-----------------------------------------------------------------------
          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, 08 November 2018 04:06PM

    Process ID: 26715
    Host:       g11
    PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4
    Memory:     500.0 MiB
    Threads:    4
    
  ==> Input File <==

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

molecule dimer {
0 1
 C1     0.000000    0.703980    1.219329
 H2     0.000000    1.251078    2.166931
 C3     0.000000   -0.703980    1.219329
 H4     0.000000   -1.251078    2.166931
 C5     0.000000    1.407959    0.000000
 H6     0.000000    2.502156   -0.000001
 C7     0.000000   -1.407959    0.000000
 H8     0.000000   -2.502156   -0.000001
 C9     0.000000    0.703979   -1.219329
 H10    0.000000    1.251078   -2.166930
 C11    0.000000   -0.703979   -1.219329
 H12    0.000000   -1.251078   -2.166930
--
-1 1
 i   C11   R   C1   A   C7   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, 5.0, 0.1):   ##  automatically assign the variable; the endpoint will not be performed
	Rvals.append(round(j,2))  ##  decimal is 2



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

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

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

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

}


set guess sad
set scf_type df 
set maxiter 500
set 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 x in Rvals:                               ## x is the distance between the ion and the center
   dimer.R = math.sqrt(x**2+ 1.4**2 )         ## 1.4 is the center on the ring to the carbon
   ang= math.atan(x/1.4)                      ## Return the arc tangent in radians
   dimer.A = math.degrees(ang)                ## Convert angle x from radians to degrees

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


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

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



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

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

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

Molecule: Setting geometry variable R to 2.441311
Molecule: Setting geometry variable A to 55.007980


   ===> 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 g11
*** at Thu Nov  8 16:06:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02819  C =      0.02819 [cm^-1]
  Rotational constants: A =   2798.54887  B =    845.22866  C =    845.22625 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.3376783187E-07.
  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:   352.77508559970198    3.52775e+02   1.57198e-01 
   @DF-RHF iter   1:   -59.04579624994098   -4.11821e+02   7.01773e-02 
   @DF-RHF iter   2:  -256.44783380784168   -1.97402e+02   5.05446e-02 DIIS
   @DF-RHF iter   3:  -294.10255639899503   -3.76547e+01   1.38514e-02 DIIS
   @DF-RHF iter   4:  -296.68575381361177   -2.58320e+00   1.48616e-03 DIIS
   @DF-RHF iter   5:  -296.74009613673491   -5.43423e-02   5.46048e-04 DIIS
   @DF-RHF iter   6:  -296.74345218845519   -3.35605e-03   1.14704e-04 DIIS
   @DF-RHF iter   7:  -296.74357278448429   -1.20596e-04   5.20186e-05 DIIS
   @DF-RHF iter   8:  -296.74360079947655   -2.80150e-05   9.81935e-06 DIIS
   @DF-RHF iter   9:  -296.74360285728403   -2.05781e-06   1.04187e-06 DIIS
   @DF-RHF iter  10:  -296.74360296544688   -1.08163e-07   2.49165e-07 DIIS
   @DF-RHF iter  11:  -296.74360297086776   -5.42087e-09   4.30118e-08 DIIS
   @DF-RHF iter  12:  -296.74360297099992   -1.32161e-10   1.19718e-08 DIIS
   @DF-RHF iter  13:  -296.74360297100259   -2.67164e-12   3.04656e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464726     2A     -5.312908     3A     -5.312908  
       4A     -5.312901     5A     -2.006801     6A     -2.006801  
       7A     -2.006796     8A     -2.006796     9A     -2.006795  
      10A     -0.607721    11A     -0.126089    12A     -0.126089  
      13A     -0.126066  

    Virtual:                                                              

      14A      0.155910    15A      0.170156    16A      0.170157  
      17A      0.171404    18A      0.198658    19A      0.198658  
      20A      0.209811    21A      0.209811    22A      0.241685  
      23A      0.247916    24A      0.310242    25A      0.310242  
      26A      0.312922    27A      0.341652    28A      0.341654  
      29A      0.349646    30A      0.353022    31A      0.357164  
      32A      0.357168    33A      0.361760    34A      0.363357  
      35A      0.363357    36A      0.390100    37A      0.390101  
      38A      0.392906    39A      0.392907    40A      0.405969  
      41A      0.405969    42A      0.413007    43A      0.433446  
      44A      0.433447    45A      0.443958    46A      0.449191  
      47A      0.481788    48A      0.483536    49A      0.483536  
      50A      0.490688    51A      0.518684    52A      0.518691  
      53A      0.533210    54A      0.533210    55A      0.554038  
      56A      0.559949    57A      0.559972    58A      0.561555  
      59A      0.563750    60A      0.574808    61A      0.574808  
      62A      0.586667    63A      0.593024    64A      0.620310  
      65A      0.620312    66A      0.623082    67A      0.623083  
      68A      0.626919    69A      0.642154    70A      0.669552  
      71A      0.669552    72A      0.674741    73A      0.676781  
      74A      0.676785    75A      0.692762    76A      0.692764  
      77A      0.693050    78A      0.693050    79A      0.693642  
      80A      0.693643    81A      0.732971    82A      0.734185  
      83A      0.734188    84A      0.749791    85A      0.752914  
      86A      0.752914    87A      0.773407    88A      0.773407  
      89A      0.791751    90A      0.804658    91A      0.847221  
      92A      0.852329    93A      0.853236    94A      0.853239  
      95A      0.884666    96A      0.884667    97A      0.885105  
      98A      0.887739    99A      0.907998   100A      0.908005  
     101A      0.912627   102A      0.925784   103A      0.934433  
     104A      0.934438   105A      0.949861   106A      0.949861  
     107A      0.969728   108A      0.969729   109A      0.982995  
     110A      0.983005   111A      0.993262   112A      1.042690  
     113A      1.042690   114A      1.120945   115A      1.190166  
     116A      1.192103   117A      1.193931   118A      1.194009  
     119A      1.227366   120A      1.227368   121A      1.245881  
     122A      1.245890   123A      1.256505   124A      1.290037  
     125A      1.296092   126A      1.329309   127A      1.347527  
     128A      1.353105   129A      1.353116   130A      1.422945  
     131A      1.422966   132A      1.445836   133A      1.445836  
     134A      1.453213   135A      1.457283   136A      1.495538  
     137A      1.495541   138A      1.530660   139A      1.533224  
     140A      1.538484   141A      1.538490   142A      1.569315  
     143A      1.569320   144A      1.610747   145A      1.613857  
     146A      1.613899   147A      1.627522   148A      1.655433  
     149A      1.655500   150A      1.658386   151A      1.666826  
     152A      1.666869   153A      1.687041   154A      1.701783  
     155A      1.701784   156A      1.702449   157A      1.767822  
     158A      1.767830   159A      1.778120   160A      1.784343  
     161A      1.784349   162A      1.824250   163A      1.824253  
     164A      1.852941   165A      1.853060   166A      1.857355  
     167A      1.863560   168A      1.863612   169A      1.887179  
     170A      1.905823   171A      1.905841   172A      2.016305  
     173A      2.026374   174A      2.040601   175A      2.040609  
     176A      2.079285   177A      2.079286   178A      2.080602  
     179A      2.128663   180A      2.128678   181A      2.172479  
     182A      2.233852   183A      2.233857   184A      2.237070  
     185A      2.269649   186A      2.286029   187A      2.286044  
     188A      2.318841   189A      2.318851   190A      2.336897  
     191A      2.380751   192A      2.388468   193A      2.388476  
     194A      2.415439   195A      2.415445   196A      2.481090  
     197A      2.494251   198A      2.522980   199A      2.524396  
     200A      2.526315   201A      2.544655   202A      2.544656  
     203A      2.675345   204A      2.675357   205A      2.772233  
     206A      2.772235   207A      2.852457   208A      2.945494  
     209A      2.988210   210A      2.988210   211A      2.992441  
     212A      2.992442   213A      3.455360   214A      3.512985  
     215A      3.597942   216A      3.644472   217A      3.680070  
     218A      3.755292   219A      3.757876   220A      3.757886  
     221A      3.797129   222A      3.802973   223A      3.803032  
     224A      3.821328   225A      3.821336   226A      3.901407  
     227A      3.901407   228A      3.923105   229A      3.932816  
     230A      3.932824   231A      3.957533   232A      3.966357  
     233A      3.966362   234A      4.068857   235A      4.073775  
     236A      4.130709   237A      4.130725   238A      4.138171  
     239A      4.138173   240A      4.231362   241A      4.252453  
     242A      4.252455   243A      4.316393   244A      4.316395  
     245A      4.323335   246A      4.323341   247A      4.335335  
     248A      4.339796   249A      4.339799   250A      4.358775  
     251A      4.363226   252A      4.414398   253A      4.414402  
     254A      4.426228   255A      4.426228   256A      4.458265  
     257A      4.477029   258A      4.477068   259A      4.490365  
     260A      4.497004   261A      4.565334   262A      4.565347  
     263A      4.566354   264A      4.566367   265A      4.576019  
     266A      4.652056   267A      4.676429   268A      4.676439  
     269A      4.694069   270A      4.740239   271A      4.778850  
     272A      4.778851   273A      4.832151   274A      4.832151  
     275A      4.877618   276A      4.889783   277A      4.890455  
     278A      4.897386   279A      4.897389   280A      4.915883  
     281A      4.915978   282A      4.917085   283A      4.925849  
     284A      4.962605   285A      4.962607   286A      4.984246  
     287A      4.984251   288A      4.990216   289A      4.997903  
     290A      4.997904   291A      5.011360   292A      5.055485  
     293A      5.055493   294A      5.078307   295A      5.097606  
     296A      5.097607   297A      5.130592   298A      5.130595  
     299A      5.172496   300A      5.174996   301A      5.174998  
     302A      5.220851   303A      5.223819   304A      5.223848  
     305A      5.268244   306A      5.268245   307A      5.295570  
     308A      5.323872   309A      5.323883   310A      5.395403  
     311A      5.395407   312A      5.441657   313A      5.507879  
     314A      5.556868   315A      5.556913   316A      5.562405  
     317A      5.645247   318A      5.645323   319A      5.701365  
     320A      5.704177   321A      5.704178   322A      5.710678  
     323A      5.710698   324A      5.765761   325A      5.784056  
     326A      5.784066   327A      5.925257   328A      5.980247  
     329A      5.983849   330A      6.084225   331A      6.084228  
     332A      6.116897   333A      6.166320   334A      6.166351  
     335A      6.203491   336A      6.203497   337A      6.221619  
     338A      6.316668   339A      6.316673   340A      6.329866  
     341A      6.531935   342A      6.577036   343A      6.590294  
     344A      6.638102   345A      6.638108   346A      6.695305  
     347A      6.695312   348A      7.282823   349A      7.282833  
     350A      7.311920   351A      7.311921   352A      7.329177  
     353A      7.352488   354A      7.513381   355A      7.513383  
     356A      7.787839   357A      7.903521   358A      7.903529  
     359A      7.942532   360A      7.976398   361A      8.127551  
     362A      8.127557   363A      8.230187   364A      8.230190  
     365A      8.578837   366A      8.606329   367A     11.061767  
     368A     11.192619   369A     11.192621   370A     11.206691  
     371A     11.206694   372A     11.814871   373A     35.861782  
     374A     35.861787   375A     36.151875   376A     44.290509  
     377A     66.959444   378A     67.075380   379A     67.075386  
     380A     67.165975   381A     67.165977   382A     67.989801  
     383A    119.089607  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360297100259

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6404105007446788
    Two-Electron Energy =                 227.8968075297421194
    Total Energy =                       -296.7436029710025878



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -94.4863      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:    98.2633      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     3.7770      Y:     0.0075      Z:     0.0130     Total:     3.7771

  Dipole Moment: [D]
     X:     9.6002      Y:     0.0191      Z:     0.0331     Total:     9.6003


*** tstop() called on g11 at Thu Nov  8 16:06:45 2018
Module time:
	user time   =      65.45 seconds =       1.09 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =      65.45 seconds =       1.09 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:06:45 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436029710025878 [Eh]
	 Singles Energy            =      -0.0000000000000304 [Eh]
	 Same-Spin Energy          =      -0.2156997470917120 [Eh]
	 Opposite-Spin Energy      =      -0.3931971107283260 [Eh]
	 Correlation Energy        =      -0.6088968578200684 [Eh]
	 Total Energy              =    -297.3524998288226584 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0718999156972373 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4718365328739911 [Eh]
	 SCS Correlation Energy    =      -0.5437364485712589 [Eh]
	 SCS Total Energy          =    -297.2873394195738683 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:06:49 2018
Module time:
	user time   =      13.16 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =      78.61 seconds =       1.31 minutes
	system time =       1.14 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.35249982882266)

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


*** tstart() called on g11
*** at Thu Nov  8 16:06:49 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02819  C =      0.02819 [cm^-1]
  Rotational constants: A =   2798.54887  B =    845.22866  C =    845.22625 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.3376783187E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.23178008219116   -2.35232e+02   2.78581e-02 
   @DF-RHF iter   1:  -230.69242593012390    4.53935e+00   1.70428e-03 
   @DF-RHF iter   2:  -230.77307557485545   -8.06496e-02   4.66976e-04 DIIS
   @DF-RHF iter   3:  -230.77895613537419   -5.88056e-03   1.66860e-04 DIIS
   @DF-RHF iter   4:  -230.77981438861562   -8.58253e-04   5.15459e-05 DIIS
   @DF-RHF iter   5:  -230.77990421378618   -8.98252e-05   1.20451e-05 DIIS
   @DF-RHF iter   6:  -230.77991389138896   -9.67760e-06   3.36681e-06 DIIS
   @DF-RHF iter   7:  -230.77991468371260   -7.92324e-07   6.36967e-07 DIIS
   @DF-RHF iter   8:  -230.77991470948254   -2.57699e-08   1.91001e-07 DIIS
   @DF-RHF iter   9:  -230.77991471112193   -1.63939e-09   5.24671e-08 DIIS
   @DF-RHF iter  10:  -230.77991471124733   -1.25397e-10   1.71554e-08 DIIS
   @DF-RHF iter  11:  -230.77991471125509   -7.75913e-12   3.27576e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241186     2A    -11.240650     3A    -11.240649  
       4A    -11.239489     5A    -11.239489     6A    -11.238919  
       7A     -1.141188     8A     -1.008808     9A     -1.008808  
      10A     -0.819515    11A     -0.819515    12A     -0.702166  
      13A     -0.642561    14A     -0.613737    15A     -0.584120  
      16A     -0.584119    17A     -0.496144    18A     -0.493290  
      19A     -0.493290    20A     -0.334741    21A     -0.334741  

    Virtual:                                                              

      22A      0.039906    23A      0.052934    24A      0.052934  
      25A      0.074540    26A      0.105207    27A      0.105207  
      28A      0.108774    29A      0.108774    30A      0.112001  
      31A      0.112001    32A      0.131364    33A      0.136097  
      34A      0.150748    35A      0.191910    36A      0.191910  
      37A      0.203085    38A      0.212547    39A      0.213371  
      40A      0.213371    41A      0.234699    42A      0.234700  
      43A      0.244913    44A      0.244915    45A      0.262950  
      46A      0.262951    47A      0.276061    48A      0.279494  
      49A      0.285118    50A      0.285118    51A      0.296182  
      52A      0.302196    53A      0.329559    54A      0.329560  
      55A      0.336510    56A      0.337891    57A      0.337893  
      58A      0.346278    59A      0.346279    60A      0.380259  
      61A      0.380260    62A      0.388152    63A      0.388212  
      64A      0.388402    65A      0.397984    66A      0.399524  
      67A      0.410023    68A      0.431266    69A      0.431266  
      70A      0.434087    71A      0.437462    72A      0.456502  
      73A      0.456506    74A      0.468100    75A      0.471354  
      76A      0.471354    77A      0.482745    78A      0.482746  
      79A      0.499786    80A      0.506678    81A      0.506678  
      82A      0.519320    83A      0.539058    84A      0.539771  
      85A      0.542408    86A      0.542441    87A      0.560457  
      88A      0.560457    89A      0.571376    90A      0.576448  
      91A      0.576453    92A      0.594121    93A      0.594123  
      94A      0.606956    95A      0.606956    96A      0.617486  
      97A      0.617486    98A      0.633699    99A      0.633701  
     100A      0.651188   101A      0.676489   102A      0.676490  
     103A      0.676950   104A      0.694343   105A      0.696565  
     106A      0.751500   107A      0.792734   108A      0.792736  
     109A      0.801155   110A      0.805077   111A      0.806211  
     112A      0.812857   113A      0.812865   114A      0.814397  
     115A      0.816515   116A      0.816518   117A      0.841655  
     118A      0.841656   119A      0.861709   120A      0.861724  
     121A      0.870483   122A      0.883644   123A      0.883645  
     124A      0.884935   125A      0.898718   126A      0.898720  
     127A      0.910469   128A      0.914125   129A      0.914131  
     130A      0.964434   131A      0.969475   132A      0.969489  
     133A      0.970854   134A      0.970996   135A      0.977544  
     136A      1.044250   137A      1.044257   138A      1.064733  
     139A      1.083203   140A      1.105610   141A      1.122562  
     142A      1.124506   143A      1.124508   144A      1.147270  
     145A      1.147282   146A      1.186349   147A      1.267994  
     148A      1.280064   149A      1.281750   150A      1.281769  
     151A      1.336669   152A      1.336681   153A      1.343539  
     154A      1.381276   155A      1.381278   156A      1.423996  
     157A      1.424002   158A      1.435909   159A      1.435909  
     160A      1.488635   161A      1.535784   162A      1.535846  
     163A      1.564223   164A      1.576140   165A      1.601194  
     166A      1.601195   167A      1.619921   168A      1.619922  
     169A      1.643304   170A      1.663571   171A      1.663573  
     172A      1.673684   173A      1.673685   174A      1.704842  
     175A      1.746593   176A      1.746597   177A      1.809354  
     178A      1.811686   179A      1.811687   180A      1.876719  
     181A      1.890830   182A      1.953852   183A      1.953859  
     184A      1.978336   185A      1.978351   186A      1.991340  
     187A      2.013709   188A      2.013725   189A      2.052910  
     190A      2.053547   191A      2.053569   192A      2.093746  
     193A      2.101050   194A      2.127419   195A      2.155420  
     196A      2.172586   197A      2.172594   198A      2.183201  
     199A      2.183264   200A      2.218809   201A      2.282684  
     202A      2.282698   203A      2.333937   204A      2.350882  
     205A      2.350913   206A      2.370372   207A      2.370385  
     208A      2.398514   209A      2.455022   210A      2.471976  
     211A      2.471990   212A      2.507523   213A      2.544178  
     214A      2.544188   215A      2.562444   216A      2.587776  
     217A      2.587817   218A      2.685975   219A      2.701535  
     220A      2.701541   221A      2.715421   222A      2.781084  
     223A      2.781104   224A      2.813363   225A      2.813438  
     226A      2.819586   227A      2.932159   228A      2.932160  
     229A      2.962282   230A      3.046246   231A      3.046257  
     232A      3.107101   233A      3.107102   234A      3.124376  
     235A      3.154884   236A      3.168666   237A      3.168699  
     238A      3.240946   239A      3.254782   240A      3.254787  
     241A      3.271543   242A      3.271544   243A      3.347419  
     244A      3.386124   245A      3.461243   246A      3.480192  
     247A      3.480613   248A      3.480619   249A      3.483726  
     250A      3.483729   251A      3.488121   252A      3.488131  
     253A      3.535691   254A      3.577480   255A      3.577483  
     256A      3.639677   257A      3.639681   258A      3.684643  
     259A      3.684651   260A      3.690962   261A      3.712651  
     262A      3.731074   263A      3.731074   264A      3.748990  
     265A      3.752265   266A      3.766491   267A      3.766501  
     268A      3.784300   269A      3.784307   270A      3.836295  
     271A      3.836304   272A      3.872260   273A      3.878877  
     274A      3.878927   275A      3.925798   276A      3.925812  
     277A      3.935416   278A      3.954731   279A      3.956490  
     280A      3.976693   281A      4.028377   282A      4.051190  
     283A      4.051224   284A      4.054927   285A      4.078916  
     286A      4.123822   287A      4.123823   288A      4.146188  
     289A      4.151540   290A      4.187530   291A      4.187540  
     292A      4.199100   293A      4.199116   294A      4.256963  
     295A      4.256966   296A      4.307285   297A      4.345425  
     298A      4.345426   299A      4.422391   300A      4.422409  
     301A      4.485315   302A      4.485319   303A      4.532396  
     304A      4.547827   305A      4.554321   306A      4.583151  
     307A      4.583152   308A      4.592556   309A      4.616047  
     310A      4.616048   311A      4.621246   312A      4.621248  
     313A      4.707428   314A      4.713548   315A      4.713579  
     316A      4.713595   317A      4.720074   318A      4.720083  
     319A      4.828229   320A      4.828231   321A      4.939755  
     322A      5.048358   323A      5.048381   324A      5.051480  
     325A      5.059225   326A      5.103140   327A      5.103147  
     328A      5.149566   329A      5.199221   330A      5.199237  
     331A      5.203045   332A      5.227618   333A      5.227623  
     334A      5.300666   335A      5.328851   336A      5.328853  
     337A      5.348017   338A      5.561540   339A      5.561541  
     340A      5.578514   341A      5.578517   342A      5.743888  
     343A      5.743891   344A      5.750164   345A      5.753501  
     346A      5.877744   347A      5.989929   348A      5.989931  
     349A      6.077120   350A      6.155590   351A      6.155591  
     352A      6.220075   353A      6.497085   354A      6.497086  
     355A      6.684840   356A      7.201055   357A     10.258127  
     358A     10.316459   359A     10.347699   360A     10.372980  
     361A     10.372987   362A     10.437874   363A     10.437889  
     364A     10.719293   365A     10.719301   366A     11.049716  
     367A     12.883801   368A     12.883833   369A     12.973978  
     370A     13.056161   371A     13.056163   372A     17.588577  
     373A     24.211552   374A     24.326257   375A     24.326262  
     376A     24.408288   377A     24.408290   378A     25.186050  
     379A     84.580664   380A     84.580670   381A     84.892126  
     382A     88.911336   383A    289.505943  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.77991471125509

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7163049307165466
    Two-Electron Energy =                 277.3410277114286941
    Total Energy =                       -230.7799147112551168



Properties 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:    -0.0242      Y:     0.0000      Z:     0.0001

  Dipole Moment: [e a0]
     X:    -0.0242      Y:     0.0000      Z:     0.0001     Total:     0.0242

  Dipole Moment: [D]
     X:    -0.0616      Y:     0.0001      Z:     0.0002     Total:     0.0616


*** tstop() called on g11 at Thu Nov  8 16:07:10 2018
Module time:
	user time   =      67.16 seconds =       1.12 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =     145.81 seconds =       2.43 minutes
	system time =       1.79 seconds =       0.03 minutes
	total time  =         45 seconds =       0.75 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:07:10 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7799147112550884 [Eh]
	 Singles Energy            =      -0.0000000000000272 [Eh]
	 Same-Spin Energy          =      -0.2505783294659054 [Eh]
	 Opposite-Spin Energy      =      -0.8174885613645082 [Eh]
	 Correlation Energy        =      -1.0680668908304407 [Eh]
	 Total Energy              =    -231.8479816020855253 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0835261098219685 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9809862736374098 [Eh]
	 SCS Correlation Energy    =      -1.0645123834594052 [Eh]
	 SCS Total Energy          =    -231.8444270947144901 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:07:15 2018
Module time:
	user time   =      14.86 seconds =       0.25 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     160.67 seconds =       2.68 minutes
	system time =       2.35 seconds =       0.04 minutes
	total time  =         50 seconds =       0.83 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84798160208553)

   ==> 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 g11
*** at Thu Nov  8 16:07:15 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02819  C =      0.02819 [cm^-1]
  Rotational constants: A =   2798.54887  B =    845.22866  C =    845.22625 [MHz]
  Nuclear repulsion =  421.093619359444745

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.3376783187E-07.
  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:    95.60109161056265    9.56011e+01   1.55038e-01 
   @DF-RHF iter   1:  -313.21841612651326   -4.08820e+02   6.24365e-02 
   @DF-RHF iter   2:  -172.74455784182766    1.40474e+02   9.23048e-02 DIIS
   @DF-RHF iter   3:  -416.30485989347994   -2.43560e+02   9.46819e-02 DIIS
   @DF-RHF iter   4:  -495.22246542177658   -7.89176e+01   5.19134e-02 DIIS
   @DF-RHF iter   5:  -522.65467954874930   -2.74322e+01   1.87495e-02 DIIS
   @DF-RHF iter   6:  -526.36643728842239   -3.71176e+00   6.60504e-03 DIIS
   @DF-RHF iter   7:  -527.10379829486135   -7.37361e-01   1.27120e-03 DIIS
   @DF-RHF iter   8:  -527.13243660766830   -2.86383e-02   3.95584e-04 DIIS
   @DF-RHF iter   9:  -527.13518506027890   -2.74845e-03   1.39242e-04 DIIS
   @DF-RHF iter  10:  -527.13553941263274   -3.54352e-04   5.05139e-05 DIIS
   @DF-RHF iter  11:  -527.13563068462781   -9.12720e-05   1.46838e-05 DIIS
   @DF-RHF iter  12:  -527.13564135221543   -1.06676e-05   7.65143e-06 DIIS
   @DF-RHF iter  13:  -527.13564409782452   -2.74561e-06   2.23785e-06 DIIS
   @DF-RHF iter  14:  -527.13564470752601   -6.09701e-07   7.39160e-07 DIIS
   @DF-RHF iter  15:  -527.13564479310230   -8.55763e-08   3.35136e-07 DIIS
   @DF-RHF iter  16:  -527.13564481217975   -1.90774e-08   1.51853e-07 DIIS
   @DF-RHF iter  17:  -527.13564481702315   -4.84340e-09   7.80536e-08 DIIS
   @DF-RHF iter  18:  -527.13564481888898   -1.86583e-09   4.46873e-08 DIIS
   @DF-RHF iter  19:  -527.13564481930496   -4.15980e-10   2.81044e-08 DIIS
   @DF-RHF iter  20:  -527.13564481960884   -3.03885e-10   1.22791e-08 DIIS
   @DF-RHF iter  21:  -527.13564481965977   -5.09317e-11   5.24327e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.117301     2A    -11.116617     3A    -11.116427  
       4A    -11.115529     5A    -11.115339     6A    -11.114634  
       7A     -7.462114     8A     -5.313327     9A     -5.308792  
      10A     -5.308791    11A     -2.008924    12A     -2.008316  
      13A     -2.008314    14A     -2.002832    15A     -2.002832  
      16A     -1.051227    17A     -0.898711    18A     -0.898708  
      19A     -0.701273    20A     -0.701273    21A     -0.667627  
      22A     -0.577192    23A     -0.521007    24A     -0.493784  
      25A     -0.471288    26A     -0.471285    27A     -0.374351  
      28A     -0.374350    29A     -0.359632    30A     -0.280558  
      31A     -0.280557    32A     -0.059155    33A     -0.059136  
      34A     -0.029166  

