A      1.652912   170A      1.673782   171A      1.743208  
     172A      1.759694   173A      1.786494   174A      1.823472  
     175A      1.844560   176A      1.894696   177A      1.908579  
     178A      1.929070   179A      1.939288   180A      1.959841  
     181A      1.969741   182A      1.984934   183A      1.999669  
     184A      2.005065   185A      2.023667   186A      2.038881  
     187A      2.053926   188A      2.076540   189A      2.104362  
     190A      2.124964   191A      2.148749   192A      2.162828  
     193A      2.187976   194A      2.230780   195A      2.254215  
     196A      2.297144   197A      2.328831   198A      2.339098  
     199A      2.343953   200A      2.385309   201A      2.407029  
     202A      2.463111   203A      2.473804   204A      2.476220  
     205A      2.548632   206A      2.564035   207A      2.611403  
     208A      2.681207   209A      2.696952   210A      2.718252  
     211A      2.767710   212A      2.786625   213A      2.798688  
     214A      2.813924   215A      2.836559   216A      2.862908  
     217A      2.890452   218A      2.956015   219A      2.972902  
     220A      3.004345   221A      3.034143   222A      3.041217  
     223A      3.055469   224A      3.101707   225A      3.136560  
     226A      3.184106   227A      3.250634   228A      3.276091  
     229A      3.311456   230A      3.338561   231A      3.363068  
     232A      3.378709   233A      3.380109   234A      3.429834  
     235A      3.448771   236A      3.470657   237A      3.508952  
     238A      3.513203   239A      3.553188   240A      3.573331  
     241A      3.621230   242A      3.633216   243A      3.635270  
     244A      3.637641   245A      3.655643   246A      3.669181  
     247A      3.671851   248A      3.674345   249A      3.694839  
     250A      3.705828   251A      3.733000   252A      3.759148  
     253A      3.779622   254A      3.808488   255A      3.839539  
     256A      3.895184   257A      3.926446   258A      4.010343  
     259A      4.047476   260A      4.150394   261A      4.176946  
     262A      4.315462   263A      4.353362   264A      4.392506  
     265A      4.470987   266A      4.518679   267A      4.524561  
     268A      4.538680   269A      4.561880   270A      4.593272  
     271A      4.737108   272A      4.831149   273A      4.851069  
     274A      4.895055   275A      4.987687   276A      5.096714  
     277A      5.122158   278A      5.135991   279A      5.215550  
     280A      5.253719   281A      5.262948   282A      5.317496  
     283A      5.360486   284A      5.381046   285A      5.396193  
     286A      5.435534   287A      5.445519   288A      5.477172  
     289A      5.533734   290A      5.636994   291A      5.650570  
     292A      5.662349   293A      5.665076   294A      5.704456  
     295A      5.738733   296A      5.788327   297A      5.848393  
     298A      5.905419   299A      5.971729   300A      6.052326  
     301A      6.069695   302A      6.164687   303A      6.405204  
     304A      6.428047   305A      6.647934   306A      6.709574  
     307A     23.653259   308A     24.447517   309A     33.543400  
     310A     33.690872   311A     34.016140   312A     35.404438  
     313A     35.429791   314A     35.574533   315A     43.745978  
     316A    118.862219  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51722836189640

   => Energetics <=

    Nuclear Repulsion Energy =            333.7190308262452163
    One-Electron Energy =               -1512.2242204670801584
    Two-Electron Energy =                 637.9879612789385419
    Total Energy =                       -540.5172283618964002



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -160.6267

  Electronic Dipole Moment: [e a0]
     X:   -34.2263      Y:    31.0377      Z:   166.0473

  Dipole Moment: [e a0]
     X:    -1.1220      Y:     1.5695      Z:     5.4206     Total:     5.7537

  Dipole Moment: [D]
     X:    -2.8518      Y:     3.9892      Z:    13.7778     Total:    14.6244


*** tstop() called on glados at Thu Oct 25 14:57:46 2018
Module time:
	user time   =      61.27 seconds =       1.02 minutes
	system time =       3.59 seconds =       0.06 minutes
	total time  =         66 seconds =       1.10 minutes
Total time:
	user time   =     904.78 seconds =      15.08 minutes
	system time =     122.50 seconds =       2.04 minutes
	total time  =       1054 seconds =      17.57 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:57:46 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     283     283       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5172283618964002 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4552704574845675 [Eh]
	 Opposite-Spin Energy      =      -1.1764360389777844 [Eh]
	 Correlation Energy        =      -1.6317064964623518 [Eh]
	 Total Energy              =    -542.1489348583587571 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1517568191615225 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4117232467733412 [Eh]
	 SCS Correlation Energy    =      -1.5634800659348635 [Eh]
	 SCS Total Energy          =    -542.0807084278312686 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:57:56 2018
Module time:
	user time   =       8.36 seconds =       0.14 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         10 seconds =       0.17 minutes
Total time:
	user time   =     913.14 seconds =      15.22 minutes
	system time =     123.26 seconds =       2.05 minutes
	total time  =       1064 seconds =      17.73 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14893485835876)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.022956372967        0.000000000000        0.000000000000
        2     -542.148934858359      -79.052696378813      -79.052696378813

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 3.4   -79.052696
Molecule: Setting geometry variable R to 3.500000


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

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


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


*** tstart() called on glados
*** at Thu Oct 25 14:57:56 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.690 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.7548
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4880026970E-05.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76839594398655    3.52768e+02   8.50905e-02 
   @DF-RHF iter   1:   -50.39149066977599   -4.03160e+02   4.25322e-02 
   @DF-RHF iter   2:  -256.82920395983979   -2.06438e+02   2.96395e-02 DIIS
   @DF-RHF iter   3:  -294.48699231452281   -3.76578e+01   7.58548e-03 DIIS
   @DF-RHF iter   4:  -296.70125747300000   -2.21427e+00   8.29340e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74328475005609   -4.20273e-02   3.92381e-05 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74357502373442   -2.90274e-04   6.15906e-07 SOSCF, nmicro = 9
   @DF-RHF iter   7:  -296.74357512577933   -1.02045e-07   2.95438e-10 SOSCF, nmicro = 9
   @DF-RHF iter   8:  -296.74357512577922    1.13687e-13   2.28576e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464597     2A     -5.312782     3A     -5.312782  
       4A     -5.312781     5A     -2.006682     6A     -2.006682  
       7A     -2.006681     8A     -2.006677     9A     -2.006676  
      10A     -0.607673    11A     -0.126069    12A     -0.126056  
      13A     -0.126026  

    Virtual:                                                              

      14A      0.143494    15A      0.168899    16A      0.176021  
      17A      0.177349    18A      0.189055    19A      0.200446  
      20A      0.209185    21A      0.231257    22A      0.234563  
      23A      0.268672    24A      0.274395    25A      0.289369  
      26A      0.297336    27A      0.302939    28A      0.309439  
      29A      0.325803    30A      0.332069    31A      0.336346  
      32A      0.352752    33A      0.365008    34A      0.373281  
      35A      0.377693    36A      0.381780    37A      0.392901  
      38A      0.395621    39A      0.401119    40A      0.407704  
      41A      0.414741    42A      0.427335    43A      0.432094  
      44A      0.434787    45A      0.439382    46A      0.450100  
      47A      0.455491    48A      0.470950    49A      0.478429  
      50A      0.489002    51A      0.492682    52A      0.500933  
      53A      0.510490    54A      0.525314    55A      0.530848  
      56A      0.546306    57A      0.549796    58A      0.557886  
      59A      0.571114    60A      0.581967    61A      0.588448  
      62A      0.593151    63A      0.600677    64A      0.605572  
      65A      0.612016    66A      0.621377    67A      0.623877  
      68A      0.632706    69A      0.640943    70A      0.653732  
      71A      0.664480    72A      0.682112    73A      0.696857  
      74A      0.712454    75A      0.718400    76A      0.720075  
      77A      0.722976    78A      0.736667    79A      0.743303  
      80A      0.753087    81A      0.759237    82A      0.773021  
      83A      0.781517    84A      0.792527    85A      0.804097  
      86A      0.812726    87A      0.818669    88A      0.827735  
      89A      0.828856    90A      0.849489    91A      0.853861  
      92A      0.862674    93A      0.872162    94A      0.885903  
      95A      0.914126    96A      0.919289    97A      0.930632  
      98A      0.936333    99A      0.941506   100A      0.957072  
     101A      0.974964   102A      0.992379   103A      1.001551  
     104A      1.021115   105A      1.026803   106A      1.043286  
     107A      1.062797   108A      1.078076   109A      1.105041  
     110A      1.127941   111A      1.134137   112A      1.141006  
     113A      1.183658   114A      1.229961   115A      1.250609  
     116A      1.285390   117A      1.370023   118A      1.386847  
     119A      1.390308   120A      1.398552   121A      1.401531  
     122A      1.421309   123A      1.424406   124A      1.433599  
     125A      1.442434   126A      1.466064   127A      1.469959  
     128A      1.489413   129A      1.527423   130A      1.542795  
     131A      1.560819   132A      1.574395   133A      1.592759  
     134A      1.623790   135A      1.645069   136A      1.653325  
     137A      1.656743   138A      1.669707   139A      1.714410  
     140A      1.730954   141A      1.732499   142A      1.738583  
     143A      1.756499   144A      1.774913   145A      1.807157  
     146A      1.812569   147A      1.842754   148A      1.858101  
     149A      1.865296   150A      1.903536   151A      1.907451  
     152A      1.915775   153A      1.986473   154A      2.015406  
     155A      2.027823   156A      2.054679   157A      2.058654  
     158A      2.088277   159A      2.121069   160A      2.150714  
     161A      2.168268   162A      2.174010   163A      2.177361  
     164A      2.201756   165A      2.211616   166A      2.239935  
     167A      2.247426   168A      2.286491   169A      2.360670  
     170A      2.362306   171A      2.430188   172A      2.437621  
     173A      2.460962   174A      2.487970   175A      2.505189  
     176A      2.546932   177A      2.595055   178A      2.628942  
     179A      2.725083   180A      2.731465   181A      2.767310  
     182A      2.784278   183A      2.791952   184A      2.822896  
     185A      2.905235   186A      2.939286   187A      2.981543  
     188A      2.992792   189A      3.063654   190A      3.077691  
     191A      3.106171   192A      3.168707   193A      3.241483  
     194A      3.276589   195A      3.311205   196A      3.319331  
     197A      3.354525   198A      3.414071   199A      3.458486  
     200A      3.527778   201A      3.580742   202A      3.654628  
     203A      3.705272   204A      3.737947   205A      3.753678  
     206A      3.755501   207A      3.766027   208A      3.776599  
     209A      3.786025   210A      3.797823   211A      3.810083  
     212A      3.812255   213A      3.855855   214A      3.899355  
     215A      3.941356   216A      3.946146   217A      3.980016  
     218A      4.010502   219A      4.083368   220A      4.171918  
     221A      4.205312   222A      4.240290   223A      4.308919  
     224A      4.386006   225A      4.413276   226A      4.462007  
     227A      4.476326   228A      4.522202   229A      4.587090  
     230A      4.691318   231A      4.733479   232A      4.737237  
     233A      4.759941   234A      4.786680   235A      4.846458  
     236A      4.873050   237A      4.945752   238A      4.957489  
     239A      4.995713   240A      5.047637   241A      5.070060  
     242A      5.074851   243A      5.190105   244A      5.221321  
     245A      5.243114   246A      5.264988   247A      5.465970  
     248A      5.501204   249A      5.509034   250A      5.515601  
     251A      5.530622   252A      5.577863   253A      5.622812  
     254A      5.749325   255A      5.823930   256A      5.921342  
     257A      5.932266   258A      6.020886   259A      6.163252  
     260A      6.199958   261A      6.259678   262A      6.265472  
     263A      6.325073   264A      6.407648   265A      6.464353  
     266A      6.552911   267A      6.630191   268A      6.704954  
     269A      6.707656   270A      6.747962   271A      6.857381  
     272A      6.884142   273A      6.988937   274A      7.167998  
     275A      7.176421   276A      7.185979   277A      7.222022  
     278A      7.266227   279A      7.312082   280A      7.323477  
     281A      7.435659   282A      7.453884   283A      7.507362  
     284A      7.546762   285A      7.558715   286A      7.663707  
     287A      7.679520   288A      7.753357   289A      7.849210  
     290A      7.936861   291A      7.988824   292A      8.146359  
     293A      8.211185   294A      8.220992   295A      8.276812  
     296A      8.453549   297A      8.516966   298A      8.891687  
     299A      9.333655   300A      9.531983   301A      9.647103  
     302A     10.629921   303A     11.635298   304A     14.559094  
     305A     14.678327   306A     14.956233   307A     35.520649  
     308A     35.542551   309A     35.676129   310A     43.853417  
     311A     66.381255   312A     67.349696   313A     94.133449  
     314A     94.295806   315A     94.643539   316A    118.979129  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357512577922

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428204343752668
    Two-Electron Energy =                 227.8992453085960790
    Total Energy =                       -296.7435751257792163



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -165.3510

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   171.9661

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.6150     Total:     6.8485

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    16.8138     Total:    17.4073