    Virtual:                                                              

      35A      0.165646    36A      0.166627    37A      0.166628  
      38A      0.183070    39A      0.203216    40A      0.203217  
      41A      0.208924    42A      0.208925    43A      0.223569  
      44A      0.223571    45A      0.233708    46A      0.267113  
      47A      0.309534    48A      0.311746    49A      0.311746  
      50A      0.319930    51A      0.344204    52A      0.344204  
      53A      0.359268    54A      0.365677    55A      0.365679  
      56A      0.376445    57A      0.376445    58A      0.391956  
      59A      0.394411    60A      0.394413    61A      0.400410  
      62A      0.402460    63A      0.402461    64A      0.413005  
      65A      0.434617    66A      0.434618    67A      0.446001  
      68A      0.446429    69A      0.446431    70A      0.453060  
      71A      0.453060    72A      0.497686    73A      0.507223  
      74A      0.507452    75A      0.507461    76A      0.519390  
      77A      0.520402    78A      0.535331    79A      0.536039  
      80A      0.536039    81A      0.550988    82A      0.552648  
      83A      0.552648    84A      0.578808    85A      0.579255  
      86A      0.579258    87A      0.588925    88A      0.588926  
      89A      0.601085    90A      0.601086    91A      0.616247  
      92A      0.637705    93A      0.638121    94A      0.638122  
      95A      0.654488    96A      0.666626    97A      0.675456  
      98A      0.675457    99A      0.683846   100A      0.683846  
     101A      0.694224   102A      0.705811   103A      0.705812  
     104A      0.706996   105A      0.706996   106A      0.712436  
     107A      0.712437   108A      0.731881   109A      0.731881  
     110A      0.768958   111A      0.769724   112A      0.769726  
     113A      0.787001   114A      0.798341   115A      0.814952  
     116A      0.837015   117A      0.837015   118A      0.846666  
     119A      0.846674   120A      0.878754   121A      0.913111  
     122A      0.919293   123A      0.919766   124A      0.922420  
     125A      0.922432   126A      0.927434   127A      0.927439  
     128A      0.949545   129A      0.955104   130A      0.955104  
     131A      0.964673   132A      0.964676   133A      1.000909  
     134A      1.007180   135A      1.007182   136A      1.020623  
     137A      1.020627   138A      1.029640   139A      1.032985  
     140A      1.033680   141A      1.033828   142A      1.061869  
     143A      1.061968   144A      1.069678   145A      1.125639  
     146A      1.126073   147A      1.126672   148A      1.179256  
     149A      1.181413   150A      1.201808   151A      1.217613  
     152A      1.217620   153A      1.223405   154A      1.236894  
     155A      1.236897   156A      1.281842   157A      1.281853  
     158A      1.297481   159A      1.343101   160A      1.395516  
     161A      1.413868   162A      1.413874   163A      1.441123  
     164A      1.441129   165A      1.503073   166A      1.505585  
     167A      1.534354   168A      1.534408   169A      1.553322  
     170A      1.553324   171A      1.562236   172A      1.562239  
     173A      1.568132   174A      1.605110   175A      1.605127  
     176A      1.644745   177A      1.644787   178A      1.666329  
     179A      1.681418   180A      1.684743   181A      1.726540  
     182A      1.726578   183A      1.730956   184A      1.750800  
     185A      1.750805   186A      1.811837   187A      1.811837  
     188A      1.820969   189A      1.820974   190A      1.824388  
     191A      1.881360   192A      1.881361   193A      1.926868  
     194A      1.982372   195A      1.998077   196A      2.007661  
     197A      2.007664   198A      2.012283   199A      2.047336  
     200A      2.047337   201A      2.083673   202A      2.083674  
     203A      2.148920   204A      2.163492   205A      2.163493  
     206A      2.171350   207A      2.171356   208A      2.210653  
     209A      2.244239   210A      2.263320   211A      2.263341  
     212A      2.289033   213A      2.289034   214A      2.329302  
     215A      2.329310   216A      2.334420   217A      2.339179  
     218A      2.396445   219A      2.396470   220A      2.439838  
     221A      2.454554   222A      2.454564   223A      2.494789  
     224A      2.494797   225A      2.567747   226A      2.617761  
     227A      2.617762   228A      2.631045   229A      2.766794  
     230A      2.798197   231A      2.798210   232A      2.798700  
     233A      2.849941   234A      2.849966   235A      2.904785  
     236A      2.979701   237A      2.979703   238A      3.071217  
     239A      3.149427   240A      3.149431   241A      3.179606  
     242A      3.195982   243A      3.195991   244A      3.251877  
     245A      3.259772   246A      3.259774   247A      3.309530  
     248A      3.328567   249A      3.328588   250A      3.371040  
     251A      3.371043   252A      3.408250   253A      3.463048  
     254A      3.566293   255A      3.566302   256A      3.572281  
     257A      3.573377   258A      3.590951   259A      3.590952  
     260A      3.597700   261A      3.601733   262A      3.601736  
     263A      3.673209   264A      3.673210   265A      3.734591  
     266A      3.734726   267A      3.750902   268A      3.758169  
     269A      3.758195   270A      3.768072   271A      3.768074  
     272A      3.807427   273A      3.833476   274A      3.835473  
     275A      3.847155   276A      3.847157   277A      3.864958  
     278A      3.879365   279A      3.879393   280A      3.880830  
     281A      3.883091   282A      3.896819   283A      3.896842  
     284A      3.953206   285A      3.953209   286A      3.980943  
     287A      3.980944   288A      4.046241   289A      4.075200  
     290A      4.076236   291A      4.082862   292A      4.082883  
     293A      4.131046   294A      4.148996   295A      4.161420  
     296A      4.175835   297A      4.206940   298A      4.236570  
     299A      4.236574   300A      4.246149   301A      4.246190  
     302A      4.254301   303A      4.277996   304A      4.278011  
     305A      4.284761   306A      4.316948   307A      4.316949  
     308A      4.328544   309A      4.328554   310A      4.379675  
     311A      4.379679   312A      4.461513   313A      4.469850  
     314A      4.469850   315A      4.559650   316A      4.559664  
     317A      4.600501   318A      4.600504   319A      4.651797  
     320A      4.663610   321A      4.671476   322A      4.702455  
     323A      4.702456   324A      4.713646   325A      4.736789  
     326A      4.736789   327A      4.738853   328A      4.738856  
     329A      4.821379   330A      4.841478   331A      4.841478  
     332A      4.842747   333A      4.842765   334A      4.951089  
     335A      4.951090   336A      5.057500   337A      5.122949  
     338A      5.170295   339A      5.170298   340A      5.182083  
     341A      5.220713   342A      5.220718   343A      5.265499  
     344A      5.308877   345A      5.308891   346A      5.321202  
     347A      5.348324   348A      5.348338   349A      5.390813  
     350A      5.445789   351A      5.445791   352A      5.467137  
     353A      5.621710   354A      5.681058   355A      5.681059  
     356A      5.697891   357A      5.697893   358A      5.864545  
     359A      5.864549   360A      5.864833   361A      5.877264  
     362A      5.994622   363A      6.108242   364A      6.108243  
     365A      6.196526   366A      6.273709   367A      6.273709  
     368A      6.334332   369A      6.616653   370A      6.616654  
     371A      6.799315   372A      7.320839   373A     24.332182  
     374A     24.447796   375A     24.447798   376A     24.530099  
     377A     24.530103   378A     25.308669   379A     35.868912  
     380A     35.868916   381A     36.154552   382A     44.296503  
     383A    119.098455  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.13564481965977

   => Energetics <=

    Nuclear Repulsion Energy =            421.0936193594447445
    One-Electron Energy =               -1677.6777942968237767
    Two-Electron Energy =                 729.4485301177192014
    Total Energy =                       -527.1356448196597739



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -94.4863      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:    98.3856      Y:     0.1933      Z:     0.3349

  Dipole Moment: [e a0]
     X:     3.8993      Y:     0.0053      Z:     0.0092     Total:     3.8993

  Dipole Moment: [D]
     X:     9.9111      Y:     0.0135      Z:     0.0234     Total:     9.9111


*** tstop() called on g11 at Thu Nov  8 16:07:40 2018
Module time:
	user time   =      89.17 seconds =       1.49 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =     249.87 seconds =       4.16 minutes
	system time =       3.39 seconds =       0.06 minutes
	total time  =         75 seconds =       1.25 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:07:40 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.1356448196597739 [Eh]
	 Singles Energy            =      -0.0000000000027622 [Eh]
	 Same-Spin Energy          =      -0.5107704570898811 [Eh]
	 Opposite-Spin Energy      =      -1.2620740349491280 [Eh]
	 Correlation Energy        =      -1.7728444920417714 [Eh]
	 Total Energy              =    -528.9084893117016009 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1702568190299604 [Eh]
	 SCS Opposite-Spin Energy  =      -1.5144888419389535 [Eh]
	 SCS Correlation Energy    =      -1.6847456609716760 [Eh]
	 SCS Total Energy          =    -528.8203904806314313 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:07:45 2018
Module time:
	user time   =      18.24 seconds =       0.30 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     268.12 seconds =       4.47 minutes
	system time =       4.06 seconds =       0.07 minutes
	total time  =         80 seconds =       1.33 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -528.90848931170160)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.200481430908        0.000000000000        0.000000000000
        2     -528.908489311702      183.227828727281      183.227828727281

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.0   183.227829
Molecule: Setting geometry variable R to 2.523886
Molecule: Setting geometry variable A to 56.309932


   ===> 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 g11
*** at Thu Nov  8 16:07:46 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02594  C =      0.02594 [cm^-1]
  Rotational constants: A =   2798.54588  B =    777.56514  C =    777.56333 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.4220045512E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76913943311433    3.52769e+02   1.55847e-01 
   @DF-RHF iter   1:   -58.46033564440759   -4.11229e+02   7.01447e-02 
   @DF-RHF iter   2:  -256.49755795614908   -1.98037e+02   5.01829e-02 DIIS
   @DF-RHF iter   3:  -294.19613230186280   -3.76986e+01   1.35229e-02 DIIS
   @DF-RHF iter   4:  -296.69058710327693   -2.49445e+00   1.43824e-03 DIIS
   @DF-RHF iter   5:  -296.74029542092626   -4.97083e-02   5.27506e-04 DIIS
   @DF-RHF iter   6:  -296.74344556987336   -3.15015e-03   1.15879e-04 DIIS
   @DF-RHF iter   7:  -296.74357006897577   -1.24499e-04   5.08852e-05 DIIS
   @DF-RHF iter   8:  -296.74359764532221   -2.75763e-05   9.71015e-06 DIIS
   @DF-RHF iter   9:  -296.74359971362708   -2.06830e-06   1.03805e-06 DIIS
   @DF-RHF iter  10:  -296.74359982174718   -1.08120e-07   2.58837e-07 DIIS
   @DF-RHF iter  11:  -296.74359982723263   -5.48545e-09   4.62542e-08 DIIS
   @DF-RHF iter  12:  -296.74359982738781   -1.55183e-10   1.72624e-08 DIIS
   @DF-RHF iter  13:  -296.74359982739878   -1.09708e-11   3.78551e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464718     2A     -5.312900     3A     -5.312900  
       4A     -5.312893     5A     -2.006793     6A     -2.006793  
       7A     -2.006789     8A     -2.006789     9A     -2.006787  
      10A     -0.607717    11A     -0.126086    12A     -0.126086  
      13A     -0.126062  

    Virtual:                                                              

      14A      0.157571    15A      0.169760    16A      0.171167  
      17A      0.171167    18A      0.196664    19A      0.196665  
      20A      0.209126    21A      0.209126    22A      0.241043  
      23A      0.245851    24A      0.308860    25A      0.308860  
      26A      0.312918    27A      0.341124    28A      0.341126  
      29A      0.348383    30A      0.351757    31A      0.354113  
      32A      0.354116    33A      0.360790    34A      0.362514  
      35A      0.362514    36A      0.389528    37A      0.389529  
      38A      0.392226    39A      0.392227    40A      0.407645  
      41A      0.407646    42A      0.412252    43A      0.431574  
      44A      0.431574    45A      0.443077    46A      0.448105  
      47A      0.477488    48A      0.482479    49A      0.482479  
      50A      0.489951    51A      0.515777    52A      0.515783  
      53A      0.530111    54A      0.530112    55A      0.552373  
      56A      0.557375    57A      0.559183    58A      0.559199  
      59A      0.560571    60A      0.570893    61A      0.570893  
      62A      0.586174    63A      0.592270    64A      0.619615  
      65A      0.619617    66A      0.622229    67A      0.622229  
      68A      0.626061    69A      0.641416    70A      0.667950  
      71A      0.667950    72A      0.673644    73A      0.673681  
      74A      0.674123    75A      0.691122    76A      0.691124  
      77A      0.692038    78A      0.692038    79A      0.693076  
      80A      0.693077    81A      0.731640    82A      0.733561  
      83A      0.733562    84A      0.749126    85A      0.751398  
      86A      0.751398    87A      0.771990    88A      0.771990  
      89A      0.786780    90A      0.803370    91A      0.845215  
      92A      0.846571    93A      0.854009    94A      0.854013  
      95A      0.881948    96A      0.881949    97A      0.883342  
      98A      0.887477    99A      0.900484   100A      0.900489  
     101A      0.913847   102A      0.916351   103A      0.930883  
     104A      0.930889   105A      0.948400   106A      0.948400  
     107A      0.962783   108A      0.962784   109A      0.973030  
     110A      0.973037   111A      0.990721   112A      1.043514  
     113A      1.043515   114A      1.119229   115A      1.189832  
     116A      1.192257   117A      1.197938   118A      1.197976  
     119A      1.220378   120A      1.220380   121A      1.248720  
     122A      1.249496   123A      1.249527   124A      1.289916  
     125A      1.297359   126A      1.328100   127A      1.337868  
     128A      1.351902   129A      1.351910   130A      1.415960  
     131A      1.415970   132A      1.443623   133A      1.443625  
     134A      1.446251   135A      1.463737   136A      1.485522  
     137A      1.485527   138A      1.506426   139A      1.528441  
     140A      1.555613   141A      1.555625   142A      1.558148  
     143A      1.558150   144A      1.592686   145A      1.617122  
     146A      1.617147   147A      1.622696   148A      1.636204  
     149A      1.645565   150A      1.645595   151A      1.652201  
     152A      1.652236   153A      1.673891   154A      1.699281  
     155A      1.699281   156A      1.707285   157A      1.763232  
     158A      1.765066   159A      1.765074   160A      1.776923  
     161A      1.776924   162A      1.810333   163A      1.810339  
     164A      1.834067   165A      1.842815   166A      1.842901  
     167A      1.853497   168A      1.853539   169A      1.884786  
     170A      1.900927   171A      1.900940   172A      2.016445  
     173A      2.022746   174A      2.038977   175A      2.038985  
     176A      2.072430   177A      2.072430   178A      2.076780  
     179A      2.128696   180A      2.128710   181A      2.169095  
     182A      2.214024   183A      2.214034   184A      2.234501  
     185A      2.267659   186A      2.301791   187A      2.301809  
     188A      2.316210   189A      2.316227   190A      2.340463  
     191A      2.371179   192A      2.371183   193A      2.377161  
     194A      2.379735   195A      2.379743   196A      2.450197  
     197A      2.480227   198A      2.496903   199A      2.496946  
     200A      2.516125   201A      2.547165   202A      2.547168  
     203A      2.645368   204A      2.645380   205A      2.770437  
     206A      2.770438   207A      2.833099   208A      2.943188  
     209A      2.986169   210A      2.986169   211A      2.990357  
     212A      2.990358   213A      3.452999   214A      3.513169  
     215A      3.612279   216A      3.643161   217A      3.676289  
     218A      3.750977   219A      3.755826   220A      3.755832  
     221A      3.790326   222A      3.798333   223A      3.798362  
     224A      3.805749   225A      3.805758   226A      3.894880  
     227A      3.902224   228A      3.912269   229A      3.912286  
     230A      3.924842   231A      3.924850   232A      3.952753  
     233A      3.952767   234A      4.048221   235A      4.066064  
     236A      4.101833   237A      4.101865   238A      4.138896  
     239A      4.138899   240A      4.227845   241A      4.241606  
     242A      4.241607   243A      4.309969   244A      4.309971  
     245A      4.317394   246A      4.317401   247A      4.333139  
     248A      4.334428   249A      4.334431   250A      4.351848  
     251A      4.362450   252A      4.389388   253A      4.389388  
     254A      4.422728   255A      4.422728   256A      4.455765  
     257A      4.462029   258A      4.462046   259A      4.482179  
     260A      4.495598   261A      4.552677   262A      4.554794  
     263A      4.554816   264A      4.567492   265A      4.567495  
     266A      4.644330   267A      4.677103   268A      4.677117  
     269A      4.696246   270A      4.737319   271A      4.776667  
     272A      4.776667   273A      4.829451   274A      4.829452  
     275A      4.874048   276A      4.881420   277A      4.881421  
     278A      4.881929   279A      4.887362   280A      4.905497  
     281A      4.912560   282A      4.912581   283A      4.916988  
     284A      4.957849   285A      4.957850   286A      4.977403  
     287A      4.978149   288A      4.978153   289A      4.995675  
     290A      4.995677   291A      5.007969   292A      5.050493  
     293A      5.050497   294A      5.075793   295A      5.094995  
     296A      5.094998   297A      5.128477   298A      5.128481  
     299A      5.169953   300A      5.173398   301A      5.173400  
     302A      5.215206   303A      5.217537   304A      5.217586  
     305A      5.262671   306A      5.262673   307A      5.291153  
     308A      5.299147   309A      5.299162   310A      5.386601  
     311A      5.386604   312A      5.438977   313A      5.478388  
     314A      5.504217   315A      5.547219   316A      5.547251  
     317A      5.585863   318A      5.585933   319A      5.683497  
     320A      5.685936   321A      5.685942   322A      5.689636  
     323A      5.689636   324A      5.751747   325A      5.751751  
     326A      5.773450   327A      5.879707   328A      5.953396  
     329A      5.981152   330A      6.081600   331A      6.081602  
     332A      6.113263   333A      6.147155   334A      6.147175  
     335A      6.200004   336A      6.200007   337A      6.219305  
     338A      6.311051   339A      6.311053   340A      6.327743  
     341A      6.518128   342A      6.573412   343A      6.588290  
     344A      6.614255   345A      6.614259   346A      6.687491  
     347A      6.687495   348A      7.271559   349A      7.271566  
     350A      7.308038   351A      7.308039   352A      7.328178  
     353A      7.340821   354A      7.508974   355A      7.508976  
     356A      7.780213   357A      7.899904   358A      7.899910  
     359A      7.936847   360A      7.973312   361A      8.125429  
     362A      8.125435   363A      8.227026   364A      8.227029  
     365A      8.573382   366A      8.603483   367A     11.055139  
     368A     11.182127   369A     11.182129   370A     11.197573  
     371A     11.197575   372A     11.809200   373A     35.838820  
     374A     35.838828   375A     36.098424   376A     44.259553  
     377A     66.952306   378A     67.059359   379A     67.059364  
     380A     67.150699   381A     67.150701   382A     67.984410  
     383A    119.081836  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359982739878

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6405730162196051
    Two-Electron Energy =                 227.8969731888207946
    Total Energy =                       -296.7435998273988389



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -99.2106      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   103.1770      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     3.9663      Y:     0.0075      Z:     0.0130     Total:     3.9664

  Dipole Moment: [D]
     X:    10.0814      Y:     0.0191      Z:     0.0331     Total:    10.0815


*** tstop() called on g11 at Thu Nov  8 16:08:06 2018
Module time:
	user time   =      66.45 seconds =       1.11 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =     335.28 seconds =       5.59 minutes
	system time =       4.62 seconds =       0.08 minutes
	total time  =        101 seconds =       1.68 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:08:06 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435998273987821 [Eh]
	 Singles Energy            =      -0.0000000000000582 [Eh]
	 Same-Spin Energy          =      -0.2153454753766931 [Eh]
	 Opposite-Spin Energy      =      -0.3918964655845263 [Eh]
	 Correlation Energy        =      -0.6072419409612777 [Eh]
	 Total Energy              =    -297.3508417683600555 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0717818251255644 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4702757587014316 [Eh]
	 SCS Correlation Energy    =      -0.5420575838270542 [Eh]
	 SCS Total Energy          =    -297.2856574112258272 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:08:10 2018
Module time:
	user time   =      13.18 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     348.46 seconds =       5.81 minutes
	system time =       5.08 seconds =       0.08 minutes
	total time  =        105 seconds =       1.75 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.35084176836006)

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


*** tstart() called on g11
*** at Thu Nov  8 16:08:10 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02594  C =      0.02594 [cm^-1]
  Rotational constants: A =   2798.54588  B =    777.56514  C =    777.56333 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.4220045512E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.23734382459546   -2.35237e+02   2.73327e-02 
   @DF-RHF iter   1:  -230.69297864635587    4.54437e+00   1.70469e-03 
   @DF-RHF iter   2:  -230.77370543938642   -8.07268e-02   4.67075e-04 DIIS
   @DF-RHF iter   3:  -230.77958713204998   -5.88169e-03   1.66758e-04 DIIS
   @DF-RHF iter   4:  -230.78044480299491   -8.57671e-04   5.15651e-05 DIIS
   @DF-RHF iter   5:  -230.78053455653171   -8.97535e-05   1.20498e-05 DIIS
   @DF-RHF iter   6:  -230.78054424412977   -9.68760e-06   3.36516e-06 DIIS
   @DF-RHF iter   7:  -230.78054503654531   -7.92416e-07   6.29546e-07 DIIS
   @DF-RHF iter   8:  -230.78054506223503   -2.56897e-08   1.77850e-07 DIIS
   @DF-RHF iter   9:  -230.78054506362898   -1.39394e-09   5.34350e-08 DIIS
   @DF-RHF iter  10:  -230.78054506375298   -1.24004e-10   1.58526e-08 DIIS
   @DF-RHF iter  11:  -230.78054506375867   -5.68434e-12   3.30897e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241286     2A    -11.240750     3A    -11.240749  
       4A    -11.239589     5A    -11.239589     6A    -11.239019  
       7A     -1.141247     8A     -1.008857     9A     -1.008857  
      10A     -0.819578    11A     -0.819578    12A     -0.702231  
      13A     -0.642624    14A     -0.613815    15A     -0.584172  
      16A     -0.584171    17A     -0.496377    18A     -0.493356  
      19A     -0.493356    20A     -0.334742    21A     -0.334741  

    Virtual:                                                              

      22A      0.040007    23A      0.053216    24A      0.053216  
      25A      0.074661    26A      0.105304    27A      0.105304  
      28A      0.107752    29A      0.107752    30A      0.112018  
      31A      0.112018    32A      0.130643    33A      0.136089  
      34A      0.151198    35A      0.191930    36A      0.191931  
      37A      0.200916    38A      0.212523    39A      0.214200  
      40A      0.214201    41A      0.233723    42A      0.233725  
      43A      0.244732    44A      0.244733    45A      0.260690  
      46A      0.260690    47A      0.276091    48A      0.278870  
      49A      0.285322    50A      0.285322    51A      0.296189  
      52A      0.300970    53A      0.329557    54A      0.329557  
      55A      0.337761    56A      0.337765    57A      0.338548  
      58A      0.344667    59A      0.344668    60A      0.378079  
      61A      0.378081    62A      0.386277    63A      0.386278  
      64A      0.388443    65A      0.397022    66A      0.399566  
      67A      0.410047    68A      0.430852    69A      0.430852  
      70A      0.434068    71A      0.437578    72A      0.455322  
      73A      0.455326    74A      0.466706    75A      0.470957  
      76A      0.470958    77A      0.482895    78A      0.482895  
      79A      0.487944    80A      0.506845    81A      0.506845  
      82A      0.519543    83A      0.535776    84A      0.539783  
      85A      0.540444    86A      0.540464    87A      0.560641  
      88A      0.560642    89A      0.573940    90A      0.575955  
      91A      0.575963    92A      0.593176    93A      0.593178  
      94A      0.607579    95A      0.607579    96A      0.617601  
      97A      0.617602    98A      0.633791    99A      0.633792  
     100A      0.651388   101A      0.676936   102A      0.680553  
     103A      0.680555   104A      0.694665   105A      0.696555  
     106A      0.742900   107A      0.789578   108A      0.789580  
     109A      0.801110   110A      0.805662   111A      0.806416  
     112A      0.808763   113A      0.808780   114A      0.812225  
     115A      0.819207   116A      0.819209   117A      0.840860  
     118A      0.840862   119A      0.850242   120A      0.850249  
     121A      0.869842   122A      0.882662   123A      0.882663  
     124A      0.885848   125A      0.899684   126A      0.899686  
     127A      0.910480   128A      0.913064   129A      0.913071  
     130A      0.963898   131A      0.964658   132A      0.965596  
     133A      0.966267   134A      0.966278   135A      0.973590  
     136A      1.046077   137A      1.046090   138A      1.061133  
     139A      1.083146   140A      1.105304   141A      1.122489  
     142A      1.122498   143A      1.122987   144A      1.144852  
     145A      1.144860   146A      1.170443   147A      1.264005  
     148A      1.264023   149A      1.267807   150A      1.280408  
     151A      1.319659   152A      1.327022   153A      1.327033  
     154A      1.380915   155A      1.380916   156A      1.423316  
     157A      1.423321   158A      1.435979   159A      1.435979  
     160A      1.482966   161A      1.531079   162A      1.531123  
     163A      1.564079   164A      1.587652   165A      1.603369  
     166A      1.603378   167A      1.621821   168A      1.621822  
     169A      1.633048   170A      1.667505   171A      1.667507  
     172A      1.672697   173A      1.672698   174A      1.704806  
     175A      1.743006   176A      1.743008   177A      1.809813  
     178A      1.816630   179A      1.816630   180A      1.876686  
     181A      1.889862   182A      1.960959   183A      1.960964  
     184A      1.964016   185A      1.965652   186A      1.965707  
     187A      2.010988   188A      2.011001   189A      2.047533  
     190A      2.051022   191A      2.051025   192A      2.085618  
     193A      2.090213   194A      2.129067   195A      2.143753  
     196A      2.180355   197A      2.180355   198A      2.185418  
     199A      2.185449   200A      2.218759   201A      2.266147  
     202A      2.266158   203A      2.329895   204A      2.351042  
     205A      2.351063   206A      2.370522   207A      2.370536  
     208A      2.383260   209A      2.451633   210A      2.451647  
     211A      2.456709   212A      2.490960   213A      2.519319  
     214A      2.519329   215A      2.546434   216A      2.559235  
     217A      2.559349   218A      2.685094   219A      2.688521  
     220A      2.695510   221A      2.695511   222A      2.746359  
     223A      2.746377   224A      2.786638   225A      2.786695  
     226A      2.818423   227A      2.907334   228A      2.907335  
     229A      2.959842   230A      3.036686   231A      3.036691  
     232A      3.094319   233A      3.094320   234A      3.104938  
     235A      3.142313   236A      3.164157   237A      3.164181  
     238A      3.229463   239A      3.247835   240A      3.247849  
     241A      3.254620   242A      3.254624   243A      3.308390  
     244A      3.346760   245A      3.462121   246A      3.464354  
     247A      3.476411   248A      3.476418   249A      3.481312  
     250A      3.481313   251A      3.482554   252A      3.482556  
     253A      3.525717   254A      3.572002   255A      3.572005  
     256A      3.640837   257A      3.640839   258A      3.680569  
     259A      3.680578   260A      3.690921   261A      3.712602  
     262A      3.731252   263A      3.731253   264A      3.735414  
     265A      3.735445   266A      3.751555   267A      3.753706  
     268A      3.786429   269A      3.786435   270A      3.835920  
     271A      3.835932   272A      3.848151   273A      3.874374  
     274A      3.874394   275A      3.892291   276A      3.892302  
     277A      3.935137   278A      3.952698   279A      3.952919  
     280A      3.958444   281A      4.028324   282A      4.046124  
     283A      4.046151   284A      4.054902   285A      4.078522  
     286A      4.120278   287A      4.120282   288A      4.144342  
     289A      4.146187   290A      4.185620   291A      4.185627  
     292A      4.198958   293A      4.198978   294A      4.255921  
     295A      4.255923   296A      4.292512   297A      4.342730  
     298A      4.342730   299A      4.416480   300A      4.416494  
     301A      4.481183   302A      4.481187   303A      4.532348  
     304A      4.547388   305A      4.552310   306A      4.575100  
     307A      4.582174   308A      4.582175   309A      4.614434  
     310A      4.614435   311A      4.616550   312A      4.616551  
     313A      4.707043   314A      4.707053   315A      4.707586  
     316A      4.719590   317A      4.719591   318A      4.727359  
     319A      4.825561   320A      4.825563   321A      4.933858  
     322A      5.028494   323A      5.045401   324A      5.045406  
     325A      5.055831   326A      5.102625   327A      5.102629  
     328A      5.149512   329A      5.189502   330A      5.189511  
     331A      5.202974   332A      5.212244   333A      5.212250  
     334A      5.291256   335A      5.329071   336A      5.329073  
     337A      5.347966   338A      5.560910   339A      5.560911  
     340A      5.577993   341A      5.577995   342A      5.742441  
     343A      5.742444   344A      5.750142   345A      5.752499  
     346A      5.877786   347A      5.989836   348A      5.989838  
     349A      6.077068   350A      6.148392   351A      6.148392  
     352A      6.219069   353A      6.496848   354A      6.496848  
     355A      6.679658   356A      7.200993   357A     10.250926  
     358A     10.300202   359A     10.331865   360A     10.343730  
     361A     10.343738   362A     10.418895   363A     10.418910  
     364A     10.690906   365A     10.690917   366A     10.985543  
     367A     12.854444   368A     12.854468   369A     12.966128  
     370A     13.005580   371A     13.005586   372A     17.560193  
     373A     24.208350   374A     24.314327   375A     24.314330  
     376A     24.397124   377A     24.397126   378A     25.184676  
     379A     84.553765   380A     84.553774   381A     84.832364  
     382A     88.870416   383A    289.479134  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78054506375867

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7144521112483062
    Two-Electron Energy =                 277.3385445394569047
    Total Energy =                       -230.7805450637586659



Properties 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:    -0.0197      Y:     0.0000      Z:     0.0001

  Dipole Moment: [e a0]
     X:    -0.0197      Y:     0.0000      Z:     0.0001     Total:     0.0197

  Dipole Moment: [D]
     X:    -0.0500      Y:     0.0001      Z:     0.0002     Total:     0.0500


*** tstop() called on g11 at Thu Nov  8 16:08:29 2018
Module time:
	user time   =      64.26 seconds =       1.07 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =     412.75 seconds =       6.88 minutes
	system time =       5.79 seconds =       0.10 minutes
	total time  =        124 seconds =       2.07 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:08:29 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7805450637586659 [Eh]
	 Singles Energy            =      -0.0000000000000279 [Eh]
	 Same-Spin Energy          =      -0.2505060934847518 [Eh]
	 Opposite-Spin Energy      =      -0.8172137078603142 [Eh]
	 Correlation Energy        =      -1.0677198013450941 [Eh]
	 Total Energy              =    -231.8482648651037721 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0835020311615839 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9806564494323771 [Eh]
	 SCS Correlation Energy    =      -1.0641584805939890 [Eh]
	 SCS Total Energy          =    -231.8447035443526545 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:08:34 2018
Module time:
	user time   =      15.76 seconds =       0.26 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     428.51 seconds =       7.14 minutes
	system time =       6.34 seconds =       0.11 minutes
	total time  =        129 seconds =       2.15 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84826486510377)

   ==> 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 g11
*** at Thu Nov  8 16:08:34 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02594  C =      0.02594 [cm^-1]
  Rotational constants: A =   2798.54588  B =    777.56514  C =    777.56333 [MHz]
  Nuclear repulsion =  414.264890987734873

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.4220045512E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.59887799652142    9.55989e+01   1.53758e-01 
   @DF-RHF iter   1:  -313.27391992630487   -4.08873e+02   6.15651e-02 
   @DF-RHF iter   2:  -167.66076464750734    1.45613e+02   9.09555e-02 DIIS
   @DF-RHF iter   3:  -415.03196283528405   -2.47371e+02   9.42950e-02 DIIS
   @DF-RHF iter   4:  -493.50493713052532   -7.84730e+01   5.31076e-02 DIIS
   @DF-RHF iter   5:  -522.64514237929200   -2.91402e+01   1.88922e-02 DIIS
   @DF-RHF iter   6:  -526.36076582725946   -3.71562e+00   6.90321e-03 DIIS
   @DF-RHF iter   7:  -527.15693778258810   -7.96172e-01   1.59891e-03 DIIS
   @DF-RHF iter   8:  -527.20361975698506   -4.66820e-02   5.03532e-04 DIIS
   @DF-RHF iter   9:  -527.20796120684429   -4.34145e-03   1.55451e-04 DIIS
   @DF-RHF iter  10:  -527.20834264205757   -3.81435e-04   4.64358e-05 DIIS
   @DF-RHF iter  11:  -527.20842905208701   -8.64100e-05   1.72455e-05 DIIS
   @DF-RHF iter  12:  -527.20843963215009   -1.05801e-05   7.97041e-06 DIIS
   @DF-RHF iter  13:  -527.20844237427366   -2.74212e-06   2.03101e-06 DIIS
   @DF-RHF iter  14:  -527.20844287675959   -5.02486e-07   6.16243e-07 DIIS
   @DF-RHF iter  15:  -527.20844293094785   -5.41883e-08   2.57858e-07 DIIS
   @DF-RHF iter  16:  -527.20844294064420   -9.69635e-09   1.02624e-07 DIIS
   @DF-RHF iter  17:  -527.20844294231347   -1.66926e-09   4.14795e-08 DIIS
   @DF-RHF iter  18:  -527.20844294269864   -3.85171e-10   1.93796e-08 DIIS
   @DF-RHF iter  19:  -527.20844294274582   -4.71800e-11   1.03165e-08 DIIS
   @DF-RHF iter  20:  -527.20844294277697   -3.11502e-11   5.11543e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.111154     2A    -11.110543     3A    -11.110450  
       4A    -11.109424     5A    -11.109331     6A    -11.108695  
       7A     -7.452913     8A     -5.303374     9A     -5.300003  
      10A     -5.300003    11A     -1.998623    12A     -1.998134  
      13A     -1.998133    14A     -1.994175    15A     -1.994175  
      16A     -1.035931    17A     -0.889429    18A     -0.889427  
      19A     -0.694673    20A     -0.694673    21A     -0.653084  
      22A     -0.572404    23A     -0.516320    24A     -0.487063  
      25A     -0.463321    26A     -0.463320    27A     -0.368279  
      28A     -0.368279    29A     -0.359385    30A     -0.265318  
      31A     -0.265317    32A     -0.064928    33A     -0.064912  
      34A     -0.040704  

    Virtual:                                                              

      35A      0.166574    36A      0.168412    37A      0.168412  
      38A      0.183642    39A      0.204385    40A      0.204385  
      41A      0.208487    42A      0.208487    43A      0.229989  
      44A      0.229991    45A      0.234193    46A      0.265868  
      47A      0.310046    48A      0.312443    49A      0.312444  
      50A      0.321346    51A      0.345138    52A      0.345138  
      53A      0.363279    54A      0.367826    55A      0.367828  
      56A      0.378804    57A      0.378804    58A      0.394572  
      59A      0.395778    60A      0.395781    61A      0.401474  
      62A      0.404731    63A      0.404732    64A      0.416003  
      65A      0.435786    66A      0.435786    67A      0.443918  
      68A      0.447579    69A      0.447579    70A      0.453248  
      71A      0.453248    72A      0.498967    73A      0.506326  
      74A      0.506334    75A      0.510770    76A      0.521352  
      77A      0.525154    78A      0.535213    79A      0.535214  
      80A      0.536125    81A      0.553227    82A      0.555298  
      83A      0.555298    84A      0.577628    85A      0.579581  
      86A      0.579584    87A      0.591173    88A      0.591173  
      89A      0.605928    90A      0.605930    91A      0.620152  
      92A      0.637940    93A      0.637941    94A      0.638709  
      95A      0.657442    96A      0.671456    97A      0.678999  
      98A      0.679000    99A      0.685182   100A      0.685183  
     101A      0.694136   102A      0.706429   103A      0.706430  
     104A      0.707082   105A      0.707082   106A      0.714514  
     107A      0.714514   108A      0.733349   109A      0.733349  
     110A      0.769182   111A      0.771002   112A      0.771004  
     113A      0.787239   114A      0.797528   115A      0.816455  
     116A      0.835580   117A      0.835583   118A      0.846365  
     119A      0.846373   120A      0.873459   121A      0.918627  
     122A      0.921687   123A      0.921696   124A      0.922935  
     125A      0.923264   126A      0.934287   127A      0.934290  
     128A      0.959081   129A      0.959274   130A      0.959278  
     131A      0.966677   132A      0.966678   133A      1.005208  
     134A      1.009929   135A      1.009932   136A      1.022669  
     137A      1.022672   138A      1.033807   139A      1.035700  
     140A      1.035733   141A      1.037222   142A      1.061043  
     143A      1.061070   144A      1.080968   145A      1.132327  
     146A      1.132618   147A      1.134732   148A      1.159426  
     149A      1.187496   150A      1.205743   151A      1.219620  
     152A      1.219621   153A      1.229688   154A      1.240319  
     155A      1.240320   156A      1.269404   157A      1.269412  
     158A      1.303658   159A      1.328453   160A      1.397806  
     161A      1.409987   162A      1.409991   163A      1.449918  
     164A      1.449926   165A      1.497382   166A      1.499824  
     167A      1.538170   168A      1.538204   169A      1.557685  
     170A      1.557687   171A      1.559410   172A      1.559412  
     173A      1.567968   174A      1.616841   175A      1.616867  
     176A      1.648799   177A      1.653608   178A      1.653884  
     179A      1.669591   180A      1.689335   181A      1.728445  
     182A      1.728461   183A      1.737915   184A      1.753270  
     185A      1.753273   186A      1.813696   187A      1.813696  
     188A      1.820830   189A      1.820833   190A      1.827552  
     191A      1.893750   192A      1.893751   193A      1.933635  
     194A      1.958528   195A      1.996928   196A      1.996931  
     197A      2.003133   198A      2.019479   199A      2.051034  
     200A      2.051037   201A      2.085869   202A      2.085870  
     203A      2.154316   204A      2.166301   205A      2.166303  
     206A      2.178903   207A      2.178910   208A      2.219356  
     209A      2.250224   210A      2.272176   211A      2.272176  
     212A      2.296285   213A      2.296286   214A      2.334386  
     215A      2.338001   216A      2.338013   217A      2.343386  
     218A      2.367492   219A      2.367521   220A      2.433105  
     221A      2.436098   222A      2.436191   223A      2.492113  
     224A      2.492118   225A      2.572651   226A      2.572655  
     227A      2.577772   228A      2.633075   229A      2.766914  
     230A      2.806771   231A      2.806825   232A      2.806909  
     233A      2.850931   234A      2.850950   235A      2.903318  
     236A      2.989933   237A      2.989936   238A      3.077295  
     239A      3.152789   240A      3.152791   241A      3.162517  
     242A      3.198899   243A      3.198903   244A      3.253094  
     245A      3.261393   246A      3.261396   247A      3.289762  
     248A      3.335733   249A      3.335739   250A      3.377180  
     251A      3.377183   252A      3.392924   253A      3.468786  
     254A      3.562808   255A      3.571538   256A      3.571544  
     257A      3.581796   258A      3.590361   259A      3.590362  
     260A      3.607618   261A      3.607855   262A      3.607884  
     263A      3.668567   264A      3.668569   265A      3.719568  
     266A      3.719613   267A      3.734115   268A      3.734116  
     269A      3.744743   270A      3.764731   271A      3.764747  
     272A      3.814634   273A      3.825866   274A      3.825873  
     275A      3.839326   276A      3.852372   277A      3.852372  
     278A      3.871679   279A      3.871687   280A      3.885067  
     281A      3.886783   282A      3.905676   283A      3.905692  
     284A      3.973175   285A      3.973179   286A      3.983150  
     287A      3.983151   288A      4.053847   289A      4.075107  
     290A      4.075200   291A      4.078094   292A      4.081804  
     293A      4.111305   294A      4.154159   295A      4.165996  
     296A      4.180473   297A      4.212872   298A      4.217211  
     299A      4.217246   300A      4.238009   301A      4.238052  
     302A      4.258377   303A      4.258383   304A      4.263923  
     305A      4.282482   306A      4.321451   307A      4.321456  
     308A      4.336741   309A      4.336756   310A      4.379903  
     311A      4.379906   312A      4.446049   313A      4.471305  
     314A      4.471305   315A      4.556286   316A      4.556300  
     317A      4.602806   318A      4.602809   319A      4.656128  
     320A      4.668483   321A      4.674726   322A      4.706802  
     323A      4.706803   324A      4.719906   325A      4.741787  
     326A      4.741787   327A      4.742449   328A      4.742451  
     329A      4.828148   330A      4.842170   331A      4.842186  
     332A      4.845581   333A      4.845582   334A      4.953126  
     335A      4.953128   336A      5.058606   337A      5.106623  
     338A      5.171722   339A      5.171724   340A      5.182636  
     341A      5.226002   342A      5.226007   343A      5.273209  
     344A      5.309012   345A      5.309023   346A      5.326948  
     347A      5.341146   348A      5.341160   349A      5.409461  
     350A      5.452308   351A      5.452309   352A      5.472247  
     353A      5.593850   354A      5.685892   355A      5.685893  
     356A      5.702425   357A      5.702427   358A      5.868115  
     359A      5.868119   360A      5.872096   361A      5.878748  
     362A      6.001056   363A      6.114479   364A      6.114481  
     365A      6.203228   366A      6.272876   367A      6.272876  
     368A      6.340811   369A      6.622488   370A      6.622489  
     371A      6.801549   372A      7.326766   373A     24.335385  
     374A     24.442926   375A     24.442927   376A     24.525758  
     377A     24.525760   378A     25.313694   379A     35.854101  
     380A     35.854108   381A     36.110340   382A     44.273711  
     383A    119.098729  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.20844294277697

   => Energetics <=

    Nuclear Repulsion Energy =            414.2648909877348729
    One-Electron Energy =               -1664.6348811717700755
    Two-Electron Energy =                 723.1615472412582903
    Total Energy =                       -527.2084429427769692



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -99.2106      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   103.2685      Y:     0.1938      Z:     0.3356

  Dipole Moment: [e a0]
     X:     4.0579      Y:     0.0058      Z:     0.0100     Total:     4.0579

  Dipole Moment: [D]
     X:    10.3142      Y:     0.0146      Z:     0.0253     Total:    10.3142


*** tstop() called on g11 at Thu Nov  8 16:08:58 2018
Module time:
	user time   =      85.42 seconds =       1.42 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =     513.96 seconds =       8.57 minutes
	system time =       7.35 seconds =       0.12 minutes
	total time  =        153 seconds =       2.55 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:08:58 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.2084429427769692 [Eh]
	 Singles Energy            =      -0.0000000000088452 [Eh]
	 Same-Spin Energy          =      -0.5047447309571644 [Eh]
	 Opposite-Spin Energy      =      -1.2540712575235664 [Eh]
	 Correlation Energy        =      -1.7588159884895760 [Eh]
	 Total Energy              =    -528.9672589312665423 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1682482436523881 [Eh]
	 SCS Opposite-Spin Energy  =      -1.5048855090282796 [Eh]
	 SCS Correlation Energy    =      -1.6731337526895129 [Eh]
	 SCS Total Energy          =    -528.8815766954664923 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:09:03 2018
Module time:
	user time   =      18.72 seconds =       0.31 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     532.69 seconds =       8.88 minutes
	system time =       7.98 seconds =       0.13 minutes
	total time  =        158 seconds =       2.63 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -528.96725893126654)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.199106633464        0.000000000000        0.000000000000
        2     -528.967258931267      145.486635681932      145.486635681932

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.1   145.486636
Molecule: Setting geometry variable R to 2.607681
Molecule: Setting geometry variable A to 57.528808


   ===> 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 g11
*** at Thu Nov  8 16:09:04 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02393  C =      0.02393 [cm^-1]
  Rotational constants: A =   2798.54339  B =    717.33844  C =    717.33707 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.5276113042E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76909622261121    3.52769e+02   1.54391e-01 
   @DF-RHF iter   1:   -57.97644990160943   -4.10746e+02   7.01869e-02 
   @DF-RHF iter   2:  -256.53500270609385   -1.98559e+02   5.00307e-02 DIIS
   @DF-RHF iter   3:  -294.24005398529914   -3.77051e+01   1.33783e-02 DIIS
   @DF-RHF iter   4:  -296.69212948186822   -2.45208e+00   1.42335e-03 DIIS
   @DF-RHF iter   5:  -296.74028939708523   -4.81599e-02   5.29076e-04 DIIS
   @DF-RHF iter   6:  -296.74343663949821   -3.14724e-03   1.19014e-04 DIIS
   @DF-RHF iter   7:  -296.74356643512255   -1.29796e-04   5.08356e-05 DIIS
   @DF-RHF iter   8:  -296.74359445350308   -2.80184e-05   9.70464e-06 DIIS
   @DF-RHF iter   9:  -296.74359651324920   -2.05975e-06   1.02054e-06 DIIS
   @DF-RHF iter  10:  -296.74359661934938   -1.06100e-07   2.52618e-07 DIIS
   @DF-RHF iter  11:  -296.74359662461376   -5.26438e-09   4.54117e-08 DIIS
   @DF-RHF iter  12:  -296.74359662476797   -1.54216e-10   1.62423e-08 DIIS
   @DF-RHF iter  13:  -296.74359662477548   -7.50333e-12   3.61220e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464708     2A     -5.312890     3A     -5.312890  
       4A     -5.312883     5A     -2.006783     6A     -2.006783  
       7A     -2.006780     8A     -2.006780     9A     -2.006777  
      10A     -0.607711    11A     -0.126082    12A     -0.126082  
      13A     -0.126059  

    Virtual:                                                              

      14A      0.159425    15A      0.168138    16A      0.172105  
      17A      0.172105    18A      0.194773    19A      0.194774  
      20A      0.208430    21A      0.208430    22A      0.240378  
      23A      0.244019    24A      0.307411    25A      0.307411  
      26A      0.312151    27A      0.340616    28A      0.340618  
      29A      0.347226    30A      0.350463    31A      0.351150  
      32A      0.351152    33A      0.361367    34A      0.361645  
      35A      0.361645    36A      0.387754    37A      0.387755  
      38A      0.391473    39A      0.391473    40A      0.410478  
      41A      0.410478    42A      0.411471    43A      0.429648  
      44A      0.429649    45A      0.442131    46A      0.447020  
      47A      0.473215    48A      0.481397    49A      0.481397  
      50A      0.489160    51A      0.512783    52A      0.512789  
      53A      0.526861    54A      0.526862    55A      0.550744  
      56A      0.551066    57A      0.558426    58A      0.558437  
      59A      0.559565    60A      0.567316    61A      0.567316  
      62A      0.585589    63A      0.592235    64A      0.619071  
      65A      0.619073    66A      0.620828    67A      0.620828  
      68A      0.625204    69A      0.641619    70A      0.666354  
      71A      0.666354    72A      0.669706    73A      0.669712  
      74A      0.673620    75A      0.688891    76A      0.688892  
      77A      0.690964    78A      0.690964    79A      0.694105  
      80A      0.694105    81A      0.730203    82A      0.732925  
      83A      0.732926    84A      0.748572    85A      0.749733  
      86A      0.749733    87A      0.770665    88A      0.770665  
      89A      0.781825    90A      0.802086    91A      0.839076  
      92A      0.845839    93A      0.854030    94A      0.854035  
      95A      0.876258    96A      0.876260    97A      0.881604  
      98A      0.886984    99A      0.895733   100A      0.895736  
     101A      0.907482   102A      0.914756   103A      0.926299  
     104A      0.926307   105A      0.946632   106A      0.946632  
     107A      0.956531   108A      0.956532   109A      0.965411  
     110A      0.965416   111A      0.991236   112A      1.044378  
     113A      1.044379   114A      1.117480   115A      1.186915  
     116A      1.189368   117A      1.189554   118A      1.194528  
     119A      1.214237   120A      1.214238   121A      1.239017  
     122A      1.272523   123A      1.272539   124A      1.289434  
     125A      1.290914   126A      1.327198   127A      1.343848  
     128A      1.353354   129A      1.353372   130A      1.404692  
     131A      1.404699   132A      1.439762   133A      1.442532  
     134A      1.442544   135A      1.468927   136A      1.471137  
     137A      1.471140   138A      1.482250   139A      1.521733  
     140A      1.550573   141A      1.550574   142A      1.567718  
     143A      1.567739   144A      1.577349   145A      1.615435  
     146A      1.617282   147A      1.625250   148A      1.625253  
     149A      1.636200   150A      1.636213   151A      1.638433  
     152A      1.638466   153A      1.664082   154A      1.696630  
     155A      1.696630   156A      1.708678   157A      1.749290  
     158A      1.762049   159A      1.762051   160A      1.770340  
     161A      1.770346   162A      1.793768   163A      1.793775  
     164A      1.811186   165A      1.833757   166A      1.833797  
     167A      1.844348   168A      1.844380   169A      1.882359  
     170A      1.895142   171A      1.895151   172A      2.016991  
     173A      2.018149   174A      2.037720   175A      2.037728  
     176A      2.066065   177A      2.066066   178A      2.070427  
     179A      2.128950   180A      2.128962   181A      2.165687  
     182A      2.198194   183A      2.198206   184A      2.231876  
     185A      2.265476   186A      2.302807   187A      2.302820  
     188A      2.304137   189A      2.304157   190A      2.342537  
     191A      2.354762   192A      2.354771   193A      2.359644  
     194A      2.359644   195A      2.372699   196A      2.415340  
     197A      2.478344   198A      2.478378   199A      2.480120  
     200A      2.508770   201A      2.547903   202A      2.547908  
     203A      2.621939   204A      2.621948   205A      2.768126  
     206A      2.768127   207A      2.808119   208A      2.940584  
     209A      2.983024   210A      2.983024   211A      2.987278  
     212A      2.987279   213A      3.450351   214A      3.512201  
     215A      3.626472   216A      3.641213   217A      3.670493  
     218A      3.754688   219A      3.757168   220A      3.757171  
     221A      3.787256   222A      3.794490   223A      3.794510  
     224A      3.796229   225A      3.796239   226A      3.842101  
     227A      3.882609   228A      3.896490   229A      3.896521  
     230A      3.924044   231A      3.924045   232A      3.959044  
     233A      3.959060   234A      4.017645   235A      4.062635  
     236A      4.065405   237A      4.065446   238A      4.139297  
     239A      4.139299   240A      4.224064   241A      4.229504  
     242A      4.229505   243A      4.303354   244A      4.303358  
     245A      4.310273   246A      4.310279   247A      4.322744  
     248A      4.330188   249A      4.330191   250A      4.344280  
     251A      4.362035   252A      4.377517   253A      4.377519  
     254A      4.418884   255A      4.418885   256A      4.450513  
     257A      4.450522   258A      4.453189   259A      4.471710  
     260A      4.491040   261A      4.542307   262A      4.544830  
     263A      4.544831   264A      4.567814   265A      4.567818  
     266A      4.640752   267A      4.671844   268A      4.671858  
     269A      4.695539   270A      4.734233   271A      4.776227  
     272A      4.776228   273A      4.823765   274A      4.823766  
     275A      4.867659   276A      4.867662   277A      4.870738  
     278A      4.874067   279A      4.884091   280A      4.896476  
     281A      4.908400   282A      4.908475   283A      4.909432  
     284A      4.952878   285A      4.952878   286A      4.965232  
     287A      4.965363   288A      4.965367   289A      4.992952  
     290A      4.992954   291A      5.004206   292A      5.045662  
     293A      5.045662   294A      5.073249   295A      5.091756  
     296A      5.091759   297A      5.124602   298A      5.124607  
     299A      5.167375   300A      5.171886   301A      5.171887  
     302A      5.208787   303A      5.210154   304A      5.210224  
     305A      5.255785   306A      5.255791   307A      5.277897  
     308A      5.277900   309A      5.286186   310A      5.379985  
     311A      5.379987   312A      5.392962   313A      5.435251  
     314A      5.498486   315A      5.498549   316A      5.501173  
     317A      5.557971   318A      5.557978   319A      5.652952  
     320A      5.668053   321A      5.668054   322A      5.677738  
     323A      5.677740   324A      5.735162   325A      5.735164  
     326A      5.771208   327A      5.841176   328A      5.934488  
     329A      5.978256   330A      6.078584   331A      6.078585  
     332A      6.109544   333A      6.130590   334A      6.130603  
     335A      6.196863   336A      6.196865   337A      6.216417  
     338A      6.305376   339A      6.305377   340A      6.325279  
     341A      6.503964   342A      6.569514   343A      6.585777  
     344A      6.592373   345A      6.592375   346A      6.681380  
     347A      6.681382   348A      7.261866   349A      7.261871  
     350A      7.303507   351A      7.303508   352A      7.326452  
     353A      7.331448   354A      7.504893   355A      7.504895  
     356A      7.772833   357A      7.896353   358A      7.896358  
     359A      7.932582   360A      7.969857   361A      8.122549  
     362A      8.122555   363A      8.223451   364A      8.223453  
     365A      8.568382   366A      8.600468   367A     11.050558  
     368A     11.174125   369A     11.174127   370A     11.190632  
     371A     11.190634   372A     11.803883   373A     35.815980  
     374A     35.815990   375A     36.041975   376A     44.220908  
     377A     66.948206   378A     67.047838   379A     67.047842  
     380A     67.140201   381A     67.140203   382A     67.979480  
     383A    119.072212  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359662477548