*** tstop() called on glados at Thu Oct 25 14:58:40 2018
Module time:
	user time   =      42.12 seconds =       0.70 minutes
	system time =       0.39 seconds =       0.01 minutes
	total time  =         44 seconds =       0.73 minutes
Total time:
	user time   =     955.68 seconds =      15.93 minutes
	system time =     123.65 seconds =       2.06 minutes
	total time  =       1108 seconds =      18.47 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:58:40 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     303     303       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435751257792163 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2124668747544705 [Eh]
	 Opposite-Spin Energy      =      -0.3826076272491905 [Eh]
	 Correlation Energy        =      -0.5950745020036610 [Eh]
	 Total Energy              =    -297.3386496277828996 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708222915848235 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4591291526990285 [Eh]
	 SCS Correlation Energy    =      -0.5299514442838520 [Eh]
	 SCS Total Energy          =    -297.2735265700630407 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:58:46 2018
Module time:
	user time   =       5.67 seconds =       0.09 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =     961.35 seconds =      16.02 minutes
	system time =     124.10 seconds =       2.07 minutes
	total time  =       1114 seconds =      18.57 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33864962778290)

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


*** tstart() called on glados
*** at Thu Oct 25 14:58:46 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.690 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.7548
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4880026970E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -241.20160542597915   -2.41202e+02   1.39369e-02 
   @DF-RHF iter   1:  -243.44453302543579   -2.24293e+00   2.15813e-03 
   @DF-RHF iter   2:  -243.61548247059429   -1.70949e-01   9.86796e-04 DIIS
   @DF-RHF iter   3:  -243.65604856550132   -4.05661e-02   1.79291e-04 DIIS
   @DF-RHF iter   4:  -243.65860850700514   -2.55994e-03   5.79115e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.65885960923899   -2.51102e-04   1.71718e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.65885961262640   -3.38741e-09   9.48174e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789566     2A    -15.789534     3A    -15.787330  
       4A    -11.595805     5A    -11.440195     6A     -1.535459  
       7A     -1.400740     8A     -1.387459     9A     -1.143193  
      10A     -1.042249    11A     -0.977193    12A     -0.938595  
      13A     -0.861957    14A     -0.859274    15A     -0.826399  
      16A     -0.797838    17A     -0.745756    18A     -0.727434  
      19A     -0.622462    20A     -0.593048  

    Virtual:                                                              

      21A     -0.081798    22A     -0.061153    23A     -0.055287  
      24A     -0.045432    25A     -0.027993    26A     -0.022486  
      27A     -0.020469    28A     -0.013767    29A     -0.008185  
      30A     -0.001190    31A      0.002930    32A      0.036997  
      33A      0.047244    34A      0.048383    35A      0.054067  
      36A      0.059623    37A      0.070197    38A      0.074582  
      39A      0.080225    40A      0.090291    41A      0.095177  
      42A      0.105876    43A      0.110421    44A      0.123801  
      45A      0.130559    46A      0.132566    47A      0.135850  
      48A      0.143040    49A      0.153252    50A      0.162914  
      51A      0.165852    52A      0.174817    53A      0.181788  
      54A      0.184779    55A      0.193347    56A      0.199802  
      57A      0.203587    58A      0.210713    59A      0.216107  
      60A      0.224921    61A      0.234114    62A      0.235142  
      63A      0.248264    64A      0.261325    65A      0.267890  
      66A      0.279219    67A      0.282125    68A      0.285181  
      69A      0.291287    70A      0.302275    71A      0.312185  
      72A      0.317139    73A      0.321403    74A      0.325395  
      75A      0.329323    76A      0.336088    77A      0.348317  
      78A      0.358865    79A      0.366571    80A      0.379954  
      81A      0.387272    82A      0.392593    83A      0.411022  
      84A      0.414835    85A      0.416478    86A      0.425844  
      87A      0.431746    88A      0.442104    89A      0.445363  
      90A      0.453002    91A      0.464633    92A      0.478879  
      93A      0.480764    94A      0.490102    95A      0.524030  
      96A      0.529413    97A      0.545025    98A      0.548873  
      99A      0.557938   100A      0.568134   101A      0.575249  
     102A      0.606513   103A      0.618044   104A      0.625269  
     105A      0.634240   106A      0.636971   107A      0.649001  
     108A      0.657123   109A      0.662870   110A      0.674297  
     111A      0.691950   112A      0.704269   113A      0.716698  
     114A      0.724039   115A      0.738662   116A      0.753956  
     117A      0.772218   118A      0.784412   119A      0.797288  
     120A      0.803672   121A      0.816589   122A      0.824625  
     123A      0.834347   124A      0.841017   125A      0.852581  
     126A      0.872207   127A      0.890657   128A      0.935736  
     129A      0.942752   130A      0.957584   131A      0.987503  
     132A      1.003741   133A      1.012956   134A      1.021331  
     135A      1.041902   136A      1.053272   137A      1.059790  
     138A      1.084011   139A      1.102244   140A      1.154289  
     141A      1.190430   142A      1.216888   143A      1.243798  
     144A      1.287482   145A      1.316565   146A      1.387092  
     147A      1.397573   148A      1.402655   149A      1.436972  
     150A      1.446139   151A      1.501451   152A      1.527212  
     153A      1.616302   154A      1.621784   155A      1.645212  
     156A      1.683690   157A      1.732645   158A      1.755497  
     159A      1.811797   160A      1.816658   161A      1.836524  
     162A      1.841135   163A      1.853532   164A      1.861470  
     165A      1.870408   166A      1.878252   167A      1.882125  
     168A      1.888255   169A      1.905066   170A      1.922937  
     171A      1.930515   172A      1.952420   173A      1.964230  
     174A      1.982163   175A      1.994543   176A      2.005491  
     177A      2.027555   178A      2.041603   179A      2.065765  
     180A      2.084201   181A      2.118443   182A      2.140805  
     183A      2.184933   184A      2.199313   185A      2.200636  
     186A      2.208525   187A      2.223503   188A      2.236018  
     189A      2.269059   190A      2.291092   191A      2.299122  
     192A      2.321573   193A      2.334989   194A      2.344888  
     195A      2.362353   196A      2.419471   197A      2.431155  
     198A      2.481335   199A      2.550384   200A      2.560961  
     201A      2.582080   202A      2.629765   203A      2.655238  
     204A      2.669088   205A      2.680256   206A      2.706541  
     207A      2.727303   208A      2.757246   209A      2.816302  
     210A      2.838350   211A      2.868701   212A      2.894950  
     213A      2.911922   214A      2.926286   215A      2.970408  
     216A      2.998935   217A      3.047876   218A      3.120392  
     219A      3.143310   220A      3.175632   221A      3.203514  
     222A      3.228825   223A      3.247265   224A      3.248990  
     225A      3.290340   226A      3.313653   227A      3.330177  
     228A      3.369674   229A      3.375630   230A      3.426803  
     231A      3.440043   232A      3.488950   233A      3.502720  
     234A      3.536542   235A      3.556504   236A      3.585391  
     237A      3.629606   238A      3.672280   239A      3.691046  
     240A      3.753904   241A      3.783945   242A      3.872041  
     243A      3.909151   244A      4.014692   245A      4.035341  
     246A      4.164922   247A      4.199049   248A      4.224853  
     249A      4.255940   250A      4.332568   251A      4.377963  
     252A      4.383865   253A      4.401094   254A      4.428266  
     255A      4.457973   256A      4.598509   257A      4.691668  
     258A      4.714685   259A      4.755217   260A      4.958131  
     261A      4.987793   262A      5.002982   263A      5.075710  
     264A      5.118432   265A      5.127396   266A      5.176552  
     267A      5.226084   268A      5.245956   269A      5.255701  
     270A      5.293466   271A      5.307921   272A      5.335058  
     273A      5.394827   274A      5.495725   275A      5.519144  
     276A      5.525859   277A      5.529312   278A      5.570346  
     279A      5.597713   280A      5.650687   281A      5.710142  
     282A      5.768045   283A      5.834577   284A      5.914323  
     285A      5.930835   286A      6.023910   287A      6.265773  
     288A      6.294642   289A      6.512523   290A      6.571878  
     291A     10.046824   292A     10.068998   293A     10.078574  
     294A     10.078728   295A     10.088150   296A     10.095095  
     297A     10.103717   298A     10.111854   299A     10.120751  
     300A     10.258156   301A     12.570867   302A     12.575020  
     303A     12.619956   304A     12.646360   305A     12.655887  
     306A     17.012227   307A     23.512544   308A     24.309711  
     309A     33.409041   310A     33.555841   311A     33.875307  
     312A     84.035059   313A     84.060764   314A     84.215738  
     315A     88.214875   316A    288.981632  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.65885961262640

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4808105226411499
    Two-Electron Energy =                 266.3789190256874235
    Total Energy =                       -243.6588596126263724



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5646      Z:     0.0003

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5646      Z:     0.0003     Total:     0.5646

  Dipole Moment: [D]
     X:     0.0243      Y:     1.4350      Z:     0.0008     Total:     1.4352


*** tstop() called on glados at Thu Oct 25 14:59:25 2018
Module time:
	user time   =      36.70 seconds =       0.61 minutes
	system time =       0.85 seconds =       0.01 minutes
	total time  =         39 seconds =       0.65 minutes
Total time:
	user time   =     998.06 seconds =      16.63 minutes
	system time =     124.95 seconds =       2.08 minutes
	total time  =       1153 seconds =      19.22 minutes

*** tstart() called on glados
*** at Thu Oct 25 14:59:25 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     296     296       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6588596126264008 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2373112710953270 [Eh]
	 Opposite-Spin Energy      =      -0.7876665356811279 [Eh]
	 Correlation Energy        =      -1.0249778067764548 [Eh]
	 Total Energy              =    -244.6838374194028631 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0791037570317757 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9451998428173534 [Eh]
	 SCS Correlation Energy    =      -1.0243035998491290 [Eh]
	 SCS Total Energy          =    -244.6831632124755345 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 14:59:32 2018
Module time:
	user time   =       6.36 seconds =       0.11 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =    1004.42 seconds =      16.74 minutes
	system time =     125.50 seconds =       2.09 minutes
	total time  =       1160 seconds =      19.33 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.68383741940286)

   ==> 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 glados
*** at Thu Oct 25 14:59:32 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [MHz]
  Nuclear repulsion =  330.466128860748654

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.690 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       4.7548
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4880026970E-05.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    76.39596686064775    7.63960e+01   8.26954e-02 
   @DF-RHF iter   1:  -326.73190205140179   -4.03128e+02   3.39174e-02 
   @DF-RHF iter   2:  -114.25668467851224    2.12475e+02   4.99781e-02 DIIS
   @DF-RHF iter   3:  -405.43763525061917   -2.91181e+02   5.35260e-02 DIIS
   @DF-RHF iter   4:  -416.03835670510671   -1.06007e+01   5.27183e-02 DIIS
   @DF-RHF iter   5:  -496.20749340972532   -8.01691e+01   3.01514e-02 DIIS
   @DF-RHF iter   6:  -536.28116089780110   -4.00737e+01   1.14346e-02 DIIS
   @DF-RHF iter   7:  -539.28471405655239   -3.00355e+00   5.02150e-03 DIIS
   @DF-RHF iter   8:  -540.41954017979572   -1.13483e+00   1.48577e-03 SOSCF, nmicro = 11
   @DF-RHF iter   9:  -540.51692467954729   -9.73845e-02   6.35617e-05 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.51761656909980   -6.91890e-04   1.17388e-06 SOSCF, nmicro = 11
   @DF-RHF iter  11:  -540.51761671762108   -1.48521e-07   3.00003e-10 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.51761671761994    1.13687e-12   2.58460e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.658982     2A    -15.657507     3A    -15.648668  
       4A    -11.460833     5A    -11.302240     6A     -7.583874  
       7A     -5.432185     8A     -5.432119     9A     -5.431971  
      10A     -2.126170    11A     -2.126162    12A     -2.126004  
      13A     -2.125942    14A     -2.125908    15A     -1.399663  
      16A     -1.263253    17A     -1.256678    18A     -1.006083  
      19A     -0.909007    20A     -0.843663    21A     -0.807729  
      22A     -0.732996    23A     -0.730449    24A     -0.728489  
      25A     -0.685136    26A     -0.660654    27A     -0.609193  
      28A     -0.590948    29A     -0.492778    30A     -0.453380  
      31A     -0.250295    32A     -0.247694    33A     -0.247293  

    Virtual:                                                              