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6407737659521899
    Two-Electron Energy =                 227.8971771411766838
    Total Energy =                       -296.7435966247754777



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -103.9349      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   108.0906      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     4.1556      Y:     0.0075      Z:     0.0130     Total:     4.1557

  Dipole Moment: [D]
     X:    10.5626      Y:     0.0191      Z:     0.0331     Total:    10.5627


*** tstop() called on g11 at Thu Nov  8 16:09:23 2018
Module time:
	user time   =      64.89 seconds =       1.08 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =     598.31 seconds =       9.97 minutes
	system time =       8.46 seconds =       0.14 minutes
	total time  =        178 seconds =       2.97 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:09:23 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435966247754777 [Eh]
	 Singles Energy            =      -0.0000000000000496 [Eh]
	 Same-Spin Energy          =      -0.2150244335497343 [Eh]
	 Opposite-Spin Energy      =      -0.3907444944555012 [Eh]
	 Correlation Energy        =      -0.6057689280052851 [Eh]
	 Total Energy              =    -297.3493655527807391 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0716748111832448 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4688933933466015 [Eh]
	 SCS Correlation Energy    =      -0.5405682045298958 [Eh]
	 SCS Total Energy          =    -297.2841648293053822 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:09:27 2018
Module time:
	user time   =      12.94 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     611.26 seconds =      10.19 minutes
	system time =       8.92 seconds =       0.15 minutes
	total time  =        182 seconds =       3.03 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34936555278074)

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


*** tstart() called on g11
*** at Thu Nov  8 16:09:27 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02393  C =      0.02393 [cm^-1]
  Rotational constants: A =   2798.54339  B =    717.33844  C =    717.33707 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.5276113042E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24129751665487   -2.35241e+02   2.68480e-02 
   @DF-RHF iter   1:  -230.69336499232523    4.54793e+00   1.70519e-03 
   @DF-RHF iter   2:  -230.77416869342773   -8.08037e-02   4.67285e-04 DIIS
   @DF-RHF iter   3:  -230.78005280237915   -5.88411e-03   1.66764e-04 DIIS
   @DF-RHF iter   4:  -230.78091075656948   -8.57954e-04   5.15852e-05 DIIS
   @DF-RHF iter   5:  -230.78100048050598   -8.97239e-05   1.20548e-05 DIIS
   @DF-RHF iter   6:  -230.78101017742745   -9.69692e-06   3.36433e-06 DIIS
   @DF-RHF iter   7:  -230.78101097003332   -7.92606e-07   6.24408e-07 DIIS
   @DF-RHF iter   8:  -230.78101099567851   -2.56452e-08   1.66791e-07 DIIS
   @DF-RHF iter   9:  -230.78101099689525   -1.21673e-09   5.44990e-08 DIIS
   @DF-RHF iter  10:  -230.78101099701666   -1.21418e-10   1.43122e-08 DIIS
   @DF-RHF iter  11:  -230.78101099702229   -5.62750e-12   3.35688e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241373     2A    -11.240836     3A    -11.240836  
       4A    -11.239676     5A    -11.239676     6A    -11.239106  
       7A     -1.141299     8A     -1.008904     9A     -1.008904  
      10A     -0.819635    11A     -0.819635    12A     -0.702287  
      13A     -0.642679    14A     -0.613885    15A     -0.584221  
      16A     -0.584221    17A     -0.496558    18A     -0.493415  
      19A     -0.493415    20A     -0.334745    21A     -0.334745  

    Virtual:                                                              

      22A      0.040180    23A      0.053476    24A      0.053476  
      25A      0.074817    26A      0.105405    27A      0.105405  
      28A      0.106789    29A      0.106789    30A      0.112031  
      31A      0.112031    32A      0.129962    33A      0.136083  
      34A      0.151789    35A      0.191875    36A      0.191875  
      37A      0.199044    38A      0.212503    39A      0.215074  
      40A      0.215074    41A      0.232675    42A      0.232677  
      43A      0.244598    44A      0.244599    45A      0.258345  
      46A      0.258345    47A      0.276122    48A      0.278343  
      49A      0.285538    50A      0.285538    51A      0.296201  
      52A      0.299884    53A      0.329537    54A      0.329537  
      55A      0.337563    56A      0.337564    57A      0.340646  
      58A      0.343199    59A      0.343201    60A      0.375723  
      61A      0.375725    62A      0.384283    63A      0.384286  
      64A      0.388545    65A      0.396130    66A      0.399616  
      67A      0.410074    68A      0.430487    69A      0.430487  
      70A      0.434053    71A      0.437688    72A      0.454168  
      73A      0.454171    74A      0.464098    75A      0.470488  
      76A      0.470488    77A      0.478031    78A      0.483050  
      79A      0.483050    80A      0.506999    81A      0.506999  
      82A      0.519752    83A      0.533999    84A      0.538316  
      85A      0.538333    86A      0.539802    87A      0.560909  
      88A      0.560910    89A      0.575415    90A      0.575418  
      91A      0.577963    92A      0.592267    93A      0.592269  
      94A      0.608244    95A      0.608245    96A      0.617503  
      97A      0.617503    98A      0.634070    99A      0.634071  
     100A      0.651529   101A      0.676923   102A      0.685058  
     103A      0.685061   104A      0.694420   105A      0.696546  
     106A      0.734881   107A      0.786412   108A      0.786413  
     109A      0.801069   110A      0.804472   111A      0.804506  
     112A      0.806194   113A      0.806634   114A      0.806891  
     115A      0.821412   116A      0.821414   117A      0.834653  
     118A      0.834658   119A      0.845507   120A      0.845507  
     121A      0.874325   122A      0.882284   123A      0.882284  
     124A      0.886636   125A      0.900528   126A      0.900529  
     127A      0.910510   128A      0.912064   129A      0.912072  
     130A      0.958777   131A      0.958863   132A      0.963323  
     133A      0.963328   134A      0.965223   135A      0.970812  
     136A      1.049925   137A      1.049947   138A      1.059111  
     139A      1.083096   140A      1.105127   141A      1.119996  
     142A      1.120002   143A      1.123340   144A      1.143386  
     145A      1.143392   146A      1.154760   147A      1.244479  
     148A      1.244496   149A      1.267724   150A      1.280580  
     151A      1.297414   152A      1.317675   153A      1.317685  
     154A      1.381023   155A      1.381024   156A      1.422691  
     157A      1.422695   158A      1.436030   159A      1.436030  
     160A      1.475996   161A      1.525266   162A      1.525304  
     163A      1.563918   164A      1.577791   165A      1.603580  
     166A      1.603587   167A      1.624245   168A      1.624246  
     169A      1.642731   170A      1.671320   171A      1.671320  
     172A      1.672517   173A      1.672518   174A      1.704774  
     175A      1.738679   176A      1.738680   177A      1.809481  
     178A      1.828704   179A      1.828704   180A      1.876655  
     181A      1.888418   182A      1.938498   183A      1.958779  
     184A      1.958785   185A      1.964974   186A      1.964978  
     187A      2.014805   188A      2.014815   189A      2.045133  
     190A      2.049889   191A      2.049895   192A      2.070222  
     193A      2.085979   194A      2.132065   195A      2.138609  
     196A      2.186340   197A      2.186358   198A      2.189073  
     199A      2.189075   200A      2.218716   201A      2.252113  
     202A      2.252122   203A      2.321412   204A      2.350888  
     205A      2.350902   206A      2.372675   207A      2.372683  
     208A      2.381647   209A      2.429042   210A      2.429049  
     211A      2.459701   212A      2.472054   213A      2.492238  
     214A      2.492247   215A      2.525896   216A      2.526121  
     217A      2.532663   218A      2.670271   219A      2.684628  
     220A      2.692357   221A      2.692359   222A      2.701563  
     223A      2.701577   224A      2.769590   225A      2.769631  
     226A      2.812407   227A      2.892439   228A      2.892441  
     229A      2.957593   230A      3.030141   231A      3.030143  
     232A      3.065971   233A      3.086219   234A      3.086221  
     235A      3.132118   236A      3.157386   237A      3.157406  
     238A      3.203123   239A      3.232946   240A      3.232948  
     241A      3.254729   242A      3.254731   243A      3.273421  
     244A      3.346165   245A      3.447244   246A      3.467509  
     247A      3.472411   248A      3.472419   249A      3.475507  
     250A      3.475508   251A      3.482173   252A      3.482175  
     253A      3.518095   254A      3.567743   255A      3.567745  
     256A      3.641737   257A      3.641738   258A      3.672061  
     259A      3.672072   260A      3.690882   261A      3.703931  
     262A      3.703956   263A      3.712558   264A      3.730655  
     265A      3.730657   266A      3.749694   267A      3.758582  
     268A      3.785631   269A      3.785634   270A      3.824860  
     271A      3.824871   272A      3.826249   273A      3.872034  
     274A      3.872049   275A      3.875143   276A      3.875155  
     277A      3.909708   278A      3.934986   279A      3.951796  
     280A      3.960553   281A      4.028277   282A      4.039987  
     283A      4.040008   284A      4.054882   285A      4.077082  
     286A      4.117082   287A      4.117089   288A      4.137845  
     289A      4.146203   290A      4.183379   291A      4.183384  
     292A      4.198309   293A      4.198331   294A      4.255777  
     295A      4.255778   296A      4.279233   297A      4.340134  
     298A      4.340134   299A      4.410012   300A      4.410022  
     301A      4.477190   302A      4.477193   303A      4.532304  
     304A      4.547082   305A      4.550758   306A      4.556441  
     307A      4.581517   308A      4.581518   309A      4.612292  
     310A      4.612293   311A      4.612521   312A      4.612523  
     313A      4.699540   314A      4.699549   315A      4.707699  
     316A      4.719060   317A      4.719061   318A      4.736236  
     319A      4.823185   320A      4.823188   321A      4.928604  
     322A      5.008507   323A      5.042772   324A      5.042774  
     325A      5.052904   326A      5.102405   327A      5.102407  
     328A      5.149460   329A      5.180565   330A      5.180572  
     331A      5.196778   332A      5.196783   333A      5.202937  
     334A      5.282290   335A      5.329121   336A      5.329123  
     337A      5.347920   338A      5.560444   339A      5.560445  
     340A      5.577622   341A      5.577623   342A      5.741340  
     343A      5.741343   344A      5.750124   345A      5.751965  
     346A      5.877958   347A      5.989381   348A      5.989382  
     349A      6.077022   350A      6.142107   351A      6.142107  
     352A      6.218438   353A      6.496618   354A      6.496619  
     355A      6.674249   356A      7.200937   357A     10.244455  
     358A     10.288580   359A     10.316734   360A     10.319261  
     361A     10.319268   362A     10.400113   363A     10.400127  
     364A     10.664307   365A     10.664322   366A     10.911990  
     367A     12.830905   368A     12.830924   369A     12.957463  
     370A     12.963943   371A     12.963976   372A     17.522849  
     373A     24.208276   374A     24.307075   375A     24.307077  
     376A     24.390797   377A     24.390800   378A     25.183970  
     379A     84.526504   380A     84.526516   381A     84.770011  
     382A     88.819363   383A    289.445471  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78101099702229

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7126418797430460
    Two-Electron Energy =                 277.3362683746880180
    Total Energy =                       -230.7810109970222925



Properties 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:    -0.0157      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0157      Y:     0.0000      Z:     0.0000     Total:     0.0157

  Dipole Moment: [D]
     X:    -0.0400      Y:     0.0001      Z:     0.0001     Total:     0.0400


*** tstop() called on g11 at Thu Nov  8 16:09:46 2018
Module time:
	user time   =      65.19 seconds =       1.09 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =     676.48 seconds =      11.27 minutes
	system time =       9.55 seconds =       0.16 minutes
	total time  =        201 seconds =       3.35 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:09:46 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7810109970222925 [Eh]
	 Singles Energy            =      -0.0000000000000293 [Eh]
	 Same-Spin Energy          =      -0.2504494780726235 [Eh]
	 Opposite-Spin Energy      =      -0.8169915514317969 [Eh]
	 Correlation Energy        =      -1.0674410295044496 [Eh]
	 Total Energy              =    -231.8484520265267292 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834831593575412 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9803898617181562 [Eh]
	 SCS Correlation Energy    =      -1.0638730210757268 [Eh]
	 SCS Total Energy          =    -231.8448840180980142 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:09:50 2018
Module time:
	user time   =      14.62 seconds =       0.24 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     691.10 seconds =      11.52 minutes
	system time =      10.05 seconds =       0.17 minutes
	total time  =        205 seconds =       3.42 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84845202652673)

   ==> 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 g11
*** at Thu Nov  8 16:09:50 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02393  C =      0.02393 [cm^-1]
  Rotational constants: A =   2798.54339  B =    717.33844  C =    717.33707 [MHz]
  Nuclear repulsion =  407.756697616527902

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.5276113042E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60237303344093    9.56024e+01   1.52380e-01 
   @DF-RHF iter   1:  -313.24517292959825   -4.08848e+02   6.07761e-02 
   @DF-RHF iter   2:  -162.83186068744607    1.50413e+02   8.98104e-02 DIIS
   @DF-RHF iter   3:  -412.76864766052080   -2.49937e+02   9.38812e-02 DIIS
   @DF-RHF iter   4:  -490.94116040952895   -7.81725e+01   5.54918e-02 DIIS
   @DF-RHF iter   5:  -522.35726906784555   -3.14161e+01   1.95759e-02 DIIS
   @DF-RHF iter   6:  -526.21097264513128   -3.85370e+00   7.74832e-03 DIIS
   @DF-RHF iter   7:  -527.15981370139184   -9.48841e-01   2.48971e-03 DIIS
   @DF-RHF iter   8:  -527.26158007343020   -1.01766e-01   6.85442e-04 DIIS
   @DF-RHF iter   9:  -527.26820973852466   -6.62967e-03   1.77384e-04 DIIS
   @DF-RHF iter  10:  -527.26872859670993   -5.18858e-04   5.40946e-05 DIIS
   @DF-RHF iter  11:  -527.26884060332077   -1.12007e-04   1.97876e-05 DIIS
   @DF-RHF iter  12:  -527.26885373243408   -1.31291e-05   8.72327e-06 DIIS
   @DF-RHF iter  13:  -527.26885682396255   -3.09153e-06   2.07121e-06 DIIS
   @DF-RHF iter  14:  -527.26885731251446   -4.88552e-07   6.13529e-07 DIIS
   @DF-RHF iter  15:  -527.26885736197607   -4.94616e-08   2.46369e-07 DIIS
   @DF-RHF iter  16:  -527.26885737019268   -8.21660e-09   9.72225e-08 DIIS
   @DF-RHF iter  17:  -527.26885737134671   -1.15404e-09   3.57655e-08 DIIS
   @DF-RHF iter  18:  -527.26885737157636   -2.29647e-10   1.42344e-08 DIIS
   @DF-RHF iter  19:  -527.26885737159660   -2.02363e-11   7.44216e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.107146     2A    -11.106575     3A    -11.106533  
       4A    -11.105433     5A    -11.105391     6A    -11.104792  
       7A     -7.447485     8A     -5.297336     9A     -5.294914  
      10A     -5.294914    11A     -1.992299    12A     -1.991940  
      13A     -1.991939    14A     -1.989176    15A     -1.989176  
      16A     -1.024982    17A     -0.882902    18A     -0.882900  
      19A     -0.690127    20A     -0.690126    21A     -0.641077  
      22A     -0.569375    23A     -0.513139    24A     -0.482480  
      25A     -0.457787    26A     -0.457786    27A     -0.364127  
      28A     -0.364127    29A     -0.359764    30A     -0.252578  
      31A     -0.252578    32A     -0.071263    33A     -0.071248  
      34A     -0.051805  

    Virtual:                                                              

      35A      0.167525    36A      0.169917    37A      0.169917  
      38A      0.184046    39A      0.205095    40A      0.205095  
      41A      0.207714    42A      0.207714    43A      0.234460  
      44A      0.234761    45A      0.234764    46A      0.264279  
      47A      0.310587    48A      0.312731    49A      0.312733  
      50A      0.322275    51A      0.345751    52A      0.345751  
      53A      0.367301    54A      0.368973    55A      0.368975  
      56A      0.379667    57A      0.379668    58A      0.396201  
      59A      0.396667    60A      0.396673    61A      0.402240  
      62A      0.407201    63A      0.407201    64A      0.418165  
      65A      0.436538    66A      0.436538    67A      0.441109  
      68A      0.448275    69A      0.448275    70A      0.452826  
      71A      0.452826    72A      0.499809    73A      0.504768  
      74A      0.504777    75A      0.513677    76A      0.522645  
      77A      0.528566    78A      0.533911    79A      0.533912  
      80A      0.536646    81A      0.554852    82A      0.556807  
      83A      0.556807    84A      0.576601    85A      0.579122  
      86A      0.579125    87A      0.592863    88A      0.592863  
      89A      0.609567    90A      0.609568    91A      0.623360  
      92A      0.636686    93A      0.636687    94A      0.639269  
      95A      0.659578    96A      0.677973    97A      0.681360  
      98A      0.681360    99A      0.686064   100A      0.686064  
     101A      0.693091   102A      0.706207   103A      0.706209  
     104A      0.706529   105A      0.706529   106A      0.716015  
     107A      0.716015   108A      0.734060   109A      0.734061  
     110A      0.769040   111A      0.771061   112A      0.771062  
     113A      0.787206   114A      0.794516   115A      0.817486  
     116A      0.831812   117A      0.831816   118A      0.845080  
     119A      0.845088   120A      0.868030   121A      0.921231  
     122A      0.921237   123A      0.922634   124A      0.925043  
     125A      0.926236   126A      0.939383   127A      0.939385  
     128A      0.963565   129A      0.963565   130A      0.967704  
     131A      0.969080   132A      0.969090   133A      1.008288  
     134A      1.011320   135A      1.011323   136A      1.023684  
     137A      1.023686   138A      1.036600   139A      1.036704  
     140A      1.036815   141A      1.036875   142A      1.059530  
     143A      1.059542   144A      1.089235   145A      1.130023  
     146A      1.139185   147A      1.139271   148A      1.154702  
     149A      1.193288   150A      1.208382   151A      1.220481  
     152A      1.220483   153A      1.234877   154A      1.242965  
     155A      1.242966   156A      1.257486   157A      1.257491  
     158A      1.309054   159A      1.316081   160A      1.399331  
     161A      1.405437   162A      1.405440   163A      1.459562  
     164A      1.459573   165A      1.487582   166A      1.490378  
     167A      1.540530   168A      1.540554   169A      1.554315  
     170A      1.554316   171A      1.560855   172A      1.560856  
     173A      1.563424   174A      1.624192   175A      1.624244  
     176A      1.632048   177A      1.653649   178A      1.664105  
     179A      1.664143   180A      1.692370   181A      1.728573  
     182A      1.728581   183A      1.741956   184A      1.754482  
     185A      1.754483   186A      1.813206   187A      1.813207  
     188A      1.820449   189A      1.820451   190A      1.829679  
     191A      1.903628   192A      1.903629   193A      1.938791  
     194A      1.949605   195A      1.984054   196A      1.984060  
     197A      2.006687   198A      2.024535   199A      2.052081  
     200A      2.052084   201A      2.087635   202A      2.087637  
     203A      2.158130   204A      2.166946   205A      2.166948  
     206A      2.187098   207A      2.187106   208A      2.226194  
     209A      2.252899   210A      2.269518   211A      2.269524  
     212A      2.296953   213A      2.296957   214A      2.333316  
     215A      2.344121   216A      2.344150   217A      2.346243  
     218A      2.347877   219A      2.347897   220A      2.405449  
     221A      2.405469   222A      2.426016   223A      2.492468  
     224A      2.492470   225A      2.551794   226A      2.551798  
     227A      2.585323   228A      2.636403   229A      2.766672  
     230A      2.812582   231A      2.813782   232A      2.813785  
     233A      2.850219   234A      2.850233   235A      2.891777  
     236A      3.000114   237A      3.000119   238A      3.081344  
     239A      3.124769   240A      3.155420   241A      3.155421  
     242A      3.200753   243A      3.200754   244A      3.253782  
     245A      3.261301   246A      3.261313   247A      3.278566  
     248A      3.342026   249A      3.342027   250A      3.381562  
     251A      3.381565   252A      3.389543   253A      3.472739  
     254A      3.555328   255A      3.574276   256A      3.574280  
     257A      3.586982   258A      3.587016   259A      3.587019  
     260A      3.612004   261A      3.612005   262A      3.616466  
     263A      3.660337   264A      3.660337   265A      3.690752  
     266A      3.690756   267A      3.710534   268A      3.710547  
     269A      3.741856   270A      3.769578   271A      3.769595  
     272A      3.775041   273A      3.815714   274A      3.819760  
     275A      3.843336   276A      3.851167   277A      3.851169  
     278A      3.875885   279A      3.875888   280A      3.890868  
     281A      3.908254   282A      3.911811   283A      3.911853  
     284A      3.980719   285A      3.980720   286A      3.990145  
     287A      3.990149   288A      4.056343   289A      4.067743  
     290A      4.067761   291A      4.073427   292A      4.080065  
     293A      4.102741   294A      4.149186   295A      4.157675  
     296A      4.179113   297A      4.179159   298A      4.183715  
     299A      4.209897   300A      4.225802   301A      4.225843  
     302A      4.259035   303A      4.259037   304A      4.270808  
     305A      4.278606   306A      4.321614   307A      4.321621  
     308A      4.342980   309A      4.343001   310A      4.382721  
     311A      4.382723   312A      4.432865   313A      4.471245  
     314A      4.471245   315A      4.549411   316A      4.549424  
     317A      4.603817   318A      4.603820   319A      4.659087  
     320A      4.672010   321A      4.676776   322A      4.709935  
     323A      4.709936   324A      4.718217   325A      4.744181  
     326A      4.744182   327A      4.744392   328A      4.744392  
     329A      4.833001   330A      4.837986   331A      4.838000  
     332A      4.847883   333A      4.847883   334A      4.953715  
     335A      4.953717   336A      5.058274   337A      5.107433  
     338A      5.172042   339A      5.172043   340A      5.182276  
     341A      5.230062   342A      5.230067   343A      5.278588  
     344A      5.307011   345A      5.307019   346A      5.330905  
     347A      5.331336   348A      5.331351   349A      5.412686  
     350A      5.456753   351A      5.456755   352A      5.475779  
     353A      5.557284   354A      5.689246   355A      5.689247  
     356A      5.705549   357A      5.705550   358A      5.870535  
     359A      5.870539   360A      5.877177   361A      5.880101  
     362A      6.005691   363A      6.118465   364A      6.118466  
     365A      6.207863   366A      6.270942   367A      6.270942  
     368A      6.345473   369A      6.626417   370A      6.626418  
     371A      6.801388   372A      7.330816   373A     24.339597  
     374A     24.440240   375A     24.440240   376A     24.523960  
     377A     24.523962   378A     25.317251   379A     35.835840  
     380A     35.835849   381A     36.059518   382A     44.239796  
     383A    119.093554  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.26885737159660

   => Energetics <=

    Nuclear Repulsion Energy =            407.7566976165279016
    One-Electron Energy =               -1652.0406579228033479
    Two-Electron Energy =                 717.0151029346789073
    Total Energy =                       -527.2688573715965958



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -103.9349      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   108.1316      Y:     0.1941      Z:     0.3362

  Dipole Moment: [e a0]
     X:     4.1966      Y:     0.0061      Z:     0.0106     Total:     4.1966

  Dipole Moment: [D]
     X:    10.6668      Y:     0.0155      Z:     0.0269     Total:    10.6668