      34A      0.028781    35A      0.056417    36A      0.059517  
      37A      0.083262    38A      0.089684    39A      0.095374  
      40A      0.098859    41A      0.102864    42A      0.104090  
      43A      0.122583    44A      0.146346    45A      0.153078  
      46A      0.159460    47A      0.171450    48A      0.178309  
      49A      0.183309    50A      0.192085    51A      0.205780  
      52A      0.213211    53A      0.227159    54A      0.232294  
      55A      0.237536    56A      0.249687    57A      0.257283  
      58A      0.262131    59A      0.275317    60A      0.283164  
      61A      0.285365    62A      0.290658    63A      0.299686  
      64A      0.302986    65A      0.308185    66A      0.312491  
      67A      0.319298    68A      0.327953    69A      0.329083  
      70A      0.337545    71A      0.341930    72A      0.351304  
      73A      0.363190    74A      0.369415    75A      0.373305  
      76A      0.384128    77A      0.396327    78A      0.406694  
      79A      0.413228    80A      0.420448    81A      0.425058  
      82A      0.429782    83A      0.433702    84A      0.440729  
      85A      0.448130    86A      0.456662    87A      0.472709  
      88A      0.478468    89A      0.482435    90A      0.488008  
      91A      0.500042    92A      0.505046    93A      0.510209  
      94A      0.529060    95A      0.533973    96A      0.539433  
      97A      0.545306    98A      0.551743    99A      0.558423  
     100A      0.560804   101A      0.574250   102A      0.577935  
     103A      0.588005   104A      0.596195   105A      0.602279  
     106A      0.609224   107A      0.629964   108A      0.636724  
     109A      0.649451   110A      0.656604   111A      0.662187  
     112A      0.684074   113A      0.696324   114A      0.703565  
     115A      0.727376   116A      0.728175   117A      0.732312  
     118A      0.763052   119A      0.769896   120A      0.781430  
     121A      0.793825   122A      0.827629   123A      0.842101  
     124A      0.853860   125A      0.875166   126A      0.894291  
     127A      0.898276   128A      0.915935   129A      0.918790  
     130A      0.929312   131A      0.940254   132A      0.950198  
     133A      0.955568   134A      0.964666   135A      0.990155  
     136A      1.000297   137A      1.022920   138A      1.062082  
     139A      1.069262   140A      1.091553   141A      1.114811  
     142A      1.130711   143A      1.143701   144A      1.150618  
     145A      1.156926   146A      1.174159   147A      1.190761  
     148A      1.207718   149A      1.236562   150A      1.270847  
     151A      1.276118   152A      1.279822   153A      1.293908  
     154A      1.315301   155A      1.318564   156A      1.351610  
     157A      1.353860   158A      1.380858   159A      1.403438  
     160A      1.439926   161A      1.457501   162A      1.518774  
     163A      1.527257   164A      1.532101   165A      1.568900  
     166A      1.570740   167A      1.615464   168A      1.629567  
     169A      1.645573   170A      1.665368   171A      1.740595  
     172A      1.755154   173A      1.783191   174A      1.821282  
     175A      1.834486   176A      1.892949   177A      1.904968  
     178A      1.927359   179A      1.936195   180A      1.951403  
     181A      1.967545   182A      1.980513   183A      1.990972  
     184A      1.996115   185A      2.018937   186A      2.036462  
     187A      2.051037   188A      2.070522   189A      2.099650  
     190A      2.122040   191A      2.141994   192A      2.159737  
     193A      2.184619   194A      2.217096   195A      2.248731  
     196A      2.290551   197A      2.325237   198A      2.333540  
     199A      2.338130   200A      2.381061   201A      2.402705  
     202A      2.460504   203A      2.470018   204A      2.472524  
     205A      2.545646   206A      2.560640   207A      2.608361  
     208A      2.678446   209A      2.692563   210A      2.715468  
     211A      2.764521   212A      2.781688   213A      2.796353  
     214A      2.810089   215A      2.827696   216A      2.857384  
     217A      2.888012   218A      2.951885   219A      2.969645  
     220A      3.000995   221A      3.025334   222A      3.038770  
     223A      3.050856   224A      3.096430   225A      3.133003  
     226A      3.181651   227A      3.248343   228A      3.272768  
     229A      3.308706   230A      3.335139   231A      3.359843  
     232A      3.374260   233A      3.376354   234A      3.426806  
     235A      3.446451   236A      3.467675   237A      3.506428  
     238A      3.510473   239A      3.550467   240A      3.570503  
     241A      3.619544   242A      3.630897   243A      3.635000  
     244A      3.636167   245A      3.653217   246A      3.663702  
     247A      3.666258   248A      3.669424   249A      3.689376  
     250A      3.698478   251A      3.730768   252A      3.743792  
     253A      3.773337   254A      3.805343   255A      3.833932  
     256A      3.891620   257A      3.923477   258A      4.007830  
     259A      4.044496   260A      4.147569   261A      4.173130  
     262A      4.311551   263A      4.349958   264A      4.389785  
     265A      4.468102   266A      4.515824   267A      4.521500  
     268A      4.534282   269A      4.559142   270A      4.590709  
     271A      4.733957   272A      4.827827   273A      4.848064  
     274A      4.891319   275A      4.974834   276A      5.094486  
     277A      5.119202   278A      5.133679   279A      5.212096  
     280A      5.250996   281A      5.259993   282A      5.313206  
     283A      5.358149   284A      5.378703   285A      5.391884  
     286A      5.432255   287A      5.442795   288A      5.472824  
     289A      5.530634   290A      5.633763   291A      5.648275  
     292A      5.659576   293A      5.662504   294A      5.701479  
     295A      5.734316   296A      5.785538   297A      5.844962  
     298A      5.902269   299A      5.969168   300A      6.049014  
     301A      6.066899   302A      6.161332   303A      6.402477  
     304A      6.425607   305A      6.645461   306A      6.706910  
     307A     23.650307   308A     24.444624   309A     33.539005  
     310A     33.687995   311A     34.013172   312A     35.401403  
     313A     35.423319   314A     35.557250   315A     43.734069  
     316A    118.860000  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51761671761994

   => Energetics <=

    Nuclear Repulsion Energy =            330.4661288607486540
    One-Electron Energy =               -1505.6595996011731131
    Two-Electron Energy =                 634.6758540228044012
    Total Energy =                       -540.5176167176199442



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -165.3510

  Electronic Dipole Moment: [e a0]
     X:   -34.2308      Y:    31.0435      Z:   170.9571

  Dipole Moment: [e a0]
     X:    -1.1264      Y:     1.5753      Z:     5.6061     Total:     5.9312

  Dipole Moment: [D]
     X:    -2.8630      Y:     4.0040      Z:    14.2493     Total:    15.0755


*** tstop() called on glados at Thu Oct 25 15:00:39 2018
Module time:
	user time   =      61.67 seconds =       1.03 minutes
	system time =       3.86 seconds =       0.06 minutes
	total time  =         67 seconds =       1.12 minutes
Total time:
	user time   =    1066.09 seconds =      17.77 minutes
	system time =     129.36 seconds =       2.16 minutes
	total time  =       1227 seconds =      20.45 minutes

*** tstart() called on glados
*** at Thu Oct 25 15:00:39 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     283     283       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5176167176199442 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4545055759391398 [Eh]
	 Opposite-Spin Energy      =      -1.1754208103890122 [Eh]
	 Correlation Energy        =      -1.6299263863281521 [Eh]
	 Total Energy              =    -542.1475431039481236 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1515018586463799 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4105049724668146 [Eh]
	 SCS Correlation Energy    =      -1.5620068311131945 [Eh]
	 SCS Total Energy          =    -542.0796235487331387 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 15:00:48 2018
Module time:
	user time   =       8.32 seconds =       0.14 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =          9 seconds =       0.15 minutes
Total time:
	user time   =    1074.41 seconds =      17.91 minutes
	system time =     130.11 seconds =       2.17 minutes
	total time  =       1236 seconds =      20.60 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14754310394812)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.022487047186        0.000000000000        0.000000000000
        2     -542.147543103948      -78.473863650903      -78.473863650903

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 3.5   -78.473864
Molecule: Setting geometry variable R to 3.600000


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

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


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


*** tstart() called on glados
*** at Thu Oct 25 15:00:49 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.688 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       5.0012
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4898065498E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76914832290726    3.52769e+02   8.48187e-02 
   @DF-RHF iter   1:   -49.53110411068105   -4.02300e+02   4.23219e-02 
   @DF-RHF iter   2:  -256.83070410021975   -2.07300e+02   2.96339e-02 DIIS
   @DF-RHF iter   3:  -294.41495866746595   -3.75843e+01   7.72728e-03 DIIS
   @DF-RHF iter   4:  -296.69717478811901   -2.28222e+00   8.50380e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74315806441058   -4.59833e-02   4.63168e-05 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74357589313530   -4.17829e-04   9.10213e-07 SOSCF, nmicro = 9
   @DF-RHF iter   7:  -296.74357612236270   -2.29227e-07   6.72890e-10 SOSCF, nmicro = 9
   @DF-RHF iter   8:  -296.74357612236247    2.27374e-13   4.54883e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464597     2A     -5.312782     3A     -5.312782  
       4A     -5.312781     5A     -2.006682     6A     -2.006682  
       7A     -2.006681     8A     -2.006677     9A     -2.006677  
      10A     -0.607674    11A     -0.126071    12A     -0.126059  
      13A     -0.126028  

    Virtual:                                                              

      14A      0.142143    15A      0.167962    16A      0.176574  
      17A      0.177350    18A      0.188973    19A      0.199596  
      20A      0.208203    21A      0.229686    22A      0.233325  
      23A      0.266970    24A      0.272783    25A      0.287933  
      26A      0.295880    27A      0.301549    28A      0.307698  
      29A      0.324545    30A      0.330894    31A      0.335172  
      32A      0.350404    33A      0.362574    34A      0.371478  
      35A      0.375369    36A      0.379529    37A      0.391669  
      38A      0.393242    39A      0.399446    40A      0.406585  
      41A      0.413736    42A      0.425465    43A      0.430352  
      44A      0.434341    45A      0.438195    46A      0.448388  
      47A      0.454202    48A      0.468673    49A      0.476500  
      50A      0.487036    51A      0.490343    52A      0.499123  
      53A      0.508701    54A      0.521620    55A      0.528941  
      56A      0.544829    57A      0.547064    58A      0.556644  
      59A      0.569613    60A      0.580104    61A      0.586401  
      62A      0.590309    63A      0.598373    64A      0.604236  
      65A      0.610161    66A      0.618403    67A      0.622250  
      68A      0.630963    69A      0.636789    70A      0.651375  
      71A      0.662073    72A      0.680930    73A      0.695880  
      74A      0.709319    75A      0.716552    76A      0.718671  
      77A      0.721560    78A      0.734252    79A      0.739923  
      80A      0.749531    81A      0.756691    82A      0.767794  
      83A      0.777115    84A      0.791041    85A      0.799441  
      86A      0.809133    87A      0.815352    88A      0.825082  
      89A      0.827667    90A      0.846750    91A      0.849299  
      92A      0.859112    93A      0.867289    94A      0.881435  
      95A      0.909895    96A      0.914889    97A      0.928309  
      98A      0.932976    99A      0.939084   100A      0.953089  
     101A      0.971110   102A      0.986243   103A      0.997428  
     104A      1.018580   105A      1.024394   106A      1.040214  
     107A      1.059134   108A      1.075357   109A      1.104080  
     110A      1.124816   111A      1.130567   112A      1.136087  
     113A      1.181815   114A      1.222627   115A      1.248877  
     116A      1.283236   117A      1.365537   118A      1.386226  
     119A      1.389062   120A      1.396831   121A      1.398200  
     122A      1.417894   123A      1.420110   124A      1.428227  
     125A      1.440465   126A      1.465399   127A      1.468209  
     128A      1.481825   129A      1.520996   130A      1.537401  
     131A      1.557989   132A      1.569250   133A      1.589172  
     134A      1.620233   135A      1.642272   136A      1.648802  
     137A      1.653907   138A      1.663208   139A      1.712111  
     140A      1.726336   141A      1.729095   142A      1.732440  
     143A      1.750879   144A      1.769357   145A      1.801653  
     146A      1.802741   147A      1.835702   148A      1.852533  
     149A      1.861850   150A      1.899893   151A      1.901441  
     152A      1.907797   153A      1.981791   154A      1.997881  
     155A      2.016161   156A      2.051747   157A      2.055202  
     158A      2.082277   159A      2.114520   160A      2.142007  
     161A      2.163319   162A      2.171614   163A      2.172232  
     164A      2.196975   165A      2.206939   166A      2.236384  
     167A      2.243885   168A      2.281285   169A      2.357136  
     170A      2.358196   171A      2.423246   172A      2.433590  
     173A      2.457224   174A      2.484377   175A      2.500243  
     176A      2.542709   177A      2.591448   178A      2.625349  
     179A      2.722840   180A      2.727923   181A      2.763163  
     182A      2.779866   183A      2.787039   184A      2.816044  
     185A      2.900167   186A      2.935656   187A      2.977042  
     188A      2.989577   189A      3.059780   190A      3.074064  
     191A      3.102992   192A      3.165642   193A      3.238351  
     194A      3.273910   195A      3.307772   196A      3.315297  
     197A      3.351740   198A      3.411220   199A      3.455441  
     200A      3.524917   201A      3.577484   202A      3.650369  
     203A      3.702143   204A      3.735498   205A      3.752522  
     206A      3.754013   207A      3.762512   208A      3.771756  
     209A      3.780983   210A      3.791482   211A      3.804189  
     212A      3.804645   213A      3.853302   214A      3.895095  
     215A      3.936277   216A      3.943393   217A      3.974948  
     218A      4.006107   219A      4.077813   220A      4.167404  
     221A      4.199178   222A      4.236700   223A      4.305631  
     224A      4.382569   225A      4.409983   226A      4.458938  
     227A      4.472760   228A      4.518152   229A      4.583811  
     230A      4.688386   231A      4.729434   232A      4.733282  
     233A      4.754108   234A      4.783646   235A      4.841345  
     236A      4.868576   237A      4.942491   238A      4.951840  
     239A      4.992690   240A      5.044512   241A      5.062384  
     242A      5.072033   243A      5.187094   244A      5.199955  
     245A      5.238240   246A      5.259667   247A      5.462471  
     248A      5.492008   249A      5.505585   250A      5.511958  
     251A      5.525593   252A      5.574267   253A      5.618575  
     254A      5.742995   255A      5.819825   256A      5.917972  
     257A      5.928835   258A      6.016355   259A      6.160070  
     260A      6.196699   261A      6.256039   262A      6.262187  
     263A      6.320237   264A      6.402948   265A      6.460656  
     266A      6.550096   267A      6.626430   268A      6.701337  
     269A      6.704123   270A      6.745163   271A      6.853919  
     272A      6.881135   273A      6.986084   274A      7.163844  
     275A      7.173533   276A      7.183053   277A      7.218245  
     278A      7.262363   279A      7.306185   280A      7.318209  
     281A      7.430990   282A      7.451189   283A      7.499354  
     284A      7.541575   285A      7.554177   286A      7.659161  
     287A      7.675843   288A      7.750453   289A      7.846110  
     290A      7.933540   291A      7.985322   292A      8.142765  
     293A      8.208347   294A      8.218020   295A      8.273886  
     296A      8.449626   297A      8.513297   298A      8.887486  
     299A      9.330468   300A      9.529076   301A      9.641457  
     302A     10.626526   303A     11.631740   304A     14.555385  
     305A     14.674876   306A     14.952570   307A     35.517117  
     308A     35.535939   309A     35.659242   310A     43.841299  
     311A     66.377759   312A     67.346074   313A     94.129054  
     314A     94.292219   315A     94.639604   316A    118.976029  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357612236247