*** tstop() called on g11 at Thu Nov  8 16:10:15 2018
Module time:
	user time   =      84.51 seconds =       1.41 minutes
	system time =       0.97 seconds =       0.02 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =     775.64 seconds =      12.93 minutes
	system time =      11.02 seconds =       0.18 minutes
	total time  =        230 seconds =       3.83 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:10:15 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.2688573715965958 [Eh]
	 Singles Energy            =      -0.0000000000040040 [Eh]
	 Same-Spin Energy          =      -0.4995196751201739 [Eh]
	 Opposite-Spin Energy      =      -1.2471033763360007 [Eh]
	 Correlation Energy        =      -1.7466230514601786 [Eh]
	 Total Energy              =    -529.0154804230568288 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1665065583733913 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4965240516032008 [Eh]
	 SCS Correlation Energy    =      -1.6630306099805963 [Eh]
	 SCS Total Energy          =    -528.9318879815772334 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:10:20 2018
Module time:
	user time   =      18.24 seconds =       0.30 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     793.88 seconds =      13.23 minutes
	system time =      11.64 seconds =       0.19 minutes
	total time  =        235 seconds =       3.92 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.01548042305683)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.197817579307        0.000000000000        0.000000000000
        2     -529.015480423057      114.418297750225      114.418297750225

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.2   114.418298
Molecule: Setting geometry variable R to 2.692582
Molecule: Setting geometry variable A to 58.671307


   ===> 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 g11
*** at Thu Nov  8 16:10:21 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02213  C =      0.02213 [cm^-1]
  Rotational constants: A =   2798.54128  B =    663.55217  C =    663.55111 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.6445348002E-07.
  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:   352.79472477129497    3.52795e+02   1.52113e-01 
   @DF-RHF iter   1:   -57.61076358863011   -4.10405e+02   7.02986e-02 
   @DF-RHF iter   2:  -256.56873790311863   -1.98958e+02   4.98043e-02 DIIS
   @DF-RHF iter   3:  -294.32261179459113   -3.77539e+01   1.30953e-02 DIIS
   @DF-RHF iter   4:  -296.69610670399641   -2.37349e+00   1.38654e-03 DIIS
   @DF-RHF iter   5:  -296.74039198138337   -4.42853e-02   5.18883e-04 DIIS
   @DF-RHF iter   6:  -296.74342880037329   -3.03682e-03   1.20454e-04 DIIS
   @DF-RHF iter   7:  -296.74356316156644   -1.34361e-04   5.01860e-05 DIIS
   @DF-RHF iter   8:  -296.74359124581093   -2.80842e-05   9.66326e-06 DIIS
   @DF-RHF iter   9:  -296.74359334232400   -2.09651e-06   1.02487e-06 DIIS
   @DF-RHF iter  10:  -296.74359345001517   -1.07691e-07   2.53848e-07 DIIS
   @DF-RHF iter  11:  -296.74359345520168   -5.18651e-09   4.39295e-08 DIIS
   @DF-RHF iter  12:  -296.74359345536533   -1.63652e-10   1.35639e-08 DIIS
   @DF-RHF iter  13:  -296.74359345537090   -5.57066e-12   3.69270e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464695     2A     -5.312878     3A     -5.312878  
       4A     -5.312871     5A     -2.006771     6A     -2.006771  
       7A     -2.006769     8A     -2.006769     9A     -2.006766  
      10A     -0.607706    11A     -0.126079    12A     -0.126079  
      13A     -0.126055  

    Virtual:                                                              

      14A      0.161351    15A      0.166562    16A      0.172950  
      17A      0.172950    18A      0.193004    19A      0.193004  
      20A      0.207720    21A      0.207720    22A      0.239690  
      23A      0.242415    24A      0.305871    25A      0.305871  
      26A      0.310596    27A      0.340125    28A      0.340128  
      29A      0.345630    30A      0.348272    31A      0.348274  
      32A      0.349142    33A      0.360749    34A      0.360749  
      35A      0.363854    36A      0.385436    37A      0.385437  
      38A      0.390647    39A      0.390647    40A      0.410661  
      41A      0.413881    42A      0.413881    43A      0.427674  
      44A      0.427675    45A      0.440925    46A      0.445925  
      47A      0.469050    48A      0.480283    49A      0.480283  
      50A      0.488314    51A      0.509709    52A      0.509715  
      53A      0.523492    54A      0.523492    55A      0.544643  
      56A      0.549141    57A      0.557622    58A      0.557629  
      59A      0.558540    60A      0.564103    61A      0.564104  
      62A      0.584904    63A      0.592780    64A      0.618601  
      65A      0.618603    66A      0.618923    67A      0.618924  
      68A      0.624345    69A      0.642481    70A      0.664760  
      71A      0.664760    72A      0.665293    73A      0.665296  
      74A      0.673544    75A      0.686588    76A      0.686590  
      77A      0.689881    78A      0.689881    79A      0.695436  
      80A      0.695437    81A      0.728677    82A      0.732274  
      83A      0.732275    84A      0.747877    85A      0.747878  
      86A      0.748095    87A      0.769458    88A      0.769458  
      89A      0.777233    90A      0.800809    91A      0.833768  
      92A      0.845027    93A      0.853183    94A      0.853188  
      95A      0.868078    96A      0.868081    97A      0.879895  
      98A      0.886260    99A      0.893413   100A      0.893416  
     101A      0.898912   102A      0.915318   103A      0.920709  
     104A      0.920721   105A      0.944072   106A      0.944073  
     107A      0.951310   108A      0.951310   109A      0.960025  
     110A      0.960027   111A      0.995195   112A      1.045223  
     113A      1.045223   114A      1.115704   115A      1.176910  
     116A      1.177003   117A      1.181666   118A      1.196873  
     119A      1.208980   120A      1.208982   121A      1.225541  
     122A      1.284131   123A      1.292925   124A      1.299142  
     125A      1.299142   126A      1.326559   127A      1.356913  
     128A      1.361675   129A      1.361728   130A      1.391918  
     131A      1.391925   132A      1.433973   133A      1.441330  
     134A      1.441337   135A      1.454260   136A      1.454272  
     137A      1.460467   138A      1.472748   139A      1.512598  
     140A      1.546029   141A      1.546029   142A      1.565395  
     143A      1.571958   144A      1.571962   145A      1.597158  
     146A      1.611335   147A      1.619228   148A      1.619238  
     149A      1.627731   150A      1.627741   151A      1.644008  
     152A      1.644029   153A      1.654354   154A      1.693823  
     155A      1.693823   156A      1.706611   157A      1.737034  
     158A      1.758615   159A      1.758616   160A      1.765141  
     161A      1.765148   162A      1.776106   163A      1.776113  
     164A      1.790218   165A      1.824611   166A      1.824637  
     167A      1.835685   168A      1.835709   169A      1.879911  
     170A      1.888888   171A      1.888894   172A      2.012135  
     173A      2.017339   174A      2.036522   175A      2.036529  
     176A      2.060542   177A      2.060542   178A      2.062934  
     179A      2.128964   180A      2.128975   181A      2.162254  
     182A      2.188551   183A      2.188563   184A      2.229212  
     185A      2.263121   186A      2.278864   187A      2.278875  
     188A      2.281344   189A      2.281360   190A      2.328806  
     191A      2.351963   192A      2.351978   193A      2.356360  
     194A      2.356363   195A      2.367627   196A      2.402458  
     197A      2.465969   198A      2.465971   199A      2.479976  
     200A      2.502778   201A      2.545307   202A      2.545314  
     203A      2.604725   204A      2.604729   205A      2.765405  
     206A      2.765406   207A      2.782385   208A      2.937777  
     209A      2.978843   210A      2.978844   211A      2.983642  
     212A      2.983643   213A      3.447475   214A      3.510327  
     215A      3.634788   216A      3.639156   217A      3.664375  
     218A      3.761240   219A      3.761511   220A      3.761597  
     221A      3.785371   222A      3.791501   223A      3.791516  
     224A      3.792165   225A      3.792176   226A      3.809904  
     227A      3.864279   228A      3.870579   229A      3.870659  
     230A      3.933774   231A      3.933796   232A      3.962113  
     233A      3.962126   234A      3.985605   235A      4.028202  
     236A      4.028233   237A      4.058760   238A      4.138830  
     239A      4.138832   240A      4.217907   241A      4.217908  
     242A      4.220191   243A      4.297480   244A      4.297485  
     245A      4.303428   246A      4.303433   247A      4.307639  
     248A      4.326736   249A      4.326740   250A      4.336528  
     251A      4.361611   252A      4.375696   253A      4.375702  
     254A      4.414781   255A      4.414782   256A      4.442087  
     257A      4.442092   258A      4.450555   259A      4.459662  
     260A      4.483682   261A      4.535581   262A      4.535583  
     263A      4.541037   264A      4.565946   265A      4.565951  
     266A      4.640341   267A      4.658685   268A      4.658698  
     269A      4.691204   270A      4.731022   271A      4.775464  
     272A      4.775466   273A      4.814074   274A      4.814077  
     275A      4.856706   276A      4.856710   277A      4.865715  
     278A      4.867695   279A      4.880691   280A      4.889488  
     281A      4.902780   282A      4.903291   283A      4.903456  
     284A      4.946586   285A      4.946588   286A      4.948151  
     287A      4.948154   288A      4.949085   289A      4.990143  
     290A      4.990143   291A      5.000122   292A      5.041037  
     293A      5.041040   294A      5.070689   295A      5.087630  
     296A      5.087633   297A      5.116983   298A      5.116990  
     299A      5.164776   300A      5.169315   301A      5.169316  
     302A      5.202194   303A      5.203400   304A      5.203433  
     305A      5.245941   306A      5.245951   307A      5.264018  
     308A      5.264020   309A      5.280848   310A      5.327790  
     311A      5.374741   312A      5.374742   313A      5.430926  
     314A      5.440587   315A      5.440623   316A      5.498271  
     317A      5.553741   318A      5.553774   319A      5.602328  
     320A      5.647586   321A      5.647587   322A      5.672505  
     323A      5.672506   324A      5.726593   325A      5.726594  
     326A      5.755326   327A      5.823314   328A      5.921775  
     329A      5.975214   330A      6.075155   331A      6.075156  
     332A      6.105807   333A      6.116421   334A      6.116430  
     335A      6.193679   336A      6.193681   337A      6.213102  
     338A      6.300100   339A      6.300100   340A      6.322456  
     341A      6.487882   342A      6.565440   343A      6.573521  
     344A      6.573522   345A      6.582903   346A      6.676563  
     347A      6.676564   348A      7.253458   349A      7.253461  
     350A      7.298790   351A      7.298791   352A      7.323867  
     353A      7.323962   354A      7.501136   355A      7.501138  
     356A      7.765719   357A      7.892832   358A      7.892837  
     359A      7.928770   360A      7.966152   361A      8.118660  
     362A      8.118665   363A      8.218914   364A      8.218916  
     365A      8.563768   366A      8.597316   367A     11.047035  
     368A     11.167990   369A     11.167992   370A     11.185558  
     371A     11.185560   372A     11.798840   373A     35.792574  
     374A     35.792586   375A     35.990856   376A     44.178131  
     377A     66.945669   378A     67.040586   379A     67.040588  
     380A     67.133131   381A     67.133133   382A     67.974773  
     383A    119.061538  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359345537090

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6410117086420541
    Two-Electron Energy =                 227.8974182532710984
    Total Energy =                       -296.7435934553709558



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -108.6593      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   113.0042      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     4.3450      Y:     0.0075      Z:     0.0130     Total:     4.3450

  Dipole Moment: [D]
     X:    11.0438      Y:     0.0191      Z:     0.0331     Total:    11.0438


*** tstop() called on g11 at Thu Nov  8 16:10:41 2018
Module time:
	user time   =      67.73 seconds =       1.13 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =     862.33 seconds =      14.37 minutes
	system time =      12.18 seconds =       0.20 minutes
	total time  =        256 seconds =       4.27 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:10:41 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435934553708989 [Eh]
	 Singles Energy            =      -0.0000000000000433 [Eh]
	 Same-Spin Energy          =      -0.2147333110875749 [Eh]
	 Opposite-Spin Energy      =      -0.3897282279303071 [Eh]
	 Correlation Energy        =      -0.6044615390179253 [Eh]
	 Total Energy              =    -297.3480549943888036 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0715777703625250 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4676738735163686 [Eh]
	 SCS Correlation Energy    =      -0.5392516438789369 [Eh]
	 SCS Total Energy          =    -297.2828450992498119 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:10:45 2018
Module time:
	user time   =      12.99 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     875.33 seconds =      14.59 minutes
	system time =      12.65 seconds =       0.21 minutes
	total time  =        260 seconds =       4.33 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34805499438880)

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


*** tstart() called on g11
*** at Thu Nov  8 16:10:45 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02213  C =      0.02213 [cm^-1]
  Rotational constants: A =   2798.54128  B =    663.55217  C =    663.55111 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.6445348002E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24410054974811   -2.35244e+02   2.65007e-02 
   @DF-RHF iter   1:  -230.69362962100206    4.55047e+00   1.70573e-03 
   @DF-RHF iter   2:  -230.77450661815297   -8.08770e-02   4.67562e-04 DIIS
   @DF-RHF iter   3:  -230.78039396794415   -5.88735e-03   1.66847e-04 DIIS
   @DF-RHF iter   4:  -230.78125282442804   -8.58856e-04   5.16056e-05 DIIS
   @DF-RHF iter   5:  -230.78134255206578   -8.97276e-05   1.20595e-05 DIIS
   @DF-RHF iter   6:  -230.78135225741781   -9.70535e-06   3.36405e-06 DIIS
   @DF-RHF iter   7:  -230.78135305026947   -7.92852e-07   6.20922e-07 DIIS
   @DF-RHF iter   8:  -230.78135307588721   -2.56177e-08   1.58018e-07 DIIS
   @DF-RHF iter   9:  -230.78135307698213   -1.09492e-09   5.55248e-08 DIIS
   @DF-RHF iter  10:  -230.78135307710127   -1.19144e-10   1.26908e-08 DIIS
   @DF-RHF iter  11:  -230.78135307710494   -3.66640e-12   3.42336e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241447     2A    -11.240911     3A    -11.240911  
       4A    -11.239750     5A    -11.239750     6A    -11.239181  
       7A     -1.141345     8A     -1.008947     9A     -1.008947  
      10A     -0.819686    11A     -0.819686    12A     -0.702335  
      13A     -0.642728    14A     -0.613947    15A     -0.584266  
      16A     -0.584266    17A     -0.496696    18A     -0.493468  
      19A     -0.493468    20A     -0.334751    21A     -0.334750  

    Virtual:                                                              

      22A      0.040399    23A      0.053712    24A      0.053712  
      25A      0.074984    26A      0.105505    27A      0.105506  
      28A      0.105883    29A      0.105883    30A      0.112041  
      31A      0.112041    32A      0.129311    33A      0.136077  
      34A      0.152398    35A      0.191782    36A      0.191782  
      37A      0.197530    38A      0.212486    39A      0.215916  
      40A      0.215917    41A      0.231552    42A      0.231554  
      43A      0.244505    44A      0.244506    45A      0.255996  
      46A      0.255996    47A      0.276152    48A      0.277775  
      49A      0.285768    50A      0.285768    51A      0.296218  
      52A      0.298968    53A      0.329489    54A      0.329489  
      55A      0.337216    56A      0.337217    57A      0.341925  
      58A      0.341931    59A      0.342473    60A      0.373243  
      61A      0.373245    62A      0.382238    63A      0.382241  
      64A      0.388643    65A      0.394979    66A      0.399667  
      67A      0.410105    68A      0.430149    69A      0.430149  
      70A      0.434039    71A      0.437786    72A      0.453020  
      73A      0.453023    74A      0.458217    75A      0.469989  
      76A      0.469990    77A      0.473159    78A      0.483198  
      79A      0.483199    80A      0.507129    81A      0.507129  
      82A      0.519934    83A      0.532980    84A      0.535967  
      85A      0.535988    86A      0.539823    87A      0.561254  
      88A      0.561255    89A      0.574893    90A      0.574894  
      91A      0.583455    92A      0.591398    93A      0.591399  
      94A      0.608867    95A      0.608868    96A      0.617305  
      97A      0.617305    98A      0.634393    99A      0.634394  
     100A      0.651607   101A      0.676914   102A      0.688881  
     103A      0.688886   104A      0.693008   105A      0.696537  
     106A      0.727957   107A      0.783300   108A      0.783301  
     109A      0.799657   110A      0.800138   111A      0.800147  
     112A      0.801036   113A      0.806526   114A      0.806840  
     115A      0.823175   116A      0.823176   117A      0.825606  
     118A      0.825610   119A      0.845450   120A      0.845450  
     121A      0.882133   122A      0.882133   123A      0.883048  
     124A      0.887263   125A      0.900996   126A      0.900997  
     127A      0.910558   128A      0.911186   129A      0.911198  
     130A      0.953313   131A      0.953346   132A      0.960568  
     133A      0.960570   134A      0.965454   135A      0.968738  
     136A      1.055454   137A      1.055510   138A      1.058272  
     139A      1.083055   140A      1.105088   141A      1.117111  
     142A      1.117118   143A      1.123607   144A      1.139077  
     145A      1.142533   146A      1.142537   147A      1.223593  
     148A      1.223608   149A      1.267750   150A      1.278003  
     151A      1.280589   152A      1.308783   153A      1.308791  
     154A      1.381694   155A      1.381695   156A      1.422102  
     157A      1.422105   158A      1.436042   159A      1.436043  
     160A      1.467746   161A      1.518463   162A      1.518501  
     163A      1.556916   164A      1.563773   165A      1.601678  
     166A      1.601681   167A      1.626783   168A      1.626784  
     169A      1.656082   170A      1.669589   171A      1.669589  
     172A      1.676841   173A      1.676843   174A      1.704748  
     175A      1.734054   176A      1.734054   177A      1.808435  
     178A      1.843192   179A      1.843193   180A      1.876627  
     181A      1.886839   182A      1.929213   183A      1.961676  
     184A      1.961685   185A      1.964116   186A      1.964120  
     187A      2.024230   188A      2.024242   189A      2.043804  
     190A      2.049404   191A      2.049410   192A      2.055743  
     193A      2.081729   194A      2.133853   195A      2.135186  
     196A      2.186912   197A      2.186922   198A      2.197702  
     199A      2.197704   200A      2.218679   201A      2.240894  
     202A      2.240903   203A      2.307861   204A      2.350401  
     205A      2.350411   206A      2.376730   207A      2.376732  
     208A      2.394592   209A      2.403585   210A      2.403590  
     211A      2.451590   212A      2.462607   213A      2.465022  
     214A      2.465026   215A      2.495745   216A      2.495785  
     217A      2.522654   218A      2.655420   219A      2.655429  
     220A      2.657877   221A      2.684387   222A      2.691438  
     223A      2.691439   224A      2.757433   225A      2.757463  
     226A      2.799501   227A      2.886788   228A      2.886792  
     229A      2.955616   230A      3.010603   231A      3.026340  
     232A      3.026341   233A      3.080783   234A      3.080785  
     235A      3.124332   236A      3.148819   237A      3.148839  
     238A      3.181065   239A      3.225119   240A      3.225121  
     241A      3.255040   242A      3.255041   243A      3.266471  
     244A      3.345647   245A      3.434543   246A      3.468881  
     247A      3.468892   248A      3.470291   249A      3.470635  
     250A      3.470636   251A      3.481953   252A      3.481954  
     253A      3.512635   254A      3.564390   255A      3.564391  
     256A      3.641997   257A      3.641998   258A      3.656107  
     259A      3.656121   260A      3.673939   261A      3.673959  
     262A      3.690846   263A      3.712519   264A      3.728655  
     265A      3.728657   266A      3.746170   267A      3.751938  
     268A      3.779941   269A      3.779942   270A      3.808185  
     271A      3.808590   272A      3.808591   273A      3.868148  
     274A      3.870697   275A      3.870709   276A      3.873352  
     277A      3.873378   278A      3.934883   279A      3.951170  
     280A      3.962155   281A      4.028236   282A      4.033490  
     283A      4.033506   284A      4.054864   285A      4.075757  
     286A      4.113742   287A      4.113752   288A      4.132173  
     289A      4.146204   290A      4.180995   291A      4.180999  
     292A      4.196769   293A      4.196791   294A      4.256041  
     295A      4.256041   296A      4.267451   297A      4.337958  
     298A      4.337958   299A      4.403768   300A      4.403773  
     301A      4.473261   302A      4.473263   303A      4.532267  
     304A      4.543924   305A      4.546871   306A      4.549591  
     307A      4.581131   308A      4.581133   309A      4.608831  
     310A      4.608832   311A      4.609869   312A      4.609870  
     313A      4.691648   314A      4.691656   315A      4.707765  
     316A      4.718719   317A      4.718724   318A      4.726647  
     319A      4.821264   320A      4.821265   321A      4.924291  
     322A      4.997995   323A      5.040572   324A      5.040574  
     325A      5.050417   326A      5.102091   327A      5.102092  
     328A      5.149413   329A      5.172663   330A      5.172669  
     331A      5.181863   332A      5.181865   333A      5.202918  
     334A      5.272521   335A      5.329026   336A      5.329028  
     337A      5.347880   338A      5.560052   339A      5.560052  
     340A      5.577361   341A      5.577362   342A      5.740371  
     343A      5.740373   344A      5.750112   345A      5.751813  
     346A      5.878209   347A      5.988442   348A      5.988444  
     349A      6.076982   350A      6.136837   351A      6.136837  
     352A      6.218052   353A      6.496357   354A      6.496358  
     355A      6.668833   356A      7.200889   357A     10.238687  
     358A     10.281116   359A     10.299648   360A     10.299657  
     361A     10.302456   362A     10.381158   363A     10.381172  
     364A     10.638513   365A     10.638532   366A     10.842494  
     367A     12.811935   368A     12.811950   369A     12.927970  
     370A     12.928001   371A     12.943643   372A     17.480003  
     373A     24.209793   374A     24.304173   375A     24.304174  
     376A     24.387988   377A     24.387991   378A     25.183641  
     379A     84.498180   380A     84.498194   381A     84.713680  
     382A     88.763620   383A    289.408018  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78135307710494

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7109524687390376
    Two-Electron Energy =                 277.3342368836013634
    Total Energy =                       -230.7813530771049386



Properties 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:    -0.0124      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0124      Y:     0.0000      Z:     0.0000     Total:     0.0124

  Dipole Moment: [D]
     X:    -0.0316      Y:     0.0000      Z:     0.0001     Total:     0.0316


*** tstop() called on g11 at Thu Nov  8 16:11:03 2018
Module time:
	user time   =      63.36 seconds =       1.06 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =     938.72 seconds =      15.65 minutes
	system time =      13.40 seconds =       0.22 minutes
	total time  =        278 seconds =       4.63 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:11:03 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7813530771049386 [Eh]
	 Singles Energy            =      -0.0000000000000314 [Eh]
	 Same-Spin Energy          =      -0.2504088378881993 [Eh]
	 Opposite-Spin Energy      =      -0.8168243815837967 [Eh]
	 Correlation Energy        =      -1.0672332194720275 [Eh]
	 Total Energy              =    -231.8485862965769684 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834696126293998 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9801892579005560 [Eh]
	 SCS Correlation Energy    =      -1.0636588705299874 [Eh]
	 SCS Total Energy          =    -231.8450119476349300 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:11:08 2018
Module time:
	user time   =      15.08 seconds =       0.25 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     953.81 seconds =      15.90 minutes
	system time =      13.90 seconds =       0.23 minutes
	total time  =        283 seconds =       4.72 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84858629657697)

   ==> 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 g11
*** at Thu Nov  8 16:11:08 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02213  C =      0.02213 [cm^-1]
  Rotational constants: A =   2798.54128  B =    663.55217  C =    663.55111 [MHz]
  Nuclear repulsion =  401.556589140852964

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.6445348002E-07.
  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:    95.62825536553349    9.56283e+01   1.50971e-01 
   @DF-RHF iter   1:  -313.30924848993260   -4.08938e+02   6.01318e-02 
   @DF-RHF iter   2:  -158.20506288468866    1.55104e+02   8.88350e-02 DIIS
   @DF-RHF iter   3:  -411.09971924514275   -2.52895e+02   9.34519e-02 DIIS
   @DF-RHF iter   4:  -476.72289436124652   -6.56232e+01   6.52620e-02 DIIS
   @DF-RHF iter   5:  -521.01006133572537   -4.42872e+01   2.23583e-02 DIIS
   @DF-RHF iter   6:  -525.47727789471037   -4.46722e+00   1.04634e-02 DIIS
   @DF-RHF iter   7:  -527.07160949243598   -1.59433e+00   3.97403e-03 DIIS
   @DF-RHF iter   8:  -527.30678650731465   -2.35177e-01   9.10836e-04 DIIS
   @DF-RHF iter   9:  -527.31745569484440   -1.06692e-02   2.17767e-04 DIIS
   @DF-RHF iter  10:  -527.31830955399937   -8.53859e-04   6.82864e-05 DIIS
   @DF-RHF iter  11:  -527.31849302894420   -1.83475e-04   1.91199e-05 DIIS
   @DF-RHF iter  12:  -527.31850923714603   -1.62082e-05   1.05222e-05 DIIS
   @DF-RHF iter  13:  -527.31851277497526   -3.53783e-06   2.73952e-06 DIIS
   @DF-RHF iter  14:  -527.31851353923594   -7.64261e-07   9.50244e-07 DIIS
   @DF-RHF iter  15:  -527.31851364195359   -1.02718e-07   3.79732e-07 DIIS
   @DF-RHF iter  16:  -527.31851366660726   -2.46537e-08   1.58332e-07 DIIS
   @DF-RHF iter  17:  -527.31851366956641   -2.95915e-09   6.34206e-08 DIIS
   @DF-RHF iter  18:  -527.31851367034517   -7.78755e-10   2.67512e-08 DIIS
   @DF-RHF iter  19:  -527.31851367042066   -7.54881e-11   1.10345e-08 DIIS
   @DF-RHF iter  20:  -527.31851367043998   -1.93268e-11   4.10326e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.104721     2A    -11.104168     3A    -11.104151  
       4A    -11.103016     5A    -11.102998     6A    -11.102416  
       7A     -7.444699     8A     -5.294060     9A     -5.292396  
      10A     -5.292396    11A     -1.988794    12A     -1.988557  
      13A     -1.988556    14A     -1.986714    15A     -1.986714  
      16A     -1.017316    17A     -0.878451    18A     -0.878450  
      19A     -0.687133    20A     -0.687133    21A     -0.631378  
      22A     -0.567592    23A     -0.511108    24A     -0.479511  
      25A     -0.454093    26A     -0.454092    27A     -0.361434  
      28A     -0.361434    29A     -0.360347    30A     -0.241962  
      31A     -0.241962    32A     -0.077719    33A     -0.077707  
      34A     -0.062173  