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428074912721513
    Two-Electron Energy =                 227.8992313689097102
    Total Energy =                       -296.7435761223624695



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    33.1044      Y:   -29.4682      Z:  -170.0754

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   176.8795

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.8042     Total:     7.0314

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    17.2945     Total:    17.8720


*** tstop() called on glados at Thu Oct 25 15:01:32 2018
Module time:
	user time   =      42.03 seconds =       0.70 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =         43 seconds =       0.72 minutes
Total time:
	user time   =    1116.86 seconds =      18.61 minutes
	system time =     130.48 seconds =       2.17 minutes
	total time  =       1280 seconds =      21.33 minutes

*** tstart() called on glados
*** at Thu Oct 25 15:01:32 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     303     303       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435761223624695 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2123741305211536 [Eh]
	 Opposite-Spin Energy      =      -0.3823208430771010 [Eh]
	 Correlation Energy        =      -0.5946949735982546 [Eh]
	 Total Energy              =    -297.3382710959607493 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707913768403845 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4587850116925212 [Eh]
	 SCS Correlation Energy    =      -0.5295763885329057 [Eh]
	 SCS Total Energy          =    -297.2731525108953861 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 15:01:39 2018
Module time:
	user time   =       5.69 seconds =       0.09 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =    1122.55 seconds =      18.71 minutes
	system time =     130.91 seconds =       2.18 minutes
	total time  =       1287 seconds =      21.45 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33827109596075)

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


*** tstart() called on glados
*** at Thu Oct 25 15:01:39 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [MHz]
  Nuclear repulsion =  192.443031884327354

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.688 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       5.0012
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4898065498E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -241.20164616771567   -2.41202e+02   1.39352e-02 
   @DF-RHF iter   1:  -243.44452984277174   -2.24288e+00   2.15813e-03 
   @DF-RHF iter   2:  -243.61547813209711   -1.70948e-01   9.86793e-04 DIIS
   @DF-RHF iter   3:  -243.65604435766210   -4.05662e-02   1.79293e-04 DIIS
   @DF-RHF iter   4:  -243.65860425710801   -2.55990e-03   5.79143e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.65885537125197   -2.51114e-04   1.71722e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.65885537463936   -3.38738e-09   9.48403e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789569     2A    -15.789537     3A    -15.787334  
       4A    -11.595804     5A    -11.440196     6A     -1.535460  
       7A     -1.400742     8A     -1.387460     9A     -1.143194  
      10A     -1.042251    11A     -0.977195    12A     -0.938596  
      13A     -0.861959    14A     -0.859276    15A     -0.826399  
      16A     -0.797840    17A     -0.745757    18A     -0.727436  
      19A     -0.622462    20A     -0.593049  

    Virtual:                                                              

      21A     -0.081831    22A     -0.060761    23A     -0.055080  
      24A     -0.044835    25A     -0.028105    26A     -0.022582  
      27A     -0.020761    28A     -0.013820    29A     -0.008198  
      30A     -0.001314    31A      0.001991    32A      0.037054  
      33A      0.047318    34A      0.048076    35A      0.053972  
      36A      0.059562    37A      0.069780    38A      0.074272  
      39A      0.080304    40A      0.090066    41A      0.095009  
      42A      0.105763    43A      0.110107    44A      0.123367  
      45A      0.129937    46A      0.132176    47A      0.134784  
      48A      0.142269    49A      0.152655    50A      0.162300  
      51A      0.165467    52A      0.174650    53A      0.181352  
      54A      0.183733    55A      0.192714    56A      0.199086  
      57A      0.202640    58A      0.209162    59A      0.214868  
      60A      0.223751    61A      0.233330    62A      0.234875  
      63A      0.246645    64A      0.260756    65A      0.267040  
      66A      0.278331    67A      0.281700    68A      0.283800  
      69A      0.289907    70A      0.301629    71A      0.311283  
      72A      0.315880    73A      0.320649    74A      0.324729  
      75A      0.328819    76A      0.335832    77A      0.347639  
      78A      0.358234    79A      0.363556    80A      0.378507  
      81A      0.384296    82A      0.392468    83A      0.410865  
      84A      0.414007    85A      0.415745    86A      0.424878  
      87A      0.431346    88A      0.441492    89A      0.443964  
      90A      0.452092    91A      0.464234    92A      0.479020  
      93A      0.480321    94A      0.489722    95A      0.524046  
      96A      0.528984    97A      0.545683    98A      0.548080  
      99A      0.557442   100A      0.568616   101A      0.575091  
     102A      0.604780   103A      0.617213   104A      0.622303  
     105A      0.630417   106A      0.635452   107A      0.646732  
     108A      0.654437   109A      0.658994   110A      0.672045  
     111A      0.688550   112A      0.702400   113A      0.714674  
     114A      0.721865   115A      0.738688   116A      0.753403  
     117A      0.772037   118A      0.783084   119A      0.794749  
     120A      0.801177   121A      0.813226   122A      0.821077  
     123A      0.833539   124A      0.838673   125A      0.848132  
     126A      0.869883   127A      0.888975   128A      0.935072  
     129A      0.939583   130A      0.957748   131A      0.988046  
     132A      1.003542   133A      1.011946   134A      1.021865  
     135A      1.039289   136A      1.052908   137A      1.059020  
     138A      1.082785   139A      1.098211   140A      1.149101  
     141A      1.189888   142A      1.216888   143A      1.238813  
     144A      1.284224   145A      1.317033   146A      1.386374  
     147A      1.396590   148A      1.401597   149A      1.435896  
     150A      1.445290   151A      1.500554   152A      1.523531  
     153A      1.616501   154A      1.621443   155A      1.644311  
     156A      1.682546   157A      1.731534   158A      1.755855  
     159A      1.813052   160A      1.819704   161A      1.838988  
     162A      1.841283   163A      1.854988   164A      1.860987  
     165A      1.869013   166A      1.880107   167A      1.881400  
     168A      1.889778   169A      1.903888   170A      1.917802  
     171A      1.926457   172A      1.948027   173A      1.956142  
     174A      1.976115   175A      1.988068   176A      2.003531  
     177A      2.023461   178A      2.038455   179A      2.062913  
     180A      2.065341   181A      2.113415   182A      2.139110  
     183A      2.181104   184A      2.195738   185A      2.199203  
     186A      2.207650   187A      2.220915   188A      2.231831  
     189A      2.264838   190A      2.284354   191A      2.294394  
     192A      2.316324   193A      2.333545   194A      2.340768  
     195A      2.351057   196A      2.418199   197A      2.429030  
     198A      2.480086   199A      2.549172   200A      2.557352  
     201A      2.581468   202A      2.628872   203A      2.651169  
     204A      2.668619   205A      2.678008   206A      2.698756  
     207A      2.722828   208A      2.757047   209A      2.813713  
     210A      2.837139   211A      2.867493   212A      2.887814  
     213A      2.911159   214A      2.923290   215A      2.966716  
     216A      2.997180   217A      3.047841   218A      3.120324  
     219A      3.142146   220A      3.175041   221A      3.201769  
     222A      3.228442   223A      3.242991   224A      3.246732  
     225A      3.289371   226A      3.313226   227A      3.329503  
     228A      3.369459   229A      3.375496   230A      3.422735  
     231A      3.439270   232A      3.488482   233A      3.502115  
     234A      3.535478   235A      3.554322   236A      3.585105  
     237A      3.628317   238A      3.672001   239A      3.689764  
     240A      3.753350   241A      3.783554   242A      3.871614  
     243A      3.909076   244A      4.014295   245A      4.034461  
     246A      4.161406   247A      4.194512   248A      4.222285  
     249A      4.255354   250A      4.332134   251A      4.377624  
     252A      4.383055   253A      4.400276   254A      4.427830  
     255A      4.457808   256A      4.598002   257A      4.691217  
     258A      4.714117   259A      4.754317   260A      4.958168  
     261A      4.987370   262A      5.002795   263A      5.074883  
     264A      5.117923   265A      5.126759   266A      5.174702  
     267A      5.226010   268A      5.245915   269A      5.254320  
     270A      5.293000   271A      5.307650   272A      5.332898  
     273A      5.394191   274A      5.495246   275A      5.518950  
     276A      5.525745   277A      5.528814   278A      5.569621  
     279A      5.596688   280A      5.650440   281A      5.709150  
     282A      5.767620   283A      5.834453   284A      5.913752  
     285A      5.930532   286A      6.023419   287A      6.265649  
     288A      6.294478   289A      6.512424   290A      6.571775  
     291A     10.044512   292A     10.065633   293A     10.079947  
     294A     10.080033   295A     10.088188   296A     10.094003  
     297A     10.101578   298A     10.109448   299A     10.114822  
     300A     10.235692   301A     12.570538   302A     12.574213  
     303A     12.616111   304A     12.642074   305A     12.652443  
     306A     17.002041   307A     23.512268   308A     24.309411  
     309A     33.407161   310A     33.555141   311A     33.875058  
     312A     84.033004   313A     84.055090   314A     84.198422  
     315A     88.201959   316A    288.973035  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.65885537463936

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4807423596953413
    Two-Electron Energy =                 266.3788551007286287
    Total Energy =                       -243.6588553746393586



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5646      Z:     0.0004

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5646      Z:     0.0004     Total:     0.5647

  Dipole Moment: [D]
     X:     0.0243      Y:     1.4350      Z:     0.0009     Total:     1.4352


*** tstop() called on glados at Thu Oct 25 15:02:18 2018
Module time:
	user time   =      36.61 seconds =       0.61 minutes
	system time =       0.86 seconds =       0.01 minutes
	total time  =         39 seconds =       0.65 minutes
Total time:
	user time   =    1159.16 seconds =      19.32 minutes
	system time =     131.78 seconds =       2.20 minutes
	total time  =       1326 seconds =      22.10 minutes

*** tstart() called on glados
*** at Thu Oct 25 15:02:18 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 
    atoms 2, 5, 8            entry N          line   266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs 
    atoms 14                 entry I          line  3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   1 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVPD-RI
    Number of shells: 252
    Number of basis function: 852
    Number of Cartesian functions: 1067
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   316, NAUX =   852
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     296     296       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6588553746393586 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2373013396418562 [Eh]
	 Opposite-Spin Energy      =      -0.7876320258194448 [Eh]
	 Correlation Energy        =      -1.0249333654613011 [Eh]
	 Total Energy              =    -244.6837887401006526 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0791004465472854 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9451584309833337 [Eh]
	 SCS Correlation Energy    =      -1.0242588775306192 [Eh]
	 SCS Total Energy          =    -244.6831142521699860 [Eh]
	-----------------------------------------------------------


*** tstop() called on glados at Thu Oct 25 15:02:25 2018
Module time:
	user time   =       6.37 seconds =       0.11 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =    1165.53 seconds =      19.43 minutes
	system time =     132.34 seconds =       2.21 minutes
	total time  =       1333 seconds =      22.22 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.68378874010065)

   ==> 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 glados
*** at Thu Oct 25 15:02:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUS7D962BBB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 2, 5, 8            entry N          line   171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 
    atoms 14                 entry I          line  2345 (ECP: line  3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [MHz]
  Nuclear repulsion =  327.347764426703463

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS7D962BBB
    Blend: DEF2-TZVPD
    Number of shells: 124
    Number of basis function: 316
    Number of Cartesian functions: 356
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS7D962BBB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS7D962BBB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        316     316       0       0       0       0
   -------------------------------------------------------
    Total     316     316      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  DFHelper Memory: AOs need 0.688 [GiB]; user supplied 0.698 [GiB]. Using in-core AOs.

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

    J tasked:                   Yes
    K tasked:                   Yes
    wK tasked:                   No
    OpenMP threads:               1
    Memory (MB):                715
    Algorithm:                 Core
    Schwarz Cutoff:           1E-12
    Mask sparsity (%):       5.0012
    Fitting Condition:        1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS7D962BBB AUX)
    Blend: DEF2-TZVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4898065498E-05.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    76.39652772865165    7.63965e+01   8.24415e-02 
   @DF-RHF iter   1:  -326.47144683575493   -4.02868e+02   3.40357e-02 
   @DF-RHF iter   2:  -111.61434610672239    2.14857e+02   4.98714e-02 DIIS
   @DF-RHF iter   3:  -456.07733487192337   -3.44463e+02   4.11197e-02 DIIS
   @DF-RHF iter   4:  -420.69440563910155    3.53829e+01   5.12330e-02 DIIS
   @DF-RHF iter   5:  -418.02183469764645    2.67257e+00   5.15346e-02 DIIS
   @DF-RHF iter   6:  -417.44876160705803    5.73073e-01   5.25581e-02 DIIS
   @DF-RHF iter   7:  -417.48416544249210   -3.54038e-02   5.26756e-02 DIIS
   @DF-RHF iter   8:  -416.65770944216746    8.26456e-01   5.33465e-02 DIIS
   @DF-RHF iter   9:  -417.80899455571534   -1.15129e+00   5.25231e-02 DIIS
   @DF-RHF iter  10:  -417.89532971602472   -8.63352e-02   5.24591e-02 DIIS
   @DF-RHF iter  11:  -418.37781355171296   -4.82484e-01   5.20734e-02 DIIS
   @DF-RHF iter  12:  -416.92310821056833    1.45471e+00   5.33810e-02 DIIS
   @DF-RHF iter  13:  -417.34370328560175   -4.20595e-01   5.30591e-02 DIIS
   @DF-RHF iter  14:  -417.35782064355817   -1.41174e-02   5.30506e-02 DIIS
   @DF-RHF iter  15:  -417.35376245567977    4.05819e-03   5.30527e-02 DIIS
   @DF-RHF iter  16:  -417.35508158481446   -1.31913e-03   5.30519e-02 DIIS
   @DF-RHF iter  17:  -417.35472535331007    3.56232e-04   5.30521e-02 DIIS
   @DF-RHF iter  18:  -417.35482920006439   -1.03847e-04   5.30520e-02 DIIS
   @DF-RHF iter  19:  -417.35480007679001    2.91233e-05   5.30521e-02 DIIS
   @DF-RHF iter  20:  -417.35480837833131   -8.30154e-06   5.30521e-02 DIIS
   @DF-RHF iter  21:  -417.35480602804944    2.35028e-06   5.30521e-02 DIIS
   @DF-RHF iter  22:  -417.35480669533905   -6.67290e-07   5.30521e-02 DIIS
   @DF-RHF iter  23:  -417.35480650606030    1.89279e-07   5.30521e-02 DIIS
   @DF-RHF iter  24:  -417.35480655973191   -5.36716e-08   5.30521e-02 DIIS
   @DF-RHF iter  25:  -417.35480654447548    1.52564e-08   5.30521e-02 DIIS
   @DF-RHF iter  26:  -417.35480654874851   -4.27303e-09   5.30521e-02 DIIS
   @DF-RHF iter  27:  -417.35480654766275    1.08577e-09   5.30521e-02 DIIS
   @DF-RHF iter  28:  -417.35480654786488   -2.02135e-10   5.30521e-02 DIIS
   @DF-RHF iter  29:  -417.35480654775614    1.08741e-10   5.30521e-02 DIIS
   @DF-RHF iter  30:  -417.35480654794156   -1.85423e-10   5.30521e-02 DIIS
   @DF-RHF iter  31:  -417.35480654790751    3.40492e-11   5.30521e-02 DIIS
   @DF-RHF iter  32:  -417.35480654774818    1.59332e-10   5.30521e-02 DIIS
   @DF-RHF iter  33:  -417.35480654793247   -1.84286e-10   5.30521e-02 DIIS
   @DF-RHF iter  34:  -417.35480654791627    1.62004e-11   5.30521e-02 DIIS
   @DF-RHF iter  35:  -417.35480654776273    1.53534e-10   5.30521e-02 DIIS
   @DF-RHF iter  36:  -417.35480654798630   -2.23565e-10   5.30521e-02 DIIS
   @DF-RHF iter  37:  -417.35480654773977    2.46530e-10   5.30521e-02 DIIS
   @DF-RHF iter  38:  -417.35480654782179   -8.20251e-11   5.30521e-02 DIIS
   @DF-RHF iter  39:  -417.35480654794327   -1.21474e-10   5.30521e-02 DIIS
   @DF-RHF iter  40:  -417.35480654799807   -5.47971e-11   5.30521e-02 DIIS
   @DF-RHF iter  41:  -417.35480654789291    1.05160e-10   5.30521e-02 DIIS
   @DF-RHF iter  42:  -417.35480654788523    7.67386e-12   5.30521e-02 DIIS
   @DF-RHF iter  43:  -417.35480654794458   -5.93445e-11   5.30521e-02 DIIS
   @DF-RHF iter  44:  -417.35480654794350    1.08002e-12   5.30521e-02 DIIS
   @DF-RHF iter  45:  -417.35480654781031    1.33184e-10   5.30521e-02 DIIS
   @DF-RHF iter  46:  -417.35480654791496   -1.04649e-10   5.30521e-02 DIIS
   @DF-RHF iter  47:  -417.35480654789569    1.92699e-11   5.30521e-02 DIIS
   @DF-RHF iter  48:  -417.35480654786068    3.50155e-11   5.30521e-02 DIIS
   @DF-RHF iter  49:  -417.35480654792781   -6.71321e-11   5.30521e-02 DIIS
   @DF-RHF iter  50:  -417.35480654771487    2.12935e-10   5.30521e-02 DIIS
   @DF-RHF iter  51:  -417.35480654784618   -1.31308e-10   5.30521e-02 DIIS
   @DF-RHF iter  52:  -417.35480654798238   -1.36197e-10   5.30521e-02 DIIS
   @DF-RHF iter  53:  -417.35480654784277    1.39607e-10   5.30521e-02 DIIS
   @DF-RHF iter  54:  -417.35480654791598   -7.32143e-11   5.30521e-02 DIIS
   @DF-RHF iter  55:  -417.35480654783112    8.48672e-11   5.30521e-02 DIIS
   @DF-RHF iter  56:  -417.35480654792025   -8.91305e-11   5.30521e-02 DIIS
   @DF-RHF iter  57:  -417.35480654781310    1.07150e-10   5.30521e-02 DIIS
   @DF-RHF iter  58:  -417.35480654793093   -1.17836e-10   5.30521e-02 DIIS
   @DF-RHF iter  59:  -417.35480654787199    5.89466e-11   5.30521e-02 DIIS
   @DF-RHF iter  60:  -417.35480654794344   -7.14522e-11   5.30521e-02 DIIS
   @DF-RHF iter  61:  -417.35480654779138    1.52056e-10   5.30521e-02 DIIS
   @DF-RHF iter  62:  -417.35480654793503   -1.43643e-10   5.30521e-02 DIIS
   @DF-RHF iter  63:  -417.35480654775887    1.76158e-10   5.30521e-02 DIIS
   @DF-RHF iter  64:  -417.35480654779002   -3.11502e-11   5.30521e-02 DIIS
   @DF-RHF iter  65:  -417.35480654779485   -4.83169e-12   5.30521e-02 DIIS
   @DF-RHF iter  66:  -417.35480654796083   -1.65983e-10   5.30521e-02 DIIS
   @DF-RHF iter  67:  -417.35480654772675    2.34081e-10   5.30521e-02 DIIS
   @DF-RHF iter  68:  -417.35480654795913   -2.32376e-10   5.30521e-02 DIIS
   @DF-RHF iter  69:  -417.35480654796243   -3.29692e-12   5.30521e-02 DIIS
   @DF-RHF iter  70:  -417.35480654774472    2.17710e-10   5.30521e-02 DIIS
   @DF-RHF iter  71:  -417.35480654800176   -2.57046e-10   5.30521e-02 DIIS
   @DF-RHF iter  72:  -417.35480654769157    3.10195e-10   5.30521e-02 DIIS
   @DF-RHF iter  73:  -417.35480654790973   -2.18165e-10   5.30521e-02 DIIS
   @DF-RHF iter  74:  -417.35480654787870    3.10365e-11   5.30521e-02 DIIS
   @DF-RHF iter  75:  -417.35480654779269    8.60041e-11   5.30521e-02 DIIS
   @DF-RHF iter  76:  -417.35480654804383   -2.51134e-10   5.30521e-02 DIIS
   @DF-RHF iter  77:  -417.35480654791621    1.27613e-10   5.30521e-02 DIIS
   @DF-RHF iter  78:  -417.35480654789257    2.36469e-11   5.30521e-02 DIIS
   @DF-RHF iter  79:  -417.35480654781691    7.56586e-11   5.30521e-02 DIIS
   @DF-RHF iter  80:  -417.35480654786869   -5.17844e-11   5.30521e-02 DIIS
   @DF-RHF iter  81:  -417.35480654783083    3.78577e-11   5.30521e-02 DIIS
   @DF-RHF iter  82:  -417.35480654785300   -2.21689e-11   5.30521e-02 DIIS
   @DF-RHF iter  83:  -417.35480654794884   -9.58380e-11   5.30521e-02 DIIS
   @DF-RHF iter  84:  -417.35480654792883    2.00089e-11   5.30521e-02 DIIS
   @DF-RHF iter  85:  -417.35480654785601    7.28164e-11   5.30521e-02 DIIS
   @DF-RHF iter  86:  -417.35480654788182   -2.58069e-11   5.30521e-02 DIIS
   @DF-RHF iter  87:  -417.35480654795907   -7.72502e-11   5.30521e-02 DIIS
   @DF-RHF iter  88:  -417.35480654782521    1.33866e-10   5.30521e-02 DIIS
   @DF-RHF iter  89:  -417.35480654789018   -6.49720e-11   5.30521e-02 DIIS
   @DF-RHF iter  90:  -417.35480654785846    3.17186e-11   5.30521e-02 DIIS
   @DF-RHF iter  91:  -417.35480654794310   -8.46399e-11   5.30521e-02 DIIS
   @DF-RHF iter  92:  -417.35480654790763    3.54703e-11   5.30521e-02 DIIS
   @DF-RHF iter  93:  -417.35480654787108    3.65503e-11   5.30521e-02 DIIS
   @DF-RHF iter  94:  -417.35480654791911   -4.80327e-11   5.30521e-02 DIIS
   @DF-RHF iter  95:  -417.35480654782816    9.09495e-11   5.30521e-02 DIIS
   @DF-RHF iter  96:  -417.35480654784647   -1.83036e-11   5.30521e-02 DIIS
   @DF-RHF iter  97:  -417.35480654782106    2.54090e-11   5.30521e-02 DIIS
   @DF-RHF iter  98:  -417.35480654781492    6.13909e-12   5.30521e-02 DIIS
   @DF-RHF iter  99:  -417.35480654795168   -1.36765e-10   5.30521e-02 DIIS
   @DF-RHF iter 100:  -417.35480654796521   -1.35287e-11   5.30521e-02 DIIS
   @DF-RHF iter 101:  -417.35480654766866    2.96552e-10   5.30521e-02 DIIS
   @DF-RHF iter 102:  -417.35480654801376   -3.45096e-10   5.30521e-02 DIIS
   @DF-RHF iter 103:  -417.35480654783504    1.78716e-10   5.30521e-02 DIIS
   @DF-RHF iter 104:  -417.35480654789137   -5.63318e-11   5.30521e-02 DIIS
   @DF-RHF iter 105:  -417.35480654790058   -9.20863e-12   5.30521e-02 DIIS
   @DF-RHF iter 106:  -417.35480654792019   -1.96110e-11   5.30521e-02 DIIS
   @DF-RHF iter 107:  -417.35480654779911    1.21076e-10   5.30521e-02 DIIS
   @DF-RHF iter 108:  -417.35480654772931    6.98037e-11   5.30521e-02 DIIS
   @DF-RHF iter 109:  -417.35480654777075   -4.14389e-11   5.30521e-02 DIIS
   @DF-RHF iter 110:  -417.35480654787926   -1.08514e-10   5.30521e-02 DIIS
   @DF-RHF iter 111:  -417.35480654792167   -4.24052e-11   5.30521e-02 DIIS
   @DF-RHF iter 112:  -417.35480654777115    1.50521e-10   5.30521e-02 DIIS
   @DF-RHF iter 113:  -417.35480654791877   -1.47622e-10   5.30521e-02 DIIS
   @DF-RHF iter 114:  -417.35480654791439    4.37694e-12   5.30521e-02 DIIS
   @DF-RHF iter 115:  -417.35480654781685    9.75433e-11   5.30521e-02 DIIS
   @DF-RHF iter 116:  -417.35480654785471   -3.78577e-11   5.30521e-02 DIIS
   @DF-RHF iter 117:  -417.35480654777092    8.37872e-11   5.30521e-02 DIIS
   @DF-RHF iter 118:  -417.35480654796703   -1.96110e-10   5.30521e-02 DIIS
   @DF-RHF iter 119:  -417.35480654781054    1.56490e-10   5.30521e-02 DIIS
   @DF-RHF iter 120:  -417.35480654786625   -5.57066e-11   5.30521e-02 DIIS
   @DF-RHF iter 121:  -417.35480654779013    7.61133e-11   5.30521e-02 DIIS
   @DF-RHF iter 122:  -417.35480654796913   -1.79000e-10   5.30521e-02 DIIS
   @DF-RHF iter 123:  -417.35480654790001    6.91216e-11   5.30521e-02 DIIS
   @DF-RHF iter 124:  -417.35480654789336    6.65068e-12   5.30521e-02 DIIS