    Virtual:                                                              

      35A      0.168555    36A      0.171243    37A      0.171243  
      38A      0.184248    39A      0.205515    40A      0.205515  
      41A      0.206738    42A      0.206738    43A      0.234566  
      44A      0.238216    45A      0.238217    46A      0.262677  
      47A      0.310949    48A      0.312653    49A      0.312656  
      50A      0.322816    51A      0.346102    52A      0.346102  
      53A      0.369313    54A      0.369315    55A      0.371566  
      56A      0.379295    57A      0.379296    58A      0.397129  
      59A      0.397239    60A      0.397254    61A      0.402751  
      62A      0.410116    63A      0.410116    64A      0.419564  
      65A      0.436962    66A      0.436962    67A      0.437793  
      68A      0.448581    69A      0.448581    70A      0.452004  
      71A      0.452004    72A      0.500307    73A      0.502903  
      74A      0.502914    75A      0.515911    76A      0.523445  
      77A      0.530929    78A      0.532300    79A      0.532301  
      80A      0.536930    81A      0.555992    82A      0.557414  
      83A      0.557414    84A      0.575893    85A      0.578171  
      86A      0.578174    87A      0.594117    88A      0.594118  
      89A      0.612272    90A      0.612274    91A      0.625442  
      92A      0.634568    93A      0.634570    94A      0.639498  
      95A      0.661102    96A      0.682550    97A      0.682550  
      98A      0.686594    99A      0.686594   100A      0.686796  
     101A      0.691785   102A      0.705550   103A      0.705551  
     104A      0.705703   105A      0.705704   106A      0.716925  
     107A      0.716925   108A      0.734234   109A      0.734235  
     110A      0.768672   111A      0.770358   112A      0.770359  
     113A      0.786978   114A      0.789002   115A      0.818152  
     116A      0.825939   117A      0.825944   118A      0.842995  
     119A      0.843002   120A      0.863657   121A      0.920836  
     122A      0.920840   123A      0.925488   124A      0.926347  
     125A      0.928418   126A      0.943200   127A      0.943201  
     128A      0.966257   129A      0.966257   130A      0.971204  
     131A      0.973121   132A      0.973139   133A      1.010428  
     134A      1.011218   135A      1.011223   136A      1.024294  
     137A      1.024295   138A      1.036591   139A      1.036629  
     140A      1.036720   141A      1.039060   142A      1.057745  
     143A      1.057751   144A      1.094951   145A      1.113074  
     146A      1.144982   147A      1.144988   148A      1.165524  
     149A      1.199010   150A      1.210029   151A      1.220648  
     152A      1.220651   153A      1.239280   154A      1.244793  
     155A      1.244794   156A      1.247710   157A      1.247713  
     158A      1.306388   159A      1.314106   160A      1.400239  
     161A      1.400466   162A      1.400474   163A      1.469565  
     164A      1.469614   165A      1.476356   166A      1.476966  
     167A      1.541599   168A      1.541616   169A      1.547427  
     170A      1.547428   171A      1.554543   172A      1.562860  
     173A      1.562861   174A      1.616740   175A      1.625646  
     176A      1.625819   177A      1.635179   178A      1.674808  
     179A      1.674821   180A      1.694201   181A      1.727691  
     182A      1.727696   183A      1.741568   184A      1.755801  
     185A      1.755801   186A      1.811104   187A      1.811104  
     188A      1.819962   189A      1.819964   190A      1.831013  
     191A      1.909986   192A      1.909987   193A      1.942367  
     194A      1.958835   195A      1.969532   196A      1.969551  
     197A      2.009078   198A      2.027802   199A      2.055111  
     200A      2.055115   201A      2.089670   202A      2.089672  
     203A      2.160403   204A      2.165393   205A      2.165396  
     206A      2.193869   207A      2.193877   208A      2.230927  
     209A      2.253502   210A      2.253566   211A      2.253845  
     212A      2.285347   213A      2.285347   214A      2.331825  
     215A      2.336561   216A      2.336567   217A      2.348062  
     218A      2.358032   219A      2.358068   220A      2.378995  
     221A      2.379005   222A      2.414332   223A      2.493511  
     224A      2.493513   225A      2.545424   226A      2.545428  
     227A      2.590586   228A      2.640402   229A      2.766152  
     230A      2.816459   231A      2.819079   232A      2.819080  
     233A      2.847922   234A      2.847932   235A      2.873138  
     236A      3.009186   237A      3.009192   238A      3.083903  
     239A      3.085926   240A      3.157516   241A      3.157516  
     242A      3.201855   243A      3.201855   244A      3.252694  
     245A      3.260483   246A      3.260496   247A      3.277062  
     248A      3.347135   249A      3.347136   250A      3.384435  
     251A      3.384438   252A      3.390330   253A      3.475318  
     254A      3.548726   255A      3.575246   256A      3.575249  
     257A      3.579624   258A      3.579632   259A      3.589405  
     260A      3.614411   261A      3.614412   262A      3.623896  
     263A      3.649903   264A      3.649906   265A      3.652400  
     266A      3.652402   267A      3.705464   268A      3.705465  
     269A      3.727563   270A      3.742147   271A      3.772768  
     272A      3.772786   273A      3.805931   274A      3.823276  
     275A      3.845943   276A      3.849353   277A      3.849355  
     278A      3.882032   279A      3.882033   280A      3.893478  
     281A      3.916381   282A      3.916383   283A      3.936869  
     284A      3.972770   285A      3.972773   286A      4.001664  
     287A      4.001668   288A      4.041224   289A      4.062392  
     290A      4.062396   291A      4.067863   292A      4.081703  
     293A      4.103641   294A      4.112607   295A      4.143037  
     296A      4.143075   297A      4.159936   298A      4.185872  
     299A      4.207404   300A      4.211166   301A      4.211203  
     302A      4.262161   303A      4.262167   304A      4.273950  
     305A      4.275566   306A      4.319703   307A      4.319710  
     308A      4.346047   309A      4.346075   310A      4.386108  
     311A      4.386109   312A      4.423259   313A      4.470301  
     314A      4.470301   315A      4.540911   316A      4.540922  
     317A      4.603496   318A      4.603499   319A      4.660989  
     320A      4.674438   321A      4.677957   322A      4.712121  
     323A      4.712122   324A      4.714185   325A      4.744211  
     326A      4.744211   327A      4.745038   328A      4.745039  
     329A      4.831178   330A      4.831187   331A      4.836318  
     332A      4.849328   333A      4.849329   334A      4.953598  
     335A      4.953600   336A      5.057246   337A      5.116995  
     338A      5.171759   339A      5.171760   340A      5.181352  
     341A      5.232779   342A      5.232783   343A      5.282192  
     344A      5.303675   345A      5.303681   346A      5.319835  
     347A      5.319851   348A      5.333496   349A      5.406159  
     350A      5.459602   351A      5.459604   352A      5.478092  
     353A      5.512273   354A      5.691416   355A      5.691417  
     356A      5.707575   357A      5.707576   358A      5.871919  
     359A      5.871922   360A      5.880599   361A      5.881648  
     362A      6.008916   363A      6.120470   364A      6.120471  
     365A      6.210932   366A      6.268453   367A      6.268454  
     368A      6.348680   369A      6.628851   370A      6.628851  
     371A      6.799494   372A      7.333443   373A     24.343933  
     374A     24.440061   375A     24.440061   376A     24.523958  
     377A     24.523960   378A     25.319584   379A     35.814532  
     380A     35.814544   381A     36.011345   382A     44.199359  
     383A    119.084855  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.31851367043998

   => Energetics <=

    Nuclear Repulsion Energy =            401.5565891408529637
    One-Electron Energy =               -1639.9195073659984700
    Two-Electron Energy =                 711.0444045547054657
    Total Energy =                       -527.3185136704399838



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -108.6593      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   112.9862      Y:     0.1943      Z:     0.3366

  Dipole Moment: [e a0]
     X:     4.3270      Y:     0.0063      Z:     0.0110     Total:     4.3270

  Dipole Moment: [D]
     X:    10.9981      Y:     0.0161      Z:     0.0279     Total:    10.9981


*** tstop() called on g11 at Thu Nov  8 16:11:32 2018
Module time:
	user time   =      85.86 seconds =       1.43 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    1039.70 seconds =      17.33 minutes
	system time =      14.94 seconds =       0.25 minutes
	total time  =        307 seconds =       5.12 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:11:32 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.3185136704399838 [Eh]
	 Singles Energy            =      -0.0000000000003260 [Eh]
	 Same-Spin Energy          =      -0.4949937803377301 [Eh]
	 Opposite-Spin Energy      =      -1.2410618525782966 [Eh]
	 Correlation Energy        =      -1.7360556329163526 [Eh]
	 Total Energy              =    -529.0545693033562884 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1649979267792434 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4892742230939560 [Eh]
	 SCS Correlation Energy    =      -1.6542721498735253 [Eh]
	 SCS Total Energy          =    -528.9727858203135611 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:11:37 2018
Module time:
	user time   =      18.51 seconds =       0.31 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1058.21 seconds =      17.64 minutes
	system time =      15.57 seconds =       0.26 minutes
	total time  =        312 seconds =       5.20 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.05456930335629)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.196641290966        0.000000000000        0.000000000000
        2     -529.054569303356       89.151521908833       89.151521908833

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.3    89.151522
Molecule: Setting geometry variable R to 2.778489
Molecule: Setting geometry variable A to 59.743563


   ===> 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 g11
*** at Thu Nov  8 16:11:38 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02053  C =      0.02053 [cm^-1]
  Rotational constants: A =   2798.53947  B =    615.36150  C =    615.36068 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.7626320692E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76929324481040    3.52769e+02   1.51464e-01 
   @DF-RHF iter   1:   -56.67935178181651   -4.09449e+02   7.01825e-02 
   @DF-RHF iter   2:  -256.59955995595692   -1.99920e+02   4.97291e-02 DIIS
   @DF-RHF iter   3:  -294.30766793662849   -3.77081e+01   1.31403e-02 DIIS
   @DF-RHF iter   4:  -296.69493238214369   -2.38726e+00   1.39895e-03 DIIS
   @DF-RHF iter   5:  -296.74031565332422   -4.53833e-02   5.27399e-04 DIIS
   @DF-RHF iter   6:  -296.74342088491522   -3.10523e-03   1.23367e-04 DIIS
   @DF-RHF iter   7:  -296.74355978888349   -1.38904e-04   5.03966e-05 DIIS
   @DF-RHF iter   8:  -296.74358823197849   -2.84431e-05   9.66271e-06 DIIS
   @DF-RHF iter   9:  -296.74359029938176   -2.06740e-06   1.01025e-06 DIIS
   @DF-RHF iter  10:  -296.74359040445557   -1.05074e-07   2.51027e-07 DIIS
   @DF-RHF iter  11:  -296.74359040956324   -5.10767e-09   4.61535e-08 DIIS
   @DF-RHF iter  12:  -296.74359040972269   -1.59446e-10   1.69224e-08 DIIS
   @DF-RHF iter  13:  -296.74359040973252   -9.83391e-12   3.63548e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464682     2A     -5.312865     3A     -5.312865  
       4A     -5.312859     5A     -2.006758     6A     -2.006758  
       7A     -2.006757     8A     -2.006757     9A     -2.006754  
      10A     -0.607700    11A     -0.126075    12A     -0.126075  
      13A     -0.126050  

    Virtual:                                                              

      14A      0.163059    15A      0.165208    16A      0.173664  
      17A      0.173665    18A      0.191386    19A      0.191386  
      20A      0.206996    21A      0.206996    22A      0.238981  
      23A      0.241005    24A      0.304235    25A      0.304235  
      26A      0.308377    27A      0.339647    28A      0.339650  
      29A      0.343505    30A      0.345477    31A      0.345478  
      32A      0.347799    33A      0.359827    34A      0.359827  
      35A      0.367879    36A      0.382890    37A      0.382891  
      38A      0.389751    39A      0.389751    40A      0.409822  
      41A      0.417525    42A      0.417525    43A      0.425656  
      44A      0.425657    45A      0.439290    46A      0.444812  
      47A      0.465042    48A      0.479129    49A      0.479129  
      50A      0.487411    51A      0.506561    52A      0.506567  
      53A      0.520054    54A      0.520054    55A      0.537925  
      56A      0.547551    57A      0.556735    58A      0.556740  
      59A      0.557497    60A      0.561229    61A      0.561230  
      62A      0.584118    63A      0.593641    64A      0.616441  
      65A      0.616441    66A      0.618355    67A      0.618358  
      68A      0.623484    69A      0.643325    70A      0.660578  
      71A      0.660579    72A      0.663171    73A      0.663171  
      74A      0.673886    75A      0.684280    76A      0.684281  
      77A      0.688754    78A      0.688755    79A      0.696508  
      80A      0.696508    81A      0.727085    82A      0.731604  
      83A      0.731605    84A      0.745789    85A      0.745789  
      86A      0.747668    87A      0.768377    88A      0.768377  
      89A      0.773432    90A      0.799538    91A      0.828698  
      92A      0.844137    93A      0.851381    94A      0.851386  
      95A      0.858899    96A      0.858902    97A      0.878217  
      98A      0.885310    99A      0.890271   100A      0.892179  
     101A      0.892186   102A      0.914485   103A      0.914514  
     104A      0.915563   105A      0.940133   106A      0.940134  
     107A      0.947573   108A      0.947574   109A      0.956368  
     110A      0.956369   111A      1.002010   112A      1.045976  
     113A      1.045976   114A      1.113904   115A      1.164563  
     116A      1.164610   117A      1.172078   118A      1.199188  
     119A      1.204645   120A      1.204648   121A      1.207759  
     122A      1.286855   123A      1.295820   124A      1.314583  
     125A      1.314583   126A      1.326095   127A      1.370741  
     128A      1.378617   129A      1.378624   130A      1.380712  
     131A      1.380731   132A      1.429055   133A      1.438426  
     134A      1.438471   135A      1.439892   136A      1.439895  
     137A      1.443221   138A      1.475085   139A      1.501348  
     140A      1.543783   141A      1.543784   142A      1.556804  
     143A      1.570639   144A      1.570640   145A      1.581641  
     146A      1.604731   147A      1.605125   148A      1.605232  
     149A      1.619871   150A      1.619879   151A      1.643171  
     152A      1.658566   153A      1.658582   154A      1.690835  
     155A      1.690835   156A      1.701184   157A      1.727201  
     158A      1.754937   159A      1.754938   160A      1.758726  
     161A      1.758731   162A      1.761502   163A      1.761507  
     164A      1.772398   165A      1.814435   166A      1.814455  
     167A      1.827221   168A      1.827240   169A      1.877450  
     170A      1.882765   171A      1.882769   172A      2.004508  
     173A      2.017108   174A      2.034920   175A      2.034925  
     176A      2.055335   177A      2.055958   178A      2.055959  
     179A      2.128276   180A      2.128285   181A      2.158800  
     182A      2.185104   183A      2.185114   184A      2.226526  
     185A      2.246266   186A      2.246280   187A      2.254089  
     188A      2.254100   189A      2.260616   190A      2.300737  
     191A      2.354800   192A      2.354813   193A      2.356877  
     194A      2.356890   195A      2.362236   196A      2.407304  
     197A      2.457529   198A      2.457533   199A      2.479015  
     200A      2.498247   201A      2.538008   202A      2.538017  
     203A      2.594082   204A      2.594083   205A      2.760017  
     206A      2.762374   207A      2.762375   208A      2.934842  
     209A      2.973933   210A      2.973933   211A      2.979807  
     212A      2.979808   213A      3.444428   214A      3.507788  
     215A      3.636647   216A      3.637211   217A      3.658922  
     218A      3.744230   219A      3.764886   220A      3.764888  
     221A      3.783175   222A      3.789112   223A      3.789123  
     224A      3.794847   225A      3.794853   226A      3.821889  
     227A      3.847225   228A      3.848767   229A      3.849067  
     230A      3.931867   231A      3.931951   232A      3.955686  
     233A      3.960541   234A      3.960551   235A      4.004231  
     236A      4.004234   237A      4.054597   238A      4.136900  
     239A      4.136902   240A      4.207876   241A      4.207877  
     242A      4.216362   243A      4.292507   244A      4.292548  
     245A      4.293336   246A      4.297915   247A      4.297917  
     248A      4.323627   249A      4.323631   250A      4.328965  
     251A      4.360906   252A      4.379206   253A      4.379215  
     254A      4.410608   255A      4.410609   256A      4.435938  
     257A      4.435940   258A      4.447401   259A      4.447878  
     260A      4.474245   261A      4.526437   262A      4.526440  
     263A      4.542216   264A      4.561294   265A      4.561301  
     266A      4.636841   267A      4.636860   268A      4.639519  
     269A      4.681823   270A      4.727727   271A      4.772379  
     272A      4.772382   273A      4.799335   274A      4.799341  
     275A      4.849014   276A      4.849023   277A      4.856939  
     278A      4.864858   279A      4.877203   280A      4.884005  
     281A      4.896008   282A      4.896065   283A      4.897618  
     284A      4.923210   285A      4.927042   286A      4.927044  
     287A      4.943917   288A      4.943918   289A      4.988067  
     290A      4.988070   291A      4.995821   292A      5.036583  
     293A      5.036588   294A      5.068126   295A      5.082787  
     296A      5.082790   297A      5.103593   298A      5.103600  
     299A      5.162169   300A      5.165067   301A      5.165068  
     302A      5.195739   303A      5.198730   304A      5.198733  
     305A      5.232607   306A      5.232614   307A      5.256706  
     308A      5.256708   309A      5.275313   310A      5.298247  
     311A      5.370400   312A      5.370401   313A      5.403177  
     314A      5.403191   315A      5.426342   316A      5.495235  
     317A      5.534635   318A      5.552234   319A      5.552347  
     320A      5.632182   321A      5.632182   322A      5.668211  
     323A      5.668212   324A      5.720775   325A      5.720777  
     326A      5.739177   327A      5.818369   328A      5.913451  
     329A      5.972073   330A      6.071332   331A      6.071333  
     332A      6.102084   333A      6.104330   334A      6.104335  
     335A      6.190398   336A      6.190400   337A      6.209485  
     338A      6.295511   339A      6.295511   340A      6.319286  
     341A      6.471240   342A      6.558358   343A      6.558361  
     344A      6.561273   345A      6.579783   346A      6.672593  
     347A      6.672594   348A      7.246119   349A      7.246121  
     350A      7.294276   351A      7.294277   352A      7.317604  
     353A      7.320795   354A      7.497587   355A      7.497588  
     356A      7.758926   357A      7.889324   358A      7.889328  
     359A      7.924417   360A      7.962289   361A      8.113805  
     362A      8.113810   363A      8.213222   364A      8.213224  
     365A      8.559490   366A      8.594059   367A     11.043842  
     368A     11.163048   369A     11.163050   370A     11.181625  
     371A     11.181626   372A     11.794010   373A     35.767957  
     374A     35.767969   375A     35.949157   376A     44.135217  
     377A     66.943417   378A     67.036158   379A     67.036160  
     380A     67.128054   381A     67.128056   382A     67.970156  
     383A    119.050765  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359040973252

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6412685797902213
    Two-Electron Energy =                 227.8976781700577021
    Total Energy =                       -296.7435904097325192



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -113.3836      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   117.9178      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     4.5343      Y:     0.0075      Z:     0.0130     Total:     4.5343

  Dipole Moment: [D]
     X:    11.5249      Y:     0.0191      Z:     0.0331     Total:    11.5250


*** tstop() called on g11 at Thu Nov  8 16:11:57 2018
Module time:
	user time   =      63.45 seconds =       1.06 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    1122.43 seconds =      18.71 minutes
	system time =      16.06 seconds =       0.27 minutes
	total time  =        332 seconds =       5.53 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:11:57 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435904097325192 [Eh]
	 Singles Energy            =      -0.0000000000000502 [Eh]
	 Same-Spin Energy          =      -0.2144695355271594 [Eh]
	 Opposite-Spin Energy      =      -0.3888357856384997 [Eh]
	 Correlation Energy        =      -0.6033053211657093 [Eh]
	 Total Energy              =    -297.3468957308982112 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0714898451757198 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4666029427661997 [Eh]
	 SCS Correlation Energy    =      -0.5380927879419697 [Eh]
	 SCS Total Energy          =    -297.2816831976745107 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:12:01 2018
Module time:
	user time   =      13.38 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1135.82 seconds =      18.93 minutes
	system time =      16.53 seconds =       0.28 minutes
	total time  =        336 seconds =       5.60 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34689573089821)

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


*** tstart() called on g11
*** at Thu Nov  8 16:12:01 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02053  C =      0.02053 [cm^-1]
  Rotational constants: A =   2798.53947  B =    615.36150  C =    615.36068 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.7626320692E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24608302387318   -2.35246e+02   2.62536e-02 
   @DF-RHF iter   1:  -230.69380690544435    4.55228e+00   1.70625e-03 
   @DF-RHF iter   2:  -230.77475098081510   -8.09441e-02   4.67874e-04 DIIS
   @DF-RHF iter   3:  -230.78064205967124   -5.89108e-03   1.66980e-04 DIIS
   @DF-RHF iter   4:  -230.78150222145581   -8.60162e-04   5.16257e-05 DIIS
   @DF-RHF iter   5:  -230.78159197771623   -8.97563e-05   1.20640e-05 DIIS
   @DF-RHF iter   6:  -230.78160169049335   -9.71278e-06   3.36412e-06 DIIS
   @DF-RHF iter   7:  -230.78160248361274   -7.93119e-07   6.18597e-07 DIIS
   @DF-RHF iter   8:  -230.78160250921397   -2.56012e-08   1.51413e-07 DIIS
   @DF-RHF iter   9:  -230.78160251022609   -1.01213e-09   5.63725e-08 DIIS
   @DF-RHF iter  10:  -230.78160251034325   -1.17154e-10   1.11784e-08 DIIS
   @DF-RHF iter  11:  -230.78160251034708   -3.83693e-12   3.50923e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241511     2A    -11.240975     3A    -11.240975  
       4A    -11.239814     5A    -11.239814     6A    -11.239245  
       7A     -1.141386     8A     -1.008986     9A     -1.008986  
      10A     -0.819730    11A     -0.819730    12A     -0.702377  
      13A     -0.642769    14A     -0.613999    15A     -0.584306  
      16A     -0.584306    17A     -0.496800    18A     -0.493514  
      19A     -0.493514    20A     -0.334757    21A     -0.334757  

    Virtual:                                                              