   @DF-RHF iter 125:  -417.35480654789171    1.64846e-12   5.30521e-02 DIIS
   @DF-RHF iter 126:  -417.35480654774233    1.49385e-10   5.30521e-02 DIIS
   @DF-RHF iter 127:  -417.35480654781804   -7.57154e-11   5.30521e-02 DIIS
   @DF-RHF iter 128:  -417.35480654781622    1.81899e-12   5.30521e-02 DIIS
   @DF-RHF iter 129:  -417.35480654797055   -1.54330e-10   5.30521e-02 DIIS
   @DF-RHF iter 130:  -417.35480654772442    2.46132e-10   5.30521e-02 DIIS
   @DF-RHF iter 131:  -417.35480654792781   -2.03386e-10   5.30521e-02 DIIS
   @DF-RHF iter 132:  -417.35480654797112   -4.33147e-11   5.30521e-02 DIIS
   @DF-RHF iter 133:  -417.35480654782117    1.49953e-10   5.30521e-02 DIIS
   @DF-RHF iter 134:  -417.35480654777206    4.91127e-11   5.30521e-02 DIIS
   @DF-RHF iter 135:  -417.35480654795577   -1.83718e-10   5.30521e-02 DIIS
   @DF-RHF iter 136:  -417.35480654807787   -1.22100e-10   5.30521e-02 DIIS
   @DF-RHF iter 137:  -417.35480654781827    2.59604e-10   5.30521e-02 DIIS
   @DF-RHF iter 138:  -417.35480654789905   -8.07745e-11   5.30521e-02 DIIS
   @DF-RHF iter 139:  -417.35480654777501    1.24032e-10   5.30521e-02 DIIS
   @DF-RHF iter 140:  -417.35480654781014   -3.51292e-11   5.30521e-02 DIIS
   @DF-RHF iter 141:  -417.35480654782538   -1.52340e-11   5.30521e-02 DIIS
   @DF-RHF iter 142:  -417.35480654794651   -1.21133e-10   5.30521e-02 DIIS
   @DF-RHF iter 143:  -417.35480654788444    6.20730e-11   5.30521e-02 DIIS
   @DF-RHF iter 144:  -417.35480654795305   -6.86100e-11   5.30521e-02 DIIS
   @DF-RHF iter 145:  -417.35480654784209    1.10958e-10   5.30521e-02 DIIS
   @DF-RHF iter 146:  -417.35480654793292   -9.08358e-11   5.30521e-02 DIIS
   @DF-RHF iter 147:  -417.35480654786551    6.74163e-11   5.30521e-02 DIIS
   @DF-RHF iter 148:  -417.35480654780383    6.16751e-11   5.30521e-02 DIIS
   @DF-RHF iter 149:  -417.35480654789632   -9.24842e-11   5.30521e-02 DIIS
   @DF-RHF iter 150:  -417.35480654789944   -3.12639e-12   5.30521e-02 DIIS
   @DF-RHF iter 151:  -417.35480654790064   -1.19371e-12   5.30521e-02 DIIS
   @DF-RHF iter 152:  -417.35480654791002   -9.37916e-12   5.30521e-02 DIIS
   @DF-RHF iter 153:  -417.35480654785670    5.33191e-11   5.30521e-02 DIIS
   @DF-RHF iter 154:  -417.35480654785022    6.48015e-12   5.30521e-02 DIIS
   @DF-RHF iter 155:  -417.35480654797129   -1.21076e-10   5.30521e-02 DIIS
   @DF-RHF iter 156:  -417.35480654781759    1.53705e-10   5.30521e-02 DIIS
   @DF-RHF iter 157:  -417.35480654782310   -5.51381e-12   5.30521e-02 DIIS
   @DF-RHF iter 158:  -417.35480654776529    5.78098e-11   5.30521e-02 DIIS
   @DF-RHF iter 159:  -417.35480654793093   -1.65642e-10   5.30521e-02 DIIS
   @DF-RHF iter 160:  -417.35480654782214    1.08798e-10   5.30521e-02 DIIS
   @DF-RHF iter 161:  -417.35480654799591   -1.73770e-10   5.30521e-02 DIIS
   @DF-RHF iter 162:  -417.35480654788165    1.14255e-10   5.30521e-02 DIIS
   @DF-RHF iter 163:  -417.35480654789450   -1.28466e-11   5.30521e-02 DIIS
   @DF-RHF iter 164:  -417.35480654779974    9.47580e-11   5.30521e-02 DIIS
   @DF-RHF iter 165:  -417.35480654779798    1.76215e-12   5.30521e-02 DIIS
   @DF-RHF iter 166:  -417.35480654787443   -7.64544e-11   5.30521e-02 DIIS
   @DF-RHF iter 167:  -417.35480654800261   -1.28182e-10   5.30521e-02 DIIS
   @DF-RHF iter 168:  -417.35480654782594    1.76669e-10   5.30521e-02 DIIS
   @DF-RHF iter 169:  -417.35480654796612   -1.40176e-10   5.30521e-02 DIIS
   @DF-RHF iter 170:  -417.35480654794367    2.24532e-11   5.30521e-02 DIIS
   @DF-RHF iter 171:  -417.35480654781259    1.31081e-10   5.30521e-02 DIIS
   @DF-RHF iter 172:  -417.35480654782054   -7.95808e-12   5.30521e-02 DIIS
   @DF-RHF iter 173:  -417.35480654773738    8.31619e-11   5.30521e-02 DIIS
   @DF-RHF iter 174:  -417.35480654788068   -1.43302e-10   5.30521e-02 DIIS
   @DF-RHF iter 175:  -417.35480654792542   -4.47358e-11   5.30521e-02 DIIS
   @DF-RHF iter 176:  -417.35480654787580    4.96243e-11   5.30521e-02 DIIS
   @DF-RHF iter 177:  -417.35480654788529   -9.49285e-12   5.30521e-02 DIIS
   @DF-RHF iter 178:  -417.35480654782754    5.77529e-11   5.30521e-02 DIIS
   @DF-RHF iter 179:  -417.35480654789694   -6.94058e-11   5.30521e-02 DIIS
   @DF-RHF iter 180:  -417.35480654798044   -8.35030e-11   5.30521e-02 DIIS
   @DF-RHF iter 181:  -417.35480654787648    1.03967e-10   5.30521e-02 DIIS
   @DF-RHF iter 182:  -417.35480654797936   -1.02887e-10   5.30521e-02 DIIS
   @DF-RHF iter 183:  -417.35480654777899    2.00373e-10   5.30521e-02 DIIS
   @DF-RHF iter 184:  -417.35480654789626   -1.17268e-10   5.30521e-02 DIIS
   @DF-RHF iter 185:  -417.35480654789365    2.61480e-12   5.30521e-02 DIIS
   @DF-RHF iter 186:  -417.35480654791024   -1.65983e-11   5.30521e-02 DIIS
   @DF-RHF iter 187:  -417.35480654780110    1.09139e-10   5.30521e-02 DIIS
   @DF-RHF iter 188:  -417.35480654781668   -1.55751e-11   5.30521e-02 DIIS
   @DF-RHF iter 189:  -417.35480654793912   -1.22441e-10   5.30521e-02 DIIS
   @DF-RHF iter 190:  -417.35480654785709    8.20251e-11   5.30521e-02 DIIS
   @DF-RHF iter 191:  -417.35480654782907    2.80238e-11   5.30521e-02 DIIS
   @DF-RHF iter 192:  -417.35480654785147   -2.23963e-11   5.30521e-02 DIIS
   @DF-RHF iter 193:  -417.35480654783976    1.17097e-11   5.30521e-02 DIIS
   @DF-RHF iter 194:  -417.35480654788086   -4.10978e-11   5.30521e-02 DIIS
   @DF-RHF iter 195:  -417.35480654792093   -4.00746e-11   5.30521e-02 DIIS
   @DF-RHF iter 196:  -417.35480654782879    9.21432e-11   5.30521e-02 DIIS
   @DF-RHF iter 197:  -417.35480654786699   -3.81988e-11   5.30521e-02 DIIS
   @DF-RHF iter 198:  -417.35480654773289    1.34094e-10   5.30521e-02 DIIS
   @DF-RHF iter 199:  -417.35480654796436   -2.31466e-10   5.30521e-02 DIIS
   @DF-RHF iter 200:  -417.35480654781395    1.50408e-10   5.30521e-02 DIIS
   @DF-RHF iter 201:  -417.35480654794685   -1.32900e-10   5.30521e-02 DIIS
   @DF-RHF iter 202:  -417.35480654781514    1.31706e-10   5.30521e-02 DIIS
   @DF-RHF iter 203:  -417.35480654779070    2.44427e-11   5.30521e-02 DIIS
   @DF-RHF iter 204:  -417.35480654795401   -1.63311e-10   5.30521e-02 DIIS
   @DF-RHF iter 205:  -417.35480654776461    1.89402e-10   5.30521e-02 DIIS
   @DF-RHF iter 206:  -417.35480654787131   -1.06695e-10   5.30521e-02 DIIS
   @DF-RHF iter 207:  -417.35480654794173   -7.04290e-11   5.30521e-02 DIIS
   @DF-RHF iter 208:  -417.35480654782776    1.13971e-10   5.30521e-02 DIIS
   @DF-RHF iter 209:  -417.35480654792929   -1.01522e-10   5.30521e-02 DIIS
   @DF-RHF iter 210:  -417.35480654784874    8.05471e-11   5.30521e-02 DIIS
   @DF-RHF iter 211:  -417.35480654784914   -3.97904e-13   5.30521e-02 DIIS
   @DF-RHF iter 212:  -417.35480654794429   -9.51559e-11   5.30521e-02 DIIS
   @DF-RHF iter 213:  -417.35480654785988    8.44125e-11   5.30521e-02 DIIS
   @DF-RHF iter 214:  -417.35480654786340   -3.52429e-12   5.30521e-02 DIIS
   @DF-RHF iter 215:  -417.35480654784470    1.87015e-11   5.30521e-02 DIIS
   @DF-RHF iter 216:  -417.35480654789421   -4.95106e-11   5.30521e-02 DIIS
   @DF-RHF iter 217:  -417.35480654793952   -4.53042e-11   5.30521e-02 DIIS
   @DF-RHF iter 218:  -417.35480654786704    7.24754e-11   5.30521e-02 DIIS
   @DF-RHF iter 219:  -417.35480654789245   -2.54090e-11   5.30521e-02 DIIS
   @DF-RHF iter 220:  -417.35480654779815    9.43032e-11   5.30521e-02 DIIS
   @DF-RHF iter 221:  -417.35480654787710   -7.89555e-11   5.30521e-02 DIIS
   @DF-RHF iter 222:  -417.35480654789598   -1.88720e-11   5.30521e-02 DIIS
   @DF-RHF iter 223:  -417.35480654787801    1.79625e-11   5.30521e-02 DIIS
   @DF-RHF iter 224:  -417.35480654781361    6.44036e-11   5.30521e-02 DIIS
   @DF-RHF iter 225:  -417.35480654774818    6.54268e-11   5.30521e-02 DIIS
   @DF-RHF iter 226:  -417.35480654793503   -1.86844e-10   5.30521e-02 DIIS
   @DF-RHF iter 227:  -417.35480654782464    1.10390e-10   5.30521e-02 DIIS
   @DF-RHF iter 228:  -417.35480654788927   -6.46310e-11   5.30521e-02 DIIS
   @DF-RHF iter 229:  -417.35480654791922   -2.99565e-11   5.30521e-02 DIIS
   @DF-RHF iter 230:  -417.35480654789581    2.34195e-11   5.30521e-02 DIIS
   @DF-RHF iter 231:  -417.35480654788796    7.84439e-12   5.30521e-02 DIIS
   @DF-RHF iter 232:  -417.35480654765286    2.35104e-10   5.30521e-02 DIIS
   @DF-RHF iter 233:  -417.35480654795276   -2.99906e-10   5.30521e-02 DIIS
   @DF-RHF iter 234:  -417.35480654789336    5.94014e-11   5.30521e-02 DIIS
   @DF-RHF iter 235:  -417.35480654788887    4.49063e-12   5.30521e-02 DIIS
   @DF-RHF iter 236:  -417.35480654785579    3.30829e-11   5.30521e-02 DIIS
   @DF-RHF iter 237:  -417.35480654787790   -2.21121e-11   5.30521e-02 DIIS
   @DF-RHF iter 238:  -417.35480654778723    9.06653e-11   5.30521e-02 DIIS
   @DF-RHF iter 239:  -417.35480654794577   -1.58536e-10   5.30521e-02 DIIS
   @DF-RHF iter 240:  -417.35480654783822    1.07548e-10   5.30521e-02 DIIS
   @DF-RHF iter 241:  -417.35480654787301   -3.47882e-11   5.30521e-02 DIIS
   @DF-RHF iter 242:  -417.35480654792644   -5.34328e-11   5.30521e-02 DIIS
   @DF-RHF iter 243:  -417.35480654781810    1.08344e-10   5.30521e-02 DIIS
   @DF-RHF iter 244:  -417.35480654791371   -9.56106e-11   5.30521e-02 DIIS
   @DF-RHF iter 245:  -417.35480654786903    4.46789e-11   5.30521e-02 DIIS
   @DF-RHF iter 246:  -417.35480654792264   -5.36033e-11   5.30521e-02 DIIS
   @DF-RHF iter 247:  -417.35480654786863    5.40012e-11   5.30521e-02 DIIS
   @DF-RHF iter 248:  -417.35480654780548    6.31530e-11   5.30521e-02 DIIS
   @DF-RHF iter 249:  -417.35480654790695   -1.01466e-10   5.30521e-02 DIIS
   @DF-RHF iter 250:  -417.35480654782197    8.49809e-11   5.30521e-02 DIIS
   @DF-RHF iter 251:  -417.35480654784925   -2.72848e-11   5.30521e-02 DIIS
   @DF-RHF iter 252:  -417.35480654790786   -5.86056e-11   5.30521e-02 DIIS
   @DF-RHF iter 253:  -417.35480654782918    7.86713e-11   5.30521e-02 DIIS
   @DF-RHF iter 254:  -417.35480654779462    3.45608e-11   5.30521e-02 DIIS
   @DF-RHF iter 255:  -417.35480654790348   -1.08855e-10   5.30521e-02 DIIS