      22A      0.040636    23A      0.053923    24A      0.053923  
      25A      0.075136    26A      0.105022    27A      0.105023  
      28A      0.105613    29A      0.105613    30A      0.112052  
      31A      0.112052    32A      0.128620    33A      0.136072  
      34A      0.152941    35A      0.191684    36A      0.191684  
      37A      0.196387    38A      0.212471    39A      0.216629  
      40A      0.216629    41A      0.230358    42A      0.230359  
      43A      0.244448    44A      0.244449    45A      0.253722  
      46A      0.253722    47A      0.276178    48A      0.277016  
      49A      0.286010    50A      0.286010    51A      0.296238  
      52A      0.298218    53A      0.329405    54A      0.329405  
      55A      0.336629    56A      0.336630    57A      0.340938  
      58A      0.340938    59A      0.343480    60A      0.370690  
      61A      0.370691    62A      0.380148    63A      0.380151  
      64A      0.388730    65A      0.393483    66A      0.399714  
      67A      0.410135    68A      0.429818    69A      0.429818  
      70A      0.434029    71A      0.437870    72A      0.450570  
      73A      0.451868    74A      0.451870    75A      0.469488  
      76A      0.469488    77A      0.472108    78A      0.483330  
      79A      0.483330    80A      0.507226    81A      0.507226  
      82A      0.520082    83A      0.532309    84A      0.533335  
      85A      0.533382    86A      0.539844    87A      0.561668  
      88A      0.561669    89A      0.574415    90A      0.574415  
      91A      0.589836    92A      0.590573    93A      0.590574  
      94A      0.609369    95A      0.609369    96A      0.617106  
      97A      0.617106    98A      0.634671    99A      0.634672  
     100A      0.651628   101A      0.676905   102A      0.690015  
     103A      0.691022   104A      0.691025   105A      0.696530  
     106A      0.721751   107A      0.780227   108A      0.780228  
     109A      0.792881   110A      0.795687   111A      0.795693  
     112A      0.801006   113A      0.806774   114A      0.807030  
     115A      0.817680   116A      0.817683   117A      0.824621  
     118A      0.824622   119A      0.846000   120A      0.846000  
     121A      0.882095   122A      0.882095   123A      0.887725  
     124A      0.893237   125A      0.900831   126A      0.900833  
     127A      0.910470   128A      0.910491   129A      0.910663  
     130A      0.948077   131A      0.948094   132A      0.957869  
     133A      0.957870   134A      0.965670   135A      0.967318  
     136A      1.057752   137A      1.061838   138A      1.061844  
     139A      1.083018   140A      1.105177   141A      1.114011  
     142A      1.114019   143A      1.122970   144A      1.123776  
     145A      1.141911   146A      1.141914   147A      1.202026  
     148A      1.202039   149A      1.262886   150A      1.267891  
     151A      1.280462   152A      1.300477   153A      1.300484  
     154A      1.382803   155A      1.382803   156A      1.421530  
     157A      1.421532   158A      1.436006   159A      1.436006  
     160A      1.457884   161A      1.510860   162A      1.510908  
     163A      1.533726   164A      1.563666   165A      1.598217  
     166A      1.598219   167A      1.628953   168A      1.628955  
     169A      1.657465   170A      1.667559   171A      1.667559  
     172A      1.679317   173A      1.679317   174A      1.704725  
     175A      1.729574   176A      1.729575   177A      1.806880  
     178A      1.851377   179A      1.851377   180A      1.876601  
     181A      1.885420   182A      1.944971   183A      1.960183  
     184A      1.960185   185A      1.975028   186A      1.975042  
     187A      2.035281   188A      2.035321   189A      2.042733  
     190A      2.042932   191A      2.049656   192A      2.049661  
     193A      2.077906   194A      2.127781   195A      2.137511  
     196A      2.188568   197A      2.188573   198A      2.204235  
     199A      2.204236   200A      2.218646   201A      2.230316  
     202A      2.230325   203A      2.290259   204A      2.348927  
     205A      2.348938   206A      2.377426   207A      2.377428  
     208A      2.382159   209A      2.382162   210A      2.407401  
     211A      2.441512   212A      2.442655   213A      2.442672  
     214A      2.464607   215A      2.471869   216A      2.471893  
     217A      2.517350   218A      2.615148   219A      2.615154  
     220A      2.649235   221A      2.684266   222A      2.691441  
     223A      2.691441   224A      2.746991   225A      2.747012  
     226A      2.779376   227A      2.887668   228A      2.887675  
     229A      2.953952   230A      2.959586   231A      3.024765  
     232A      3.024766   233A      3.076800   234A      3.076802  
     235A      3.118385   236A      3.140099   237A      3.140118  
     238A      3.169818   239A      3.222104   240A      3.222105  
     241A      3.255436   242A      3.255436   243A      3.266334  
     244A      3.345210   245A      3.423519   246A      3.465683  
     247A      3.465684   248A      3.466623   249A      3.466624  
     250A      3.472319   251A      3.481789   252A      3.481790  
     253A      3.508976   254A      3.561616   255A      3.561617  
     256A      3.629405   257A      3.629423   258A      3.638105  
     259A      3.638114   260A      3.650145   261A      3.650152  
     262A      3.690814   263A      3.712487   264A      3.713894  
     265A      3.725139   266A      3.725140   267A      3.740539  
     268A      3.770597   269A      3.770597   270A      3.794966  
     271A      3.800381   272A      3.800385   273A      3.853522  
     274A      3.869567   275A      3.869577   276A      3.875816  
     277A      3.875820   278A      3.934805   279A      3.950876  
     280A      3.963004   281A      4.027304   282A      4.027315  
     283A      4.028202   284A      4.054848   285A      4.074791  
     286A      4.109783   287A      4.109794   288A      4.127386  
     289A      4.146196   290A      4.178652   291A      4.178655  
     292A      4.194369   293A      4.194388   294A      4.256352  
     295A      4.256353   296A      4.257104   297A      4.336422  
     298A      4.336422   299A      4.398525   300A      4.398525  
     301A      4.469442   302A      4.469445   303A      4.532234  
     304A      4.537796   305A      4.546729   306A      4.548736  
     307A      4.580935   308A      4.580937   309A      4.605605  
     310A      4.605606   311A      4.607214   312A      4.607215  
     313A      4.684027   314A      4.684033   315A      4.700142  
     316A      4.707780   317A      4.718691   318A      4.718695  
     319A      4.819823   320A      4.819825   321A      4.921025  
     322A      4.996637   323A      5.038828   324A      5.038830  
     325A      5.048330   326A      5.101393   327A      5.101394  
     328A      5.149372   329A      5.165918   330A      5.165922  
     331A      5.168311   332A      5.168312   333A      5.202905  
     334A      5.262811   335A      5.328814   336A      5.328816  
     337A      5.347846   338A      5.559620   339A      5.559620  
     340A      5.577178   341A      5.577179   342A      5.739413  
     343A      5.739415   344A      5.750105   345A      5.751886  
     346A      5.878496   347A      5.987032   348A      5.987034  
     349A      6.076950   350A      6.132609   351A      6.132610  
     352A      6.217816   353A      6.496059   354A      6.496060  
     355A      6.663629   356A      7.200848   357A     10.233587  
     358A     10.276988   359A     10.284333   360A     10.284346  
     361A     10.289206   362A     10.362021   363A     10.362032  
     364A     10.611306   365A     10.611329   366A     10.784811  
     367A     12.796557   368A     12.796568   369A     12.897164  
     370A     12.897181   371A     12.923169   372A     17.436103  
     373A     24.211649   374A     24.304204   375A     24.304205  
     376A     24.387281   377A     24.387283   378A     25.183497  
     379A     84.468143   380A     84.468157   381A     84.667444  
     382A     88.708447   383A    289.370170  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78160251034708

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7094273079112554
    Two-Electron Energy =                 277.3324622895314633
    Total Energy =                       -230.7816025103470565



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

Properties computed using the SCF density matrix

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

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

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

  Dipole Moment: [D]
     X:    -0.0245      Y:     0.0000      Z:     0.0001     Total:     0.0245


*** tstop() called on g11 at Thu Nov  8 16:12:20 2018
Module time:
	user time   =      64.46 seconds =       1.07 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    1200.31 seconds =      20.01 minutes
	system time =      17.15 seconds =       0.29 minutes
	total time  =        355 seconds =       5.92 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:12:20 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7816025103470849 [Eh]
	 Singles Energy            =      -0.0000000000000349 [Eh]
	 Same-Spin Energy          =      -0.2503822230058308 [Eh]
	 Opposite-Spin Energy      =      -0.8167079992846913 [Eh]
	 Correlation Energy        =      -1.0670902222905569 [Eh]
	 Total Energy              =    -231.8486927326376303 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834607410019436 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9800495991416295 [Eh]
	 SCS Correlation Energy    =      -1.0635103401436079 [Eh]
	 SCS Total Energy          =    -231.8451128504906933 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:12:24 2018
Module time:
	user time   =      14.69 seconds =       0.24 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1215.00 seconds =      20.25 minutes
	system time =      17.69 seconds =       0.29 minutes
	total time  =        359 seconds =       5.98 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84869273263763)

   ==> 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 g11
*** at Thu Nov  8 16:12:24 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.02053  C =      0.02053 [cm^-1]
  Rotational constants: A =   2798.53947  B =    615.36150  C =    615.36068 [MHz]
  Nuclear repulsion =  395.651103939106406

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.7626320692E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60562067406104    9.56056e+01   1.49609e-01 
   @DF-RHF iter   1:  -313.15644827886229   -4.08762e+02   5.94726e-02 
   @DF-RHF iter   2:  -153.73231653555990    1.59424e+02   8.80077e-02 DIIS
   @DF-RHF iter   3:  -407.65951770383259   -2.53927e+02   9.26506e-02 DIIS
   @DF-RHF iter   4:  -471.54847742835790   -6.38890e+01   6.77201e-02 DIIS
   @DF-RHF iter   5:  -520.71479208312633   -4.91663e+01   2.29367e-02 DIIS
   @DF-RHF iter   6:  -525.10279325727402   -4.38800e+00   1.15729e-02 DIIS
   @DF-RHF iter   7:  -527.05271521064344   -1.94992e+00   4.38889e-03 DIIS
   @DF-RHF iter   8:  -527.34611932027690   -2.93404e-01   9.56605e-04 DIIS
   @DF-RHF iter   9:  -527.35785093445520   -1.17316e-02   2.33523e-04 DIIS
   @DF-RHF iter  10:  -527.35879644833187   -9.45514e-04   7.07429e-05 DIIS
   @DF-RHF iter  11:  -527.35898736099455   -1.90913e-04   1.54283e-05 DIIS
   @DF-RHF iter  12:  -527.35900111272213   -1.37517e-05   5.23663e-06 DIIS
   @DF-RHF iter  13:  -527.35900252252475   -1.40980e-06   1.51741e-06 DIIS
   @DF-RHF iter  14:  -527.35900271238950   -1.89865e-07   7.52232e-07 DIIS
   @DF-RHF iter  15:  -527.35900274074356   -2.83541e-08   2.79544e-07 DIIS
   @DF-RHF iter  16:  -527.35900274893834   -8.19477e-09   9.45498e-08 DIIS
   @DF-RHF iter  17:  -527.35900274979360   -8.55266e-10   3.66379e-08 DIIS
   @DF-RHF iter  18:  -527.35900275001109   -2.17483e-10   1.57749e-08 DIIS
   @DF-RHF iter  19:  -527.35900275003701   -2.59206e-11   6.99689e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.103468     2A    -11.102924     3A    -11.102918  
       4A    -11.101766     5A    -11.101759     6A    -11.101185  
       7A     -7.443705     8A     -5.292682     9A     -5.291610  
      10A     -5.291609    11A     -1.987231    12A     -1.987101  
      13A     -1.987100    14A     -1.985958    15A     -1.985958  
      16A     -1.012122    17A     -0.875573    18A     -0.875572  
      19A     -0.685320    20A     -0.685320    21A     -0.623732  
      22A     -0.566700    23A     -0.509962    24A     -0.477765  
      25A     -0.451793    26A     -0.451792    27A     -0.360925  
      28A     -0.359851    29A     -0.359851    30A     -0.233187  
      31A     -0.233187    32A     -0.083996    33A     -0.083986  
      34A     -0.071630  

    Virtual:                                                              

      35A      0.169604    36A      0.172440    37A      0.172441  
      38A      0.184264    39A      0.205620    40A      0.205620  
      41A      0.205749    42A      0.205749    43A      0.234531  
      44A      0.240638    45A      0.240638    46A      0.261208  
      47A      0.310987    48A      0.312244    49A      0.312248  
      50A      0.323042    51A      0.346236    52A      0.346236  
      53A      0.369024    54A      0.369026    55A      0.376028  
      56A      0.378029    57A      0.378032    58A      0.397552  
      59A      0.397582    60A      0.397616    61A      0.403032  
      62A      0.413416    63A      0.413416    64A      0.420237  
      65A      0.434200    66A      0.437117    67A      0.437117  
      68A      0.448482    69A      0.448482    70A      0.450983  
      71A      0.450983    72A      0.500481    73A      0.500812  
      74A      0.500876    75A      0.517301    76A      0.523862  
      77A      0.530491    78A      0.530492    79A      0.532468  
      80A      0.537008    81A      0.556739    82A      0.557297  
      83A      0.557297    84A      0.575635    85A      0.576889  
      86A      0.576891    87A      0.595030    88A      0.595030  
      89A      0.614259    90A      0.614260    91A      0.626187  
      92A      0.631772    93A      0.631775    94A      0.639470  
      95A      0.662153    96A      0.682521    97A      0.682522  
      98A      0.686825    99A      0.686825   100A      0.689002  
     101A      0.698926   102A      0.704690   103A      0.704691  
     104A      0.704889   105A      0.704891   106A      0.717293  
     107A      0.717293   108A      0.734041   109A      0.734042  
     110A      0.768174   111A      0.769291   112A      0.769293  
     113A      0.780839   114A      0.786586   115A      0.818521  
     116A      0.818582   117A      0.818592   118A      0.840207  
     119A      0.840214   120A      0.861094   121A      0.920203  
     122A      0.920206   123A      0.927022   124A      0.927437  
     125A      0.929959   126A      0.946116   127A      0.946117  
     128A      0.964816   129A      0.967370   130A      0.967370  
     131A      0.977910   132A      0.977914   133A      1.009604  
     134A      1.009605   135A      1.011843   136A      1.024915  
     137A      1.024916   138A      1.035387   139A      1.035390  
     140A      1.040519   141A      1.042327   142A      1.055928  
     143A      1.055931   144A      1.097553   145A      1.098617  
     146A      1.148328   147A      1.148328   148A      1.176707  
     149A      1.204672   150A      1.210910   151A      1.220404  
     152A      1.220407   153A      1.241360   154A      1.241361  
     155A      1.243045   156A      1.245828   157A      1.245828  
     158A      1.299143   159A      1.319207   160A      1.395244  
     161A      1.395245   162A      1.400648   163A      1.459648  
     164A      1.466139   165A      1.478755   166A      1.478768  
     167A      1.538979   168A      1.538983   169A      1.541449  
     170A      1.541462   171A      1.541603   172A      1.564012  
     173A      1.564014   174A      1.604009   175A      1.614754  
     176A      1.621487   177A      1.621728   178A      1.682506  
     179A      1.682509   180A      1.695111   181A      1.726735  
     182A      1.726741   183A      1.736894   184A      1.757826  
     185A      1.757827   186A      1.808374   187A      1.808374  
     188A      1.819313   189A      1.819314   190A      1.831721  
     191A      1.912266   192A      1.912267   193A      1.944517  
     194A      1.954370   195A      1.954375   196A      1.984516  
     197A      2.010557   198A      2.029599   199A      2.061493  
     200A      2.061499   201A      2.091751   202A      2.091753  
     203A      2.161295   204A      2.161306   205A      2.161309  
     206A      2.191147   207A      2.191155   208A      2.233578  
     209A      2.233879   210A      2.233884   211A      2.254042  
     212A      2.268656   213A      2.268661   214A      2.330251  
     215A      2.339098   216A      2.339099   217A      2.349077  
     218A      2.362935   219A      2.362954   220A      2.370342  
     221A      2.370417   222A      2.394565   223A      2.494479  
     224A      2.494480   225A      2.544734   226A      2.544738  
     227A      2.593863   228A      2.644371   229A      2.765446  
     230A      2.818917   231A      2.822824   232A      2.822825  
     233A      2.844401   234A      2.844407   235A      2.854839  
     236A      3.015524   237A      3.015531   238A      3.057304  
     239A      3.085351   240A      3.158987   241A      3.158987  
     242A      3.202633   243A      3.202633   244A      3.247462  
     245A      3.259697   246A      3.259701   247A      3.282193  
     248A      3.350586   249A      3.350588   250A      3.386016  
     251A      3.386018   252A      3.392390   253A      3.476839  
     254A      3.541981   255A      3.565423   256A      3.565438  
     257A      3.575356   258A      3.575358   259A      3.589822  
     260A      3.615253   261A      3.615253   262A      3.622290  
     263A      3.622291   264A      3.629710   265A      3.645945  
     266A      3.645946   267A      3.684374   268A      3.702396  
     269A      3.702398   270A      3.744901   271A      3.774537  
     272A      3.774555   273A      3.797100   274A      3.825537  
     275A      3.847474   276A      3.847749   277A      3.847750  
     278A      3.887188   279A      3.887188   280A      3.894846  
     281A      3.920918   282A      3.920920   283A      3.959487  
     284A      3.959493   285A      3.967752   286A      4.004647  
     287A      4.004650   288A      4.015924   289A      4.059502  
     290A      4.059518   291A      4.065690   292A      4.068854  
     293A      4.082917   294A      4.104819   295A      4.114579  
     296A      4.114589   297A      4.161236   298A      4.187178  
     299A      4.195639   300A      4.195670   301A      4.206512  
     302A      4.264609   303A      4.264619   304A      4.269109  
     305A      4.278695   306A      4.317010   307A      4.317015  
     308A      4.344936   309A      4.344967   310A      4.388810  
     311A      4.388811   312A      4.416556   313A      4.469060  
     314A      4.469060   315A      4.532817   316A      4.532825  
     317A      4.601970   318A      4.601972   319A      4.662067  
     320A      4.675976   321A      4.678496   322A      4.711464  
     323A      4.713538   324A      4.713540   325A      4.742876  
     326A      4.742877   327A      4.744166   328A      4.744167  
     329A      4.823054   330A      4.823062   331A      4.838401  
     332A      4.850501   333A      4.850502   334A      4.953164  
     335A      4.953165   336A      5.056017   337A      5.127306  
     338A      5.171139   339A      5.171139   340A      5.180078  
     341A      5.234129   342A      5.234133   343A      5.284441  
     344A      5.299694   345A      5.299699   346A      5.307750  
     347A      5.307764   348A      5.335034   349A      5.395263  
     350A      5.461215   351A      5.461217   352A      5.463672  
     353A      5.479460   354A      5.692547   355A      5.692548  
     356A      5.708740   357A      5.708741   358A      5.872392  
     359A      5.872394   360A      5.882752   361A      5.883291  
     362A      6.011026   363A      6.120805   364A      6.120806  
     365A      6.212805   366A      6.265816   367A      6.265817  
     368A      6.350725   369A      6.630123   370A      6.630123  
     371A      6.796465   372A      7.334984   373A     24.347553  
     374A     24.441479   375A     24.441479   376A     24.524774  
     377A     24.524776   378A     25.320900   379A     35.790349  
     380A     35.790361   381A     35.970654   382A     44.157134  
     383A    119.074408  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.35900275003701

   => Energetics <=

    Nuclear Repulsion Energy =            395.6511039391064060
    One-Electron Energy =               -1628.2817266634024236
    Two-Electron Energy =                 705.2716199742590106
    Total Energy =                       -527.3590027500370070



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -113.3836      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   117.8392      Y:     0.1945      Z:     0.3369

  Dipole Moment: [e a0]
     X:     4.4556      Y:     0.0065      Z:     0.0112     Total:     4.4556

  Dipole Moment: [D]
     X:    11.3251      Y:     0.0165      Z:     0.0285     Total:    11.3251


*** tstop() called on g11 at Thu Nov  8 16:12:49 2018
Module time:
	user time   =      85.14 seconds =       1.42 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =    1300.16 seconds =      21.67 minutes
	system time =      18.71 seconds =       0.31 minutes
	total time  =        384 seconds =       6.40 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:12:49 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.3590027500370070 [Eh]
	 Singles Energy            =      -0.0000000000020694 [Eh]
	 Same-Spin Energy          =      -0.4910675858560505 [Eh]
	 Opposite-Spin Energy      =      -1.2358317510790435 [Eh]
	 Correlation Energy        =      -1.7268993369371635 [Eh]
	 Total Energy              =    -529.0859020869742153 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1636891952853501 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4829981012948521 [Eh]
	 SCS Correlation Energy    =      -1.6466872965822716 [Eh]
	 SCS Total Energy          =    -529.0056900466192928 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:12:54 2018
Module time:
	user time   =      18.26 seconds =       0.30 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1318.42 seconds =      21.97 minutes
	system time =      19.35 seconds =       0.32 minutes
	total time  =        389 seconds =       6.48 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.08590208697422)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.195588463536        0.000000000000        0.000000000000
        2     -529.085902086974       68.829243312998       68.829243312998

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.4    68.829243
Molecule: Setting geometry variable R to 2.865310
Molecule: Setting geometry variable A to 60.751174


   ===> 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 g11
*** at Thu Nov  8 16:12:55 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01908  C =      0.01908 [cm^-1]
  Rotational constants: A =   2798.53792  B =    572.04843  C =    572.04779 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.8730357630E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76935249562865    3.52769e+02   1.50087e-01 
   @DF-RHF iter   1:   -55.87355685026455   -4.08643e+02   7.01057e-02 
   @DF-RHF iter   2:  -256.59739202902699   -2.00724e+02   4.95861e-02 DIIS
   @DF-RHF iter   3:  -294.32119868277897   -3.77238e+01   1.30893e-02 DIIS
   @DF-RHF iter   4:  -296.69442061015889   -2.37322e+00   1.39935e-03 DIIS
   @DF-RHF iter   5:  -296.74022995043970   -4.58093e-02   5.35962e-04 DIIS
   @DF-RHF iter   6:  -296.74341597969300   -3.18603e-03   1.24985e-04 DIIS
   @DF-RHF iter   7:  -296.74355685725709   -1.40878e-04   5.05523e-05 DIIS
   @DF-RHF iter   8:  -296.74358546498559   -2.86077e-05   9.71021e-06 DIIS
   @DF-RHF iter   9:  -296.74358748305622   -2.01807e-06   9.66851e-07 DIIS
   @DF-RHF iter  10:  -296.74358758025352   -9.71973e-08   2.46275e-07 DIIS
   @DF-RHF iter  11:  -296.74358758516308   -4.90957e-09   4.20606e-08 DIIS
   @DF-RHF iter  12:  -296.74358758531923   -1.56149e-10   8.42148e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464668     2A     -5.312852     3A     -5.312852  
       4A     -5.312846     5A     -2.006745     6A     -2.006745  
       7A     -2.006745     8A     -2.006745     9A     -2.006743  
      10A     -0.607695    11A     -0.126072    12A     -0.126072  
      13A     -0.126046  

    Virtual:                                                              

      14A      0.162893    15A      0.165634    16A      0.174195  
      17A      0.174195    18A      0.189959    19A      0.189960  
      20A      0.206255    21A      0.206255    22A      0.238252  
      23A      0.239747    24A      0.302522    25A      0.302522  
      26A      0.305661    27A      0.339180    28A      0.339183  
      29A      0.341017    30A      0.342763    31A      0.342764  
      32A      0.346438    33A      0.358880    34A      0.358881  
      35A      0.372729    36A      0.380238    37A      0.380239  
      38A      0.388786    39A      0.388787    40A      0.408954  
      41A      0.421202    42A      0.421203    43A      0.423600  
      44A      0.423601    45A      0.437151    46A      0.443677  
      47A      0.461221    48A      0.477934    49A      0.477934  
      50A      0.486452    51A      0.503345    52A      0.503352  
      53A      0.516605    54A      0.516606    55A      0.530884  
      56A      0.545971    57A      0.555749    58A      0.555752  
      59A      0.556439    60A      0.558640    61A      0.558641  
      62A      0.583226    63A      0.594547    64A      0.613752  
      65A      0.613752    66A      0.618098    67A      0.618100  
      68A      0.622620    69A      0.643534    70A      0.655620  
      71A      0.655621    72A      0.661562    73A      0.661562  
      74A      0.674252    75A      0.681997    76A      0.681998  
      77A      0.687581    78A      0.687582    79A      0.696979  
      80A      0.696980    81A      0.725445    82A      0.730913  
      83A      0.730913    84A      0.743448    85A      0.743448  
      86A      0.747273    87A      0.767403    88A      0.767404  
      89A      0.770692    90A      0.798277    91A      0.823334  
      92A      0.843170    93A      0.848554    94A      0.848560  
      95A      0.849593    96A      0.849596    97A      0.876574  
      98A      0.881318    99A      0.884149   100A      0.891294  
     101A      0.891295   102A      0.908237   103A      0.908238  
     104A      0.915379   105A      0.935131   106A      0.935131  
     107A      0.944925   108A      0.944925   109A      0.953820  
     110A      0.953821   111A      1.010131   112A      1.046567  
     113A      1.046568   114A      1.112086   115A      1.153095  
     116A      1.153136   117A      1.159451   118A      1.187788  
     119A      1.201195   120A      1.201273   121A      1.201470  
     122A      1.293587   123A      1.299449   124A      1.319348  
     125A      1.319348   126A      1.325675   127A      1.365624  
     128A      1.365632   129A      1.379680   130A      1.392211  
     131A      1.392215   132A      1.425185   133A      1.433153  
     134A      1.435250   135A      1.435410   136A      1.438154  
     137A      1.438159   138A      1.475397   139A      1.489556  
     140A      1.543266   141A      1.543266   142A      1.550671  
     143A      1.565446   144A      1.565450   145A      1.569576  
     146A      1.592523   147A      1.592541   148A      1.597872  
     149A      1.612550   150A      1.612556   151A      1.629754  
     152A      1.669487   153A      1.669506   154A      1.687645  
     155A      1.687645   156A      1.693216   157A      1.719730  
     158A      1.742992   159A      1.742994   160A      1.751701  
     161A      1.751702   162A      1.757762   163A      1.758977  
     164A      1.758980   165A      1.802819   166A      1.802836  
     167A      1.818829   168A      1.818843   169A      1.874988  
     170A      1.877255   171A      1.877258   172A      1.995416  
     173A      2.016145   174A      2.032595   175A      2.032597  
     176A      2.047843   177A      2.052213   178A      2.052214  
     179A      2.126393   180A      2.126400   181A      2.155338  
     182A      2.185742   183A      2.185750   184A      2.214041  
     185A      2.214058   186A      2.223830   187A      2.226643  
     188A      2.226650   189A      2.257986   190A      2.271595  
     191A      2.354341   192A      2.354349   193A      2.356651  
     194A      2.357562   195A      2.357655   196A      2.412901  
     197A      2.451625   198A      2.451628   199A      2.476687  
     200A      2.495198   201A      2.527165   202A      2.527174  
     203A      2.588480   204A      2.588484   205A      2.743608  
     206A      2.759123   207A      2.759124   208A      2.931835  
     209A      2.968764   210A      2.968764   211A      2.976000  
     212A      2.976001   213A      3.441259   214A      3.504790  
     215A      3.634843   216A      3.635385   217A      3.654462  
     218A      3.721601   219A      3.764512   220A      3.764513  
     221A      3.780144   222A      3.786772   223A      3.786780  
     224A      3.803337   225A      3.803343   226A      3.830918  
     227A      3.831185   228A      3.832582   229A      3.847797  
     230A      3.909884   231A      3.909936   232A      3.933741  
     233A      3.954895   234A      3.954902   235A      4.004085  
     236A      4.004088   237A      4.050279   238A      4.133242  
     239A      4.133244   240A      4.199625   241A      4.199625  
     242A      4.212663   243A      4.283319   244A      4.288222  
     245A      4.288226   246A      4.293953   247A      4.293954  
     248A      4.320604   249A      4.320622   250A      4.321853  
     251A      4.359738   252A      4.384210   253A      4.384222  
     254A      4.406551   255A      4.406552   256A      4.431264  
     257A      4.431265   258A      4.435230   259A      4.445176  
     260A      4.463619   261A      4.516337   262A      4.516341  
     263A      4.542829   264A      4.553388   265A      4.553396  
     266A      4.607443   267A      4.607466   268A      4.627598  
     269A      4.669892   270A      4.724383   271A      4.766892  
     272A      4.766894   273A      4.779738   274A      4.779745  
     275A      4.844016   276A      4.844088   277A      4.845538  
     278A      4.862139   279A      4.873662   280A      4.879515  
     281A      4.885890   282A      4.885902   283A      4.892993  
     284A      4.893863   285A      4.912802   286A      4.912807  
     287A      4.940248   288A      4.940248   289A      4.986980  
     290A      4.986983   291A      4.991430   292A      5.032062  
     293A      5.032069   294A      5.065569   295A      5.077592  
     296A      5.077595   297A      5.084698   298A      5.084703  
     299A      5.159566   300A      5.160015   301A      5.160016  
     302A      5.189607   303A      5.195285   304A      5.195287  
     305A      5.218956   306A      5.218959   307A      5.253038  
     308A      5.253039   309A      5.269720   310A      5.305663  
     311A      5.366664   312A      5.366664   313A      5.386537  
     314A      5.386541   315A      5.421711   316A      5.462316  
     317A      5.491986   318A      5.551350   319A      5.551371  
     320A      5.621808   321A      5.621808   322A      5.664399  
     323A      5.664400   324A      5.715894   325A      5.715895  
     326A      5.728904   327A      5.816046   328A      5.907923  
     329A      5.968871   330A      6.067176   331A      6.067177  
     332A      6.094041   333A      6.094045   334A      6.098397  
     335A      6.187035   336A      6.187038   337A      6.205666  
     338A      6.291641   339A      6.291641   340A      6.315805  
     341A      6.456070   342A      6.547069   343A      6.547071  
     344A      6.557067   345A      6.576504   346A      6.669076  
     347A      6.669076   348A      7.239676   349A      7.239677  
     350A      7.290161   351A      7.290162   352A      7.312256  
     353A      7.317121   354A      7.494023   355A      7.494025  
     356A      7.752505   357A      7.885819   358A      7.885823  
     359A      7.918767   360A      7.958342   361A      8.108232  
     362A      8.108236   363A      8.206563   364A      8.206566  
     365A      8.555501   366A      8.590726   367A     11.040306  
     368A     11.158716   369A     11.158718   370A     11.177956  
     371A     11.177956   372A     11.789349   373A     35.741916  
     374A     35.741927   375A     35.916637   376A     44.095079  
     377A     66.940050   378A     67.032504   379A     67.032505  
     380A     67.123787   381A     67.123789   382A     67.965576  
     383A    119.040620  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358758531923