   @DF-RHF iter 256:  -417.35480654797743   -7.39533e-11   5.30521e-02 DIIS
   @DF-RHF iter 257:  -417.35480654783237    1.45064e-10   5.30521e-02 DIIS
   @DF-RHF iter 258:  -417.35480654779565    3.67208e-11   5.30521e-02 DIIS
   @DF-RHF iter 259:  -417.35480654794378   -1.48134e-10   5.30521e-02 DIIS
   @DF-RHF iter 260:  -417.35480654795998   -1.62004e-11   5.30521e-02 DIIS
   @DF-RHF iter 261:  -417.35480654799858   -3.85967e-11   5.30521e-02 DIIS
   @DF-RHF iter 262:  -417.35480654766519    3.33387e-10   5.30521e-02 DIIS
   @DF-RHF iter 263:  -417.35480654797954   -3.14344e-10   5.30521e-02 DIIS
   @DF-RHF iter 264:  -417.35480654777194    2.07592e-10   5.30521e-02 DIIS
   @DF-RHF iter 265:  -417.35480654790177   -1.29830e-10   5.30521e-02 DIIS
   @DF-RHF iter 266:  -417.35480654773045    1.71326e-10   5.30521e-02 DIIS
   @DF-RHF iter 267:  -417.35480654790814   -1.77693e-10   5.30521e-02 DIIS
   @DF-RHF iter 268:  -417.35480654785852    4.96243e-11   5.30521e-02 DIIS
   @DF-RHF iter 269:  -417.35480654784516    1.33582e-11   5.30521e-02 DIIS
   @DF-RHF iter 270:  -417.35480654788790   -4.27463e-11   5.30521e-02 DIIS
   @DF-RHF iter 271:  -417.35480654797215   -8.42419e-11   5.30521e-02 DIIS
   @DF-RHF iter 272:  -417.35480654786051    1.11640e-10   5.30521e-02 DIIS
   @DF-RHF iter 273:  -417.35480654786130   -7.95808e-13   5.30521e-02 DIIS
   @DF-RHF iter 274:  -417.35480654779047    7.08269e-11   5.30521e-02 DIIS
   @DF-RHF iter 275:  -417.35480654794816   -1.57684e-10   5.30521e-02 DIIS
   @DF-RHF iter 276:  -417.35480654774261    2.05546e-10   5.30521e-02 DIIS
   @DF-RHF iter 277:  -417.35480654780037   -5.77529e-11   5.30521e-02 DIIS
   @DF-RHF iter 278:  -417.35480654779985    5.11591e-13   5.30521e-02 DIIS
   @DF-RHF iter 279:  -417.35480654800000   -2.00146e-10   5.30521e-02 DIIS
   @DF-RHF iter 280:  -417.35480654785607    1.43928e-10   5.30521e-02 DIIS
   @DF-RHF iter 281:  -417.35480654790882   -5.27507e-11   5.30521e-02 DIIS
   @DF-RHF iter 282:  -417.35480654783436    7.44649e-11   5.30521e-02 DIIS
   @DF-RHF iter 283:  -417.35480654790297   -6.86100e-11   5.30521e-02 DIIS
   @DF-RHF iter 284:  -417.35480654790769   -4.71800e-12   5.30521e-02 DIIS
   @DF-RHF iter 285:  -417.35480654784357    6.41194e-11   5.30521e-02 DIIS
   @DF-RHF iter 286:  -417.35480654796015   -1.16586e-10   5.30521e-02 DIIS
   @DF-RHF iter 287:  -417.35480654781645    1.43700e-10   5.30521e-02 DIIS
   @DF-RHF iter 288:  -417.35480654777876    3.76872e-11   5.30521e-02 DIIS
   @DF-RHF iter 289:  -417.35480654790047   -1.21702e-10   5.30521e-02 DIIS
   @DF-RHF iter 290:  -417.35480654788762    1.28466e-11   5.30521e-02 DIIS
   @DF-RHF iter 291:  -417.35480654788722    3.97904e-13   5.30521e-02 DIIS
   @DF-RHF iter 292:  -417.35480654788665    5.68434e-13   5.30521e-02 DIIS
   @DF-RHF iter 293:  -417.35480654795572   -6.90648e-11   5.30521e-02 DIIS
   @DF-RHF iter 294:  -417.35480654779485    1.60867e-10   5.30521e-02 DIIS
   @DF-RHF iter 295:  -417.35480654785226   -5.74119e-11   5.30521e-02 DIIS
   @DF-RHF iter 296:  -417.35480654789990   -4.76348e-11   5.30521e-02 DIIS
   @DF-RHF iter 297:  -417.35480654786363    3.62661e-11   5.30521e-02 DIIS
   @DF-RHF iter 298:  -417.35480654774295    1.20679e-10   5.30521e-02 DIIS
   @DF-RHF iter 299:  -417.35480654802694   -2.83990e-10   5.30521e-02 DIIS
   @DF-RHF iter 300:  -417.35480654782720    1.99748e-10   5.30521e-02 DIIS
   @DF-RHF iter 301:  -417.35480654780883    1.83604e-11   5.30521e-02 DIIS
   @DF-RHF iter 302:  -417.35480654789774   -8.89031e-11   5.30521e-02 DIIS
   @DF-RHF iter 303:  -417.35480654780906    8.86757e-11   5.30521e-02 DIIS
   @DF-RHF iter 304:  -417.35480654793042   -1.21361e-10   5.30521e-02 DIIS
   @DF-RHF iter 305:  -417.35480654778843    1.41995e-10   5.30521e-02 DIIS
   @DF-RHF iter 306:  -417.35480654792326   -1.34833e-10   5.30521e-02 DIIS
   @DF-RHF iter 307:  -417.35480654779752    1.25738e-10   5.30521e-02 DIIS
   @DF-RHF iter 308:  -417.35480654780355   -6.02540e-12   5.30521e-02 DIIS
   @DF-RHF iter 309:  -417.35480654788955   -8.60041e-11   5.30521e-02 DIIS
   @DF-RHF iter 310:  -417.35480654785459    3.49587e-11   5.30521e-02 DIIS
   @DF-RHF iter 311:  -417.35480654779752    5.70708e-11   5.30521e-02 DIIS
   @DF-RHF iter 312:  -417.35480654786647   -6.89511e-11   5.30521e-02 DIIS
   @DF-RHF iter 313:  -417.35480654785306    1.34150e-11   5.30521e-02 DIIS
   @DF-RHF iter 314:  -417.35480654775921    9.38485e-11   5.30521e-02 DIIS
   @DF-RHF iter 315:  -417.35480654787500   -1.15790e-10   5.30521e-02 DIIS
   @DF-RHF iter 316:  -417.35480654794532   -7.03153e-11   5.30521e-02 DIIS
   @DF-RHF iter 317:  -417.35480654790382    4.14957e-11   5.30521e-02 DIIS
   @DF-RHF iter 318:  -417.35480654788182    2.19984e-11   5.30521e-02 DIIS
   @DF-RHF iter 319:  -417.35480654795094   -6.91216e-11   5.30521e-02 DIIS
   @DF-RHF iter 320:  -417.35480654786431    8.66294e-11   5.30521e-02 DIIS
   @DF-RHF iter 321:  -417.35480654770328    1.61037e-10   5.30521e-02 DIIS
   @DF-RHF iter 322:  -417.35480654793838   -2.35104e-10   5.30521e-02 DIIS
   @DF-RHF iter 323:  -417.35480654784573    9.26548e-11   5.30521e-02 DIIS
   @DF-RHF iter 324:  -417.35480654788734   -4.16094e-11   5.30521e-02 DIIS
   @DF-RHF iter 325:  -417.35480654791314   -2.58069e-11   5.30521e-02 DIIS
   @DF-RHF iter 326:  -417.35480654792241   -9.26548e-12   5.30521e-02 DIIS
   @DF-RHF iter 327:  -417.35480654788989    3.25144e-11   5.30521e-02 DIIS
   @DF-RHF iter 328:  -417.35480654788500    4.88853e-12   5.30521e-02 DIIS
   @DF-RHF iter 329:  -417.35480654793622   -5.12159e-11   5.30521e-02 DIIS
   @DF-RHF iter 330:  -417.35480654787182    6.44036e-11   5.30521e-02 DIIS
   @DF-RHF iter 331:  -417.35480654791655   -4.47358e-11   5.30521e-02 DIIS
   @DF-RHF iter 332:  -417.35480654792167   -5.11591e-12   5.30521e-02 DIIS
   @DF-RHF iter 333:  -417.35480654784715    7.45217e-11   5.30521e-02 DIIS
   @DF-RHF iter 334:  -417.35480654779417    5.29781e-11   5.30521e-02 DIIS
   @DF-RHF iter 335:  -417.35480654793503   -1.40858e-10   5.30521e-02 DIIS
   @DF-RHF iter 336:  -417.35480654786323    7.17932e-11   5.30521e-02 DIIS
   @DF-RHF iter 337:  -417.35480654790001   -3.67777e-11   5.30521e-02 DIIS
   @DF-RHF iter 338:  -417.35480654797283   -7.28164e-11   5.30521e-02 DIIS
   @DF-RHF iter 339:  -417.35480654785118    1.21645e-10   5.30521e-02 DIIS
   @DF-RHF iter 340:  -417.35480654795384   -1.02659e-10   5.30521e-02 DIIS
   @DF-RHF iter 341:  -417.35480654783169    1.22157e-10   5.30521e-02 DIIS
   @DF-RHF iter 342:  -417.35480654783561   -3.92220e-12   5.30521e-02 DIIS
   @DF-RHF iter 343:  -417.35480654794412   -1.08514e-10   5.30521e-02 DIIS
   @DF-RHF iter 344:  -417.35480654788523    5.88898e-11   5.30521e-02 DIIS
   @DF-RHF iter 345:  -417.35480654796334   -7.81029e-11   5.30521e-02 DIIS
   @DF-RHF iter 346:  -417.35480654780667    1.56660e-10   5.30521e-02 DIIS
   @DF-RHF iter 347:  -417.35480654779423    1.24487e-11   5.30521e-02 DIIS
   @DF-RHF iter 348:  -417.35480654785755   -6.33236e-11   5.30521e-02 DIIS
   @DF-RHF iter 349:  -417.35480654799528   -1.37732e-10   5.30521e-02 DIIS
   @DF-RHF iter 350:  -417.35480654779695    1.98327e-10   5.30521e-02 DIIS
   @DF-RHF iter 351:  -417.35480654794594   -1.48987e-10   5.30521e-02 DIIS
   @DF-RHF iter 352:  -417.35480654783618    1.09765e-10   5.30521e-02 DIIS
   @DF-RHF iter 353:  -417.35480654785124   -1.50635e-11   5.30521e-02 DIIS
   @DF-RHF iter 354:  -417.35480654782543    2.58069e-11   5.30521e-02 DIIS
   @DF-RHF iter 355:  -417.35480654790018   -7.47491e-11   5.30521e-02 DIIS
   @DF-RHF iter 356:  -417.35480654780008    1.00101e-10   5.30521e-02 DIIS
   @DF-RHF iter 357:  -417.35480654792110   -1.21020e-10   5.30521e-02 DIIS
   @DF-RHF iter 358:  -417.35480654785471    6.63931e-11   5.30521e-02 DIIS
   @DF-RHF iter 359:  -417.35480654790206   -4.73506e-11   5.30521e-02 DIIS
   @DF-RHF iter 360:  -417.35480654781873    8.33325e-11   5.30521e-02 DIIS
   @DF-RHF iter 361:  -417.35480654801211   -1.93381e-10   5.30521e-02 DIIS
   @DF-RHF iter 362:  -417.35480654788159    1.30512e-10   5.30521e-02 DIIS
   @DF-RHF iter 363:  -417.35480654780417    7.74207e-11   5.30521e-02 DIIS
   @DF-RHF iter 364:  -417.35480654774881    5.53655e-11   5.30521e-02 DIIS
   @DF-RHF iter 365:  -417.35480654788194   -1.33127e-10   5.30521e-02 DIIS
   @DF-RHF iter 366:  -417.35480654788296   -1.02318e-12   5.30521e-02 DIIS
   @DF-RHF iter 367:  -417.35480654790695   -2.39879e-11   5.30521e-02 DIIS
   @DF-RHF iter 368:  -417.35480654781242    9.45306e-11   5.30521e-02 DIIS
   @DF-RHF iter 369:  -417.35480654798988   -1.77465e-10   5.30521e-02 DIIS
   @DF-RHF iter 370:  -417.35480654786852    1.21361e-10   5.30521e-02 DIIS
   @DF-RHF iter 371:  -417.35480654786909   -5.68434e-13   5.30521e-02 DIIS
   @DF-RHF iter 372:  -417.35480654791479   -4.57021e-11   5.30521e-02 DIIS
   @DF-RHF iter 373:  -417.35480654789274    2.20552e-11   5.30521e-02 DIIS
   @DF-RHF iter 374:  -417.35480654780565    8.70841e-11   5.30521e-02 DIIS
   @DF-RHF iter 375:  -417.35480654801404   -2.08388e-10   5.30521e-02 DIIS
   @DF-RHF iter 376:  -417.35480654784874    1.65301e-10   5.30521e-02 DIIS
   @DF-RHF iter 377:  -417.35480654782316    2.55795e-11   5.30521e-02 DIIS
   @DF-RHF iter 378:  -417.35480654790956   -8.64020e-11   5.30521e-02 DIIS
   @DF-RHF iter 379:  -417.35480654792400   -1.44382e-11   5.30521e-02 DIIS
   @DF-RHF iter 380:  -417.35480654781611    1.07889e-10   5.30521e-02 DIIS
   @DF-RHF iter 381:  -417.35480654782589   -9.77707e-12   5.30521e-02 DIIS
   @DF-RHF iter 382:  -417.35480654791445   -8.85620e-11   5.30521e-02 DIIS
   @DF-RHF iter 383:  -417.35480654787978    3.46745e-11   5.30521e-02 DIIS
   @DF-RHF iter 384:  -417.35480654786693    1.28466e-11   5.30521e-02 DIIS
   @DF-RHF iter 385:  -417.35480654793651   -6.95763e-11   5.30521e-02 DIIS
   @DF-RHF iter 386:  -417.35480654775517    1.81331e-10   5.30521e-02 DIIS
   @DF-RHF iter 387:  -417.35480654791468   -1.59503e-10   5.30521e-02 DIIS
   @DF-RHF iter 388:  -417.35480654786369    5.09885e-11   5.30521e-02 DIIS
   @DF-RHF iter 389:  -417.35480654796578   -1.02091e-10   5.30521e-02 DIIS
   @DF-RHF iter 390:  -417.35480654779172    1.74055e-10   5.30521e-02 DIIS
   @DF-RHF iter 391:  -417.35480654798158   -1.89857e-10   5.30521e-02 DIIS
   @DF-RHF iter 392:  -417.35480654778013    2.01453e-10   5.30521e-02 DIIS
   @DF-RHF iter 393:  -417.35480654792622   -1.46088e-10   5.30521e-02 DIIS
   @DF-RHF iter 394:  -417.35480654794719   -2.09752e-11   5.30521e-02 DIIS
   @DF-RHF iter 395:  -417.35480654779542    1.51772e-10   5.30521e-02 DIIS
   @DF-RHF iter 396:  -417.35480654801057   -2.15152e-10   5.30521e-02 DIIS
   @DF-RHF iter 397:  -417.35480654784772    1.62856e-10   5.30521e-02 DIIS
   @DF-RHF iter 398:  -417.35480654794731   -9.95897e-11   5.30521e-02 DIIS
   @DF-RHF iter 399:  -417.35480654774665    2.00657e-10   5.30521e-02 DIIS
   @DF-RHF iter 400:  -417.35480654795941   -2.12765e-10   5.30521e-02 DIIS
   @DF-RHF iter 401:  -417.35480654792377    3.56408e-11   5.30521e-02 DIIS
   @DF-RHF iter 402:  -417.35480654790047    2.33058e-11   5.30521e-02 DIIS
   @DF-RHF iter 403:  -417.35480654793992   -3.94493e-11   5.30521e-02 DIIS
   @DF-RHF iter 404:  -417.35480654785363    8.62883e-11   5.30521e-02 DIIS
   @DF-RHF iter 405:  -417.35480654792110   -6.74731e-11   5.30521e-02 DIIS
   @DF-RHF iter 406:  -417.35480654775603    1.65073e-10   5.30521e-02 DIIS
   @DF-RHF iter 407:  -417.35480654783521   -7.91829e-11   5.30521e-02 DIIS
   @DF-RHF iter 408:  -417.35480654785016   -1.49498e-11   5.30521e-02 DIIS
   @DF-RHF iter 409:  -417.35480654789592   -4.57590e-11   5.30521e-02 DIIS
   @DF-RHF iter 410:  -417.35480654782140    7.45217e-11   5.30521e-02 DIIS
   @DF-RHF iter 411:  -417.35480654798067   -1.59275e-10   5.30521e-02 DIIS
   @DF-RHF iter 412:  -417.35480654791650    6.41762e-11   5.30521e-02 DIIS
   @DF-RHF iter 413:  -417.35480654770561    2.10889e-10   5.30521e-02 DIIS
   @DF-RHF iter 414:  -417.35480654795845   -2.52840e-10   5.30521e-02 DIIS
   @DF-RHF iter 415:  -417.35480654789217    6.62794e-11   5.30521e-02 DIIS
   @DF-RHF iter 416:  -417.35480654779201    1.00158e-10   5.30521e-02 DIIS
   @DF-RHF iter 417:  -417.35480654790950   -1.17495e-10   5.30521e-02 DIIS
   @DF-RHF iter 418:  -417.35480654782413    8.53788e-11   5.30521e-02 DIIS
   @DF-RHF iter 419:  -417.35480654788432   -6.01972e-11   5.30521e-02 DIIS
   @DF-RHF iter 420:  -417.35480654798124   -9.69180e-11   5.30521e-02 DIIS
   @DF-RHF iter 421:  -417.35480654779883    1.82411e-10   5.30521e-02 DIIS
   @DF-RHF iter 422:  -417.35480654786363   -6.48015e-11   5.30521e-02 DIIS
   @DF-RHF iter 423:  -417.35480654787153   -7.90124e-12   5.30521e-02 DIIS
   @DF-RHF iter 424:  -417.35480654789035   -1.88152e-11   5.30521e-02 DIIS
   @DF-RHF iter 425:  -417.35480654788171    8.64020e-12   5.30521e-02 DIIS
   @DF-RHF iter 426:  -417.35480654791854   -3.68345e-11   5.30521e-02 DIIS
   @DF-RHF iter 427:  -417.35480654789706    2.14868e-11   5.30521e-02 DIIS
   @DF-RHF iter 428:  -417.35480654779064    1.06411e-10   5.30521e-02 DIIS
   @DF-RHF iter 429:  -417.35480654782003   -2.93880e-11   5.30521e-02 DIIS
   @DF-RHF iter 430:  -417.35480654787716   -5.71276e-11   5.30521e-02 DIIS
   @DF-RHF iter 431:  -417.35480654793128   -5.41149e-11   5.30521e-02 DIIS
   @DF-RHF iter 432:  -417.35480654794480   -1.35287e-11   5.30521e-02 DIIS
   @DF-RHF iter 433:  -417.35480654783225    1.12550e-10   5.30521e-02 DIIS
   @DF-RHF iter 434:  -417.35480654791866   -8.64020e-11   5.30521e-02 DIIS
   @DF-RHF iter 435:  -417.35480654790501    1.36424e-11   5.30521e-02 DIIS
   @DF-RHF iter 436:  -417.35480654782873    7.62839e-11   5.30521e-02 DIIS
   @DF-RHF iter 437:  -417.35480654792832   -9.95897e-11   5.30521e-02 DIIS
   @DF-RHF iter 438:  -417.35480654789518    3.31397e-11   5.30521e-02 DIIS
   @DF-RHF iter 439:  -417.35480654790570   -1.05160e-11   5.30521e-02 DIIS
   @DF-RHF iter 440:  -417.35480654780974    9.59517e-11   5.30521e-02 DIIS
   @DF-RHF iter 441:  -417.35480654789399   -8.42419e-11   5.30521e-02 DIIS
   @DF-RHF iter 442:  -417.35480654793025   -3.62661e-11   5.30521e-02 DIIS
   @DF-RHF iter 443:  -417.35480654786403    6.62226e-11   5.30521e-02 DIIS
   @DF-RHF iter 444:  -417.35480654777172    9.23137e-11   5.30521e-02 DIIS
   @DF-RHF iter 445:  -417.35480654790064   -1.28921e-10   5.30521e-02 DIIS
   @DF-RHF iter 446:  -417.35480654795003   -4.93969e-11   5.30521e-02 DIIS
   @DF-RHF iter 447:  -417.35480654775222    1.97815e-10   5.30521e-02 DIIS
   @DF-RHF iter 448:  -417.35480654785260   -1.00385e-10   5.30521e-02 DIIS
   @DF-RHF iter 449:  -417.35480654784425    8.35598e-12   5.30521e-02 DIIS
   @DF-RHF iter 450:  -417.35480654785727   -1.30171e-11   5.30521e-02 DIIS
   @DF-RHF iter 451:  -417.35480654788006   -2.27942e-11   5.30521e-02 DIIS
   @DF-RHF iter 452:  -417.35480654777854    1.01522e-10   5.30521e-02 DIIS
   @DF-RHF iter 453:  -417.35480654785397   -7.54312e-11   5.30521e-02 DIIS
   @DF-RHF iter 454:  -417.35480654784777    6.19593e-12   5.30521e-02 DIIS
   @DF-RHF iter 455:  -417.35480654786079   -1.30171e-11   5.30521e-02 DIIS
   @DF-RHF iter 456:  -417.35480654794890   -8.81073e-11   5.30521e-02 DIIS
   @DF-RHF iter 457:  -417.35480654796089   -1.19940e-11   5.30521e-02 DIIS
   @DF-RHF iter 458:  -417.35480654782020    1.40687e-10   5.30521e-02 DIIS
   @DF-RHF iter 459:  -417.35480654782998   -9.77707e-12   5.30521e-02 DIIS
   @DF-RHF iter 460:  -417.35480654793548   -1.05501e-10   5.30521e-02 DIIS
   @DF-RHF iter 461:  -417.35480654795515   -1.96678e-11   5.30521e-02 DIIS
   @DF-RHF iter 462:  -417.35480654780179    1.53364e-10   5.30521e-02 DIIS
   @DF-RHF iter 463:  -417.35480654789592   -9.41327e-11   5.30521e-02 DIIS
   @DF-RHF iter 464:  -417.35480654797715   -8.12292e-11   5.30521e-02 DIIS
   @DF-RHF iter 465:  -417.35480654784965    1.27500e-10   5.30521e-02 DIIS
   @DF-RHF iter 466:  -417.35480654791178   -6.21299e-11   5.30521e-02 DIIS
   @DF-RHF iter 467:  -417.35480654782566    8.61178e-11   5.30521e-02 DIIS
   @DF-RHF iter 468:  -417.35480654785209   -2.64322e-11   5.30521e-02 DIIS
   @DF-RHF iter 469:  -417.35480654786932   -1.72236e-11   5.30521e-02 DIIS
   @DF-RHF iter 470:  -417.35480654783294    3.63798e-11   5.30521e-02 DIIS
   @DF-RHF iter 471:  -417.35480654791343   -8.04903e-11   5.30521e-02 DIIS
   @DF-RHF iter 472:  -417.35480654783748    7.59428e-11   5.30521e-02 DIIS
   @DF-RHF iter 473:  -417.35480654797442   -1.36936e-10   5.30521e-02 DIIS
   @DF-RHF iter 474:  -417.35480654784908    1.25340e-10   5.30521e-02 DIIS
   @DF-RHF iter 475:  -417.35480654774267    1.06411e-10   5.30521e-02 DIIS
   @DF-RHF iter 476:  -417.35480654786602   -1.23350e-10   5.30521e-02 DIIS
   @DF-RHF iter 477:  -417.35480654789296   -2.69438e-11   5.30521e-02 DIIS
   @DF-RHF iter 478:  -417.35480654793668   -4.37126e-11   5.30521e-02 DIIS
   @DF-RHF iter 479:  -417.35480654797459   -3.79146e-11   5.30521e-02 DIIS
   @DF-RHF iter 480:  -417.35480654780838    1.66210e-10   5.30521e-02 DIIS
   @DF-RHF iter 481:  -417.35480654806139   -2.53010e-10   5.30521e-02 DIIS
   @DF-RHF iter 482:  -417.35480654790450    1.56888e-10   5.30521e-02 DIIS
   @DF-RHF iter 483:  -417.35480654785766    4.68390e-11   5.30521e-02 DIIS
   @DF-RHF iter 484:  -417.35480654780838    4.92832e-11   5.30521e-02 DIIS
   @DF-RHF iter 485:  -417.35480654787057   -6.21867e-11   5.30521e-02 DIIS
   @DF-RHF iter 486:  -417.35480654789478   -2.42153e-11   5.30521e-02 DIIS
   @DF-RHF iter 487:  -417.35480654789848   -3.69482e-12   5.30521e-02 DIIS
   @DF-RHF iter 488:  -417.35480654793093   -3.24576e-11   5.30521e-02 DIIS
   @DF-RHF iter 489:  -417.35480654770623    2.24702e-10   5.30521e-02 DIIS
   @DF-RHF iter 490:  -417.35480654792536   -2.19131e-10   5.30521e-02 DIIS
   @DF-RHF iter 491:  -417.35480654791752    7.84439e-12   5.30521e-02 DIIS
   @DF-RHF iter 492:  -417.35480654791508    2.44427e-12   5.30521e-02 DIIS
   @DF-RHF iter 493:  -417.35480654779110    1.23975e-10   5.30521e-02 DIIS
   @DF-RHF iter 494:  -417.35480654778689    4.20641e-12   5.30521e-02 DIIS
   @DF-RHF iter 495:  -417.35480654785920   -7.23048e-11   5.30521e-02 DIIS
   @DF-RHF iter 496:  -417.35480654788120   -2.19984e-11   5.30521e-02 DIIS
   @DF-RHF iter 497:  -417.35480654783652    4.46789e-11   5.30521e-02 DIIS
   @DF-RHF iter 498:  -417.35480654775819    7.83302e-11   5.30521e-02 DIIS
   @DF-RHF iter 499:  -417.35480654790325   -1.45064e-10   5.30521e-02 DIIS
   @DF-RHF iter 500:  -417.35480654789302    1.02318e-11   5.30521e-02 DIIS

  ==> Post-Iterations <==

  Failed to converge.
Iterations did not converge.
Traceback (most recent call last):
  File "/home/mirna.damergi1/yes/envs/p4env/bin/psi4", line 269, in <module>
    exec(content)
  File "<string>", line 103, in <module>
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 440, in energy
    return driver_nbody.nbody_gufunc(energy, name, ptype='energy', **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 225, in nbody_gufunc
    component_results = compute_nbody_components(func, method_string, metadata)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 413, in compute_nbody_components
    ptype_dict[pair] = func(method_string, molecule=current_mol, **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 492, in energy
    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 128, in select_mp2
    return func(name, **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3082, in run_dfmp2
    ref_wfn = scf_helper(name, **kwargs)  # C1 certified
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
    e_scf = scf_wfn.compute_energy()

RuntimeError: 
Fatal Error: Iterations did not converge.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1532493090788/work/psi4/src/psi4/libpsi4util/process.cc on line: 112
The most recent 5 function calls were:



    Psi4 stopped on: Thursday, 25 October 2018 03:07PM
    Psi4 wall time for execution: 0:27:03.31

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.