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6415196335486826
    Two-Electron Energy =                 227.8979320482294497
    Total Energy =                       -296.7435875853192329



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -118.1079      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   122.8314      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     4.7235      Y:     0.0075      Z:     0.0130     Total:     4.7236

  Dipole Moment: [D]
     X:    12.0061      Y:     0.0191      Z:     0.0331     Total:    12.0061


*** tstop() called on g11 at Thu Nov  8 16:13:14 2018
Module time:
	user time   =      65.10 seconds =       1.08 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    1384.20 seconds =      23.07 minutes
	system time =      19.83 seconds =       0.33 minutes
	total time  =        409 seconds =       6.82 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:13:14 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435875853192329 [Eh]
	 Singles Energy            =      -0.0000000000004159 [Eh]
	 Same-Spin Energy          =      -0.2142295888879668 [Eh]
	 Opposite-Spin Energy      =      -0.3880506285250592 [Eh]
	 Correlation Energy        =      -0.6022802174134418 [Eh]
	 Total Energy              =    -297.3458678027326982 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0714098629626556 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4656607542300710 [Eh]
	 SCS Correlation Energy    =      -0.5370706171931425 [Eh]
	 SCS Total Energy          =    -297.2806582025123703 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:13:18 2018
Module time:
	user time   =      13.16 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1397.37 seconds =      23.29 minutes
	system time =      20.30 seconds =       0.34 minutes
	total time  =        413 seconds =       6.88 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34586780273270)

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


*** tstart() called on g11
*** at Thu Nov  8 16:13:18 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01908  C =      0.01908 [cm^-1]
  Rotational constants: A =   2798.53792  B =    572.04843  C =    572.04779 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.8730357630E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24748106193886   -2.35247e+02   2.60790e-02 
   @DF-RHF iter   1:  -230.69392284851705    4.55356e+00   1.70673e-03 
   @DF-RHF iter   2:  -230.77492608023778   -8.10032e-02   4.68196e-04 DIIS
   @DF-RHF iter   3:  -230.78082110192597   -5.89502e-03   1.67138e-04 DIIS
   @DF-RHF iter   4:  -230.78168277678435   -8.61675e-04   5.16449e-05 DIIS
   @DF-RHF iter   5:  -230.78177257789650   -8.98011e-05   1.20679e-05 DIIS
   @DF-RHF iter   6:  -230.78178229704324   -9.71915e-06   3.36440e-06 DIIS
   @DF-RHF iter   7:  -230.78178309043497   -7.93392e-07   6.17074e-07 DIIS
   @DF-RHF iter   8:  -230.78178311602488   -2.55899e-08   1.46665e-07 DIIS
   @DF-RHF iter   9:  -230.78178311698520   -9.60313e-10   5.69421e-08 DIIS
   @DF-RHF iter  10:  -230.78178311709709   -1.11896e-10   9.91419e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241564     2A    -11.241028     3A    -11.241028  
       4A    -11.239867     5A    -11.239867     6A    -11.239298  
       7A     -1.141420     8A     -1.009020     9A     -1.009020  
      10A     -0.819767    11A     -0.819767    12A     -0.702412  
      13A     -0.642803    14A     -0.614044    15A     -0.584341  
      16A     -0.584341    17A     -0.496878    18A     -0.493553  
      19A     -0.493553    20A     -0.334765    21A     -0.334765  

    Virtual:                                                              

      22A      0.040872    23A      0.054103    24A      0.054103  
      25A      0.075250    26A      0.104220    27A      0.104220  
      28A      0.105710    29A      0.105710    30A      0.112065  
      31A      0.112065    32A      0.127797    33A      0.136068  
      34A      0.153378    35A      0.191602    36A      0.191603  
      37A      0.195589    38A      0.212460    39A      0.217125  
      40A      0.217125    41A      0.229097    42A      0.229099  
      43A      0.244421    44A      0.244422    45A      0.251581  
      46A      0.251581    47A      0.275954    48A      0.276201  
      49A      0.286264    50A      0.286264    51A      0.296258  
      52A      0.297597    53A      0.329282    54A      0.329282  
      55A      0.335743    56A      0.335744    57A      0.340255  
      58A      0.340256    59A      0.343080    60A      0.368108  
      61A      0.368110    62A      0.378021    63A      0.378024  
      64A      0.388803    65A      0.392039    66A      0.399753  
      67A      0.410164    68A      0.429478    69A      0.429478  
      70A      0.434020    71A      0.437938    72A      0.443500  
      73A      0.450709    74A      0.450711    75A      0.468994  
      76A      0.468995    77A      0.472287    78A      0.483441  
      79A      0.483441    80A      0.507288    81A      0.507289  
      82A      0.520198    83A      0.530366    84A      0.530390  
      85A      0.531899    86A      0.539863    87A      0.562144  
      88A      0.562144    89A      0.573991    90A      0.573992  
      91A      0.589797    92A      0.589798    93A      0.596052  
      94A      0.609702    95A      0.609703    96A      0.616969  
      97A      0.616970    98A      0.634872    99A      0.634872  
     100A      0.651615   101A      0.676897   102A      0.685870  
     103A      0.691067   104A      0.691071   105A      0.696523  
     106A      0.714811   107A      0.777017   108A      0.777020  
     109A      0.788522   110A      0.791145   111A      0.791150  
     112A      0.800982   113A      0.806939   114A      0.807195  
     115A      0.811294   116A      0.811296   117A      0.825757  
     118A      0.825757   119A      0.846523   120A      0.846523  
     121A      0.882119   122A      0.882119   123A      0.888038  
     124A      0.899842   125A      0.899844   126A      0.901362  
     127A      0.910004   128A      0.910005   129A      0.910725  
     130A      0.943177   131A      0.943186   132A      0.955085  
     133A      0.955085   134A      0.965826   135A      0.967184  
     136A      1.056568   137A      1.067553   138A      1.067571  
     139A      1.082989   140A      1.105370   141A      1.106330  
     142A      1.110858   143A      1.110869   144A      1.123865  
     145A      1.141249   146A      1.141250   147A      1.180709  
     148A      1.180719   149A      1.253136   150A      1.268154  
     151A      1.280255   152A      1.292852   153A      1.292858  
     154A      1.384097   155A      1.384098   156A      1.420960  
     157A      1.420962   158A      1.435918   159A      1.435918  
     160A      1.445738   161A      1.502606   162A      1.502710  
     163A      1.510676   164A      1.563607   165A      1.593818  
     166A      1.593819   167A      1.630310   168A      1.630311  
     169A      1.645873   170A      1.665410   171A      1.665410  
     172A      1.679932   173A      1.679932   174A      1.704706  
     175A      1.725607   176A      1.725608   177A      1.805104  
     178A      1.850837   179A      1.850838   180A      1.876579  
     181A      1.884351   182A      1.955016   183A      1.955018  
     184A      1.979532   185A      1.989898   186A      1.989923  
     187A      2.031308   188A      2.042487   189A      2.045164  
     190A      2.045183   191A      2.051317   192A      2.051319  
     193A      2.074777   194A      2.121354   195A      2.138336  
     196A      2.190064   197A      2.190067   198A      2.206109  
     199A      2.206110   200A      2.218092   201A      2.218100  
     202A      2.218619   203A      2.270659   204A      2.340451  
     205A      2.340465   206A      2.360058   207A      2.360059  
     208A      2.383377   209A      2.383442   210A      2.387110  
     211A      2.435155   212A      2.435176   213A      2.453860  
     214A      2.453863   215A      2.465484   216A      2.466845  
     217A      2.515328   218A      2.583613   219A      2.583618  
     220A      2.643073   221A      2.684205   222A      2.691788  
     223A      2.691788   224A      2.736782   225A      2.736796  
     226A      2.758048   227A      2.892693   228A      2.892702  
     229A      2.924062   230A      2.952604   231A      3.024622  
     232A      3.024622   233A      3.073744   234A      3.073745  
     235A      3.112517   236A      3.132684   237A      3.132698  
     238A      3.165384   239A      3.221948   240A      3.221951  
     241A      3.255783   242A      3.255784   243A      3.268005  
     244A      3.344852   245A      3.413966   246A      3.462649  
     247A      3.462649   248A      3.463323   249A      3.463324  
     250A      3.473444   251A      3.481636   252A      3.481636  
     253A      3.506693   254A      3.558980   255A      3.558981  
     256A      3.592666   257A      3.592688   258A      3.617983  
     259A      3.617995   260A      3.645452   261A      3.645454  
     262A      3.652735   263A      3.690786   264A      3.712460  
     265A      3.721112   266A      3.721114   267A      3.733137  
     268A      3.763968   269A      3.763968   270A      3.786496  
     271A      3.797946   272A      3.797948   273A      3.859759  
     274A      3.867930   275A      3.867939   276A      3.878145  
     277A      3.878151   278A      3.934742   279A      3.950781  
     280A      3.963087   281A      4.021960   282A      4.021968  
     283A      4.028173   284A      4.054834   285A      4.074181  
     286A      4.104867   287A      4.104879   288A      4.123486  
     289A      4.146185   290A      4.176488   291A      4.176490  
     292A      4.191565   293A      4.191578   294A      4.248510  
     295A      4.256498   296A      4.256499   297A      4.335579  
     298A      4.335580   299A      4.394704   300A      4.394709  
     301A      4.465877   302A      4.465879   303A      4.532206  
     304A      4.536515   305A      4.546635   306A      4.548125  
     307A      4.580815   308A      4.580816   309A      4.602888  
     310A      4.602889   311A      4.604645   312A      4.604646  
     313A      4.664790   314A      4.677194   315A      4.677198  
     316A      4.707747   317A      4.718852   318A      4.718854  
     319A      4.818804   320A      4.818805   321A      4.918745  
     322A      4.998563   323A      5.037538   324A      5.037539  
     325A      5.046602   326A      5.100040   327A      5.100041  
     328A      5.149337   329A      5.156960   330A      5.156961  
     331A      5.160375   332A      5.160378   333A      5.202893  
     334A      5.254895   335A      5.328508   336A      5.328509  
     337A      5.347818   338A      5.559065   339A      5.559066  
     340A      5.577048   341A      5.577049   342A      5.738402  
     343A      5.738403   344A      5.750100   345A      5.751959  
     346A      5.878783   347A      5.985280   348A      5.985281  
     349A      6.076923   350A      6.129362   351A      6.129363  
     352A      6.217672   353A      6.495750   354A      6.495750  
     355A      6.658829   356A      7.200813   357A     10.229108  
     358A     10.272351   359A     10.272373   360A     10.275022  
     361A     10.277129   362A     10.342960   363A     10.342970  
     364A     10.580452   365A     10.580475   366A     10.740129  
     367A     12.783955   368A     12.783963   369A     12.872091  
     370A     12.872101   371A     12.897877   372A     17.394632  
     373A     24.212586   374A     24.305189   375A     24.305189  
     376A     24.387479   377A     24.387481   378A     25.183427  
     379A     84.436268   380A     84.436282   381A     84.630787  
     382A     88.657290   383A    289.334426  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78178311709709

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7080840707092193
    Two-Electron Energy =                 277.3309384455793634
    Total Energy =                       -230.7817831170971203



Properties 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:    -0.0074      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0074      Y:     0.0000      Z:     0.0000     Total:     0.0074

  Dipole Moment: [D]
     X:    -0.0188      Y:     0.0000      Z:     0.0000     Total:     0.0188


*** tstop() called on g11 at Thu Nov  8 16:13:36 2018
Module time:
	user time   =      61.05 seconds =       1.02 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    1458.45 seconds =      24.31 minutes
	system time =      20.91 seconds =       0.35 minutes
	total time  =        431 seconds =       7.18 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:13:36 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7817831170970919 [Eh]
	 Singles Energy            =      -0.0000000000001818 [Eh]
	 Same-Spin Energy          =      -0.2503656414960057 [Eh]
	 Opposite-Spin Energy      =      -0.8166308997534574 [Eh]
	 Correlation Energy        =      -1.0669965412496449 [Eh]
	 Total Energy              =    -231.8487796583467286 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834552138320019 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9799570797041488 [Eh]
	 SCS Correlation Energy    =      -1.0634122935363326 [Eh]
	 SCS Total Energy          =    -231.8451954106334369 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:13:40 2018
Module time:
	user time   =      14.88 seconds =       0.25 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1473.33 seconds =      24.56 minutes
	system time =      21.42 seconds =       0.36 minutes
	total time  =        435 seconds =       7.25 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84877965834673)

   ==> 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 g11
*** at Thu Nov  8 16:13:40 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01908  C =      0.01908 [cm^-1]
  Rotational constants: A =   2798.53792  B =    572.04843  C =    572.04779 [MHz]
  Nuclear repulsion =  390.026276566685226

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.8730357630E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60678869140969    9.56068e+01   1.48305e-01 
   @DF-RHF iter   1:  -313.03769644729277   -4.08644e+02   5.89163e-02 
   @DF-RHF iter   2:  -149.42553528175813    1.63612e+02   8.73007e-02 DIIS
   @DF-RHF iter   3:  -404.99051540104279   -2.55565e+02   9.18640e-02 DIIS
   @DF-RHF iter   4:  -466.88646886181510   -6.18960e+01   6.90446e-02 DIIS
   @DF-RHF iter   5:  -520.67871374740366   -5.37922e+01   2.30493e-02 DIIS
   @DF-RHF iter   6:  -524.75281796880392   -4.07410e+00   1.24194e-02 DIIS
   @DF-RHF iter   7:  -527.03703600413701   -2.28422e+00   4.65144e-03 DIIS
   @DF-RHF iter   8:  -527.37775006985146   -3.40714e-01   9.97147e-04 DIIS
   @DF-RHF iter   9:  -527.39057207351777   -1.28220e-02   2.44878e-04 DIIS
   @DF-RHF iter  10:  -527.39158746684598   -1.01539e-03   7.47844e-05 DIIS
   @DF-RHF iter  11:  -527.39178439673810   -1.96930e-04   1.62017e-05 DIIS
   @DF-RHF iter  12:  -527.39179790918331   -1.35124e-05   4.96216e-06 DIIS
   @DF-RHF iter  13:  -527.39179907810740   -1.16892e-06   1.55921e-06 DIIS
   @DF-RHF iter  14:  -527.39179921207983   -1.33972e-07   7.20904e-07 DIIS
   @DF-RHF iter  15:  -527.39179923466759   -2.25878e-08   2.27336e-07 DIIS
   @DF-RHF iter  16:  -527.39179923946040   -4.79281e-09   6.84445e-08 DIIS
   @DF-RHF iter  17:  -527.39179923986103   -4.00632e-10   2.57605e-08 DIIS
   @DF-RHF iter  18:  -527.39179923994880   -8.77662e-11   1.04587e-08 DIIS
   @DF-RHF iter  19:  -527.39179923995721   -8.41283e-12   4.99872e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.103088     2A    -11.102548     3A    -11.102546  
       4A    -11.101387     5A    -11.101385     6A    -11.100815  
       7A     -7.443891     8A     -5.292569     9A     -5.291952  
      10A     -5.291952    11A     -1.986973    12A     -1.986931  
      13A     -1.986930    14A     -1.986311    15A     -1.986311  
      16A     -1.008789    17A     -0.873895    18A     -0.873894  
      19A     -0.684414    20A     -0.684414    21A     -0.617859  
      22A     -0.566459    23A     -0.509506    24A     -0.476951  
      25A     -0.450551    26A     -0.450550    27A     -0.361432  
      28A     -0.359121    29A     -0.359120    30A     -0.226030  
      31A     -0.226030    32A     -0.089896    33A     -0.089887  
      34A     -0.080089  

    Virtual:                                                              

      35A      0.170599    36A      0.173530    37A      0.173530  
      38A      0.184119    39A      0.204482    40A      0.204482  
      41A      0.205773    42A      0.205773    43A      0.234381  
      44A      0.242242    45A      0.242242    46A      0.259901  
      47A      0.310636    48A      0.311553    49A      0.311560  
      50A      0.323011    51A      0.346188    52A      0.346189  
      53A      0.368263    54A      0.368265    55A      0.376173  
      56A      0.376174    57A      0.380500    58A      0.397653  
      59A      0.397740    60A      0.397747    61A      0.403108  
      62A      0.416897    63A      0.416897    64A      0.420091  
      65A      0.430649    66A      0.437044    67A      0.437044  
      68A      0.447842    69A      0.447842    70A      0.450030  
      71A      0.450030    72A      0.498543    73A      0.498550  
      74A      0.500551    75A      0.517730    76A      0.523969  
      77A      0.528566    78A      0.528567    79A      0.533354  
      80A      0.536910    81A      0.556588    82A      0.556588  
      83A      0.557162    84A      0.575372    85A      0.575374  
      86A      0.575879    87A      0.595666    88A      0.595667  
      89A      0.615688    90A      0.615690    91A      0.625794  
      92A      0.628478    93A      0.628484    94A      0.639238  
      95A      0.662826    96A      0.681309    97A      0.681309  
      98A      0.686777    99A      0.686777   100A      0.686990  
     101A      0.703782   102A      0.703783   103A      0.704198  
     104A      0.704200   105A      0.710508   106A      0.717182  
     107A      0.717183   108A      0.733604   109A      0.733605  
     110A      0.767619   111A      0.768125   112A      0.768128  
     113A      0.770475   114A      0.786062   115A      0.810429  
     116A      0.810437   117A      0.818654   118A      0.836777  
     119A      0.836784   120A      0.860332   121A      0.919243  
     122A      0.919245   123A      0.927210   124A      0.928667  
     125A      0.930969   126A      0.948397   127A      0.948398  
     128A      0.950071   129A      0.967765   130A      0.967765  
     131A      0.981942   132A      0.981944   133A      1.006757  
     134A      1.006758   135A      1.012683   136A      1.025609  
     137A      1.025610   138A      1.032916   139A      1.032917  
     140A      1.041365   141A      1.051877   142A      1.054207  
     143A      1.054209   144A      1.085242   145A      1.100703  
     146A      1.147979   147A      1.147980   148A      1.185384  
     149A      1.210152   150A      1.211199   151A      1.219939  
     152A      1.219942   153A      1.238700   154A      1.238701  
     155A      1.246149   156A      1.246163   157A      1.246235  
     158A      1.293066   159A      1.324689   160A      1.389896  
     161A      1.389897   162A      1.400623   163A      1.442605  
     164A      1.455548   165A      1.485163   166A      1.485168  
     167A      1.525364   168A      1.529858   169A      1.529867  
     170A      1.539991   171A      1.540000   172A      1.564468  
     173A      1.564469   174A      1.594048   175A      1.594380  
     176A      1.612573   177A      1.612658   178A      1.683999  
     179A      1.684000   180A      1.695320   181A      1.726211  
     182A      1.726235   183A      1.729495   184A      1.760308  
     185A      1.760308   186A      1.806020   187A      1.806020  
     188A      1.818390   189A      1.818391   190A      1.831936  
     191A      1.910659   192A      1.910660   193A      1.939121  
     194A      1.939123   195A      1.945459   196A      2.011309  
     197A      2.018417   198A      2.030223   199A      2.069536  
     200A      2.069544   201A      2.093265   202A      2.093268  
     203A      2.154290   204A      2.154293   205A      2.161293  
     206A      2.168414   207A      2.168419   208A      2.228585  
     209A      2.228588   210A      2.234455   211A      2.254753  
     212A      2.254966   213A      2.254972   214A      2.328777  
     215A      2.343699   216A      2.343700   217A      2.349463  
     218A      2.358017   219A      2.358030   220A      2.365596  
     221A      2.379842   222A      2.379979   223A      2.495117  
     224A      2.495118   225A      2.545803   226A      2.545806  
     227A      2.595521   228A      2.647752   229A      2.764622  
     230A      2.820282   231A      2.825151   232A      2.825152  
     233A      2.840174   234A      2.840178   235A      2.844004  
     236A      3.017446   237A      3.017453   238A      3.038608  
     239A      3.085960   240A      3.159650   241A      3.159650  
     242A      3.203407   243A      3.203407   244A      3.239656  
     245A      3.259377   246A      3.259378   247A      3.289525  
     248A      3.351761   249A      3.351764   250A      3.386542  
     251A      3.386543   252A      3.394736   253A      3.477545  
     254A      3.534853   255A      3.547117   256A      3.547143  
     257A      3.575202   258A      3.575203   259A      3.589032  
     260A      3.608480   261A      3.608480   262A      3.614861  
     263A      3.614861   264A      3.633835   265A      3.642210  
     266A      3.642211   267A      3.646814   268A      3.700124  
     269A      3.700127   270A      3.749174   271A      3.775112  
     272A      3.775131   273A      3.789478   274A      3.826815  
     275A      3.846155   276A      3.846157   277A      3.848175  
     278A      3.890570   279A      3.890570   280A      3.895052  
     281A      3.926410   282A      3.926412   283A      3.942391  
     284A      3.942400   285A      3.990277   286A      3.992921  
     287A      3.995459   288A      3.995466   289A      4.021256  
     290A      4.057576   291A      4.057594   292A      4.069764  
     293A      4.083685   294A      4.097346   295A      4.097354  
     296A      4.104780   297A      4.161791   298A      4.180654  
     299A      4.180677   300A      4.187806   301A      4.206099  
     302A      4.264470   303A      4.264891   304A      4.264905  
     305A      4.280581   306A      4.314091   307A      4.314094  
     308A      4.339399   309A      4.339425   310A      4.390382  
     311A      4.390383   312A      4.411758   313A      4.468097  
     314A      4.468097   315A      4.526734   316A      4.526738  
     317A      4.599538   318A      4.599540   319A      4.662500  
     320A      4.676794   321A      4.678550   322A      4.711207  
     323A      4.714281   324A      4.714282   325A      4.740701  
     326A      4.740702   327A      4.742268   328A      4.742269  
     329A      4.814838   330A      4.814844   331A      4.839505  
     332A      4.851524   333A      4.851526   334A      4.952548  
     335A      4.952549   336A      5.054836   337A      5.132085  
     338A      5.170333   339A      5.170334   340A      5.178587  
     341A      5.234044   342A      5.234049   343A      5.285649  
     344A      5.295549   345A      5.295552   346A      5.296362  
     347A      5.296372   348A      5.335755   349A      5.383976  
     350A      5.417798   351A      5.461865   352A      5.461867  
     353A      5.480088   354A      5.692735   355A      5.692736  
     356A      5.709224   357A      5.709225   358A      5.872073  
     359A      5.872075   360A      5.883929   361A      5.884684  
     362A      6.012247   363A      6.119846   364A      6.119847  
     365A      6.213755   366A      6.263273   367A      6.263274  
     368A      6.351844   369A      6.630516   370A      6.630517  
     371A      6.792801   372A      7.335689   373A     24.349407  
     374A     24.442900   375A     24.442900   376A     24.525542  
     377A     24.525545   378A     25.321387   379A     35.763671  
     380A     35.763683   381A     35.937823   382A     44.116567  
     383A    119.063526  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.39179923995721

   => Energetics <=

    Nuclear Repulsion Energy =            390.0262765666852260
    One-Electron Energy =               -1617.1271935140600817
    Two-Electron Energy =                 699.7091177074175903
    Total Energy =                       -527.3917992399572086



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -118.1079      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   122.6943      Y:     0.1945      Z:     0.3370

  Dipole Moment: [e a0]
     X:     4.5865      Y:     0.0066      Z:     0.0113     Total:     4.5865

  Dipole Moment: [D]
     X:    11.6576      Y:     0.0167      Z:     0.0288     Total:    11.6577


*** tstop() called on g11 at Thu Nov  8 16:14:04 2018
Module time:
	user time   =      82.63 seconds =       1.38 minutes
	system time =       0.98 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    1555.99 seconds =      25.93 minutes
	system time =      22.41 seconds =       0.37 minutes
	total time  =        459 seconds =       7.65 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:14:04 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.3917992399572086 [Eh]
	 Singles Energy            =      -0.0000000000006316 [Eh]
	 Same-Spin Energy          =      -0.4876503775802142 [Eh]
	 Opposite-Spin Energy      =      -1.2312970979843336 [Eh]
	 Correlation Energy        =      -1.7189474755651795 [Eh]
	 Total Energy              =    -529.1107467155223958 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1625501258600714 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4775565175812002 [Eh]
	 SCS Correlation Energy    =      -1.6401066434419034 [Eh]
	 SCS Total Energy          =    -529.0319058833990766 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:14:09 2018
Module time:
	user time   =      18.73 seconds =       0.31 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1574.72 seconds =      26.25 minutes
	system time =      23.06 seconds =       0.38 minutes
	total time  =        464 seconds =       7.73 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.11074671552240)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.194647461079        0.000000000000        0.000000000000
        2     -529.110746715522       52.648514894102       52.648514894102

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.5    52.648515
Molecule: Setting geometry variable R to 2.952965
Molecule: Setting geometry variable A to 61.699244


   ===> 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 g11
*** at Thu Nov  8 16:14:10 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01778  C =      0.01778 [cm^-1]
  Rotational constants: A =   2798.53657  B =    533.00114  C =    533.00063 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.9692364079E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76698763179172    3.52767e+02   1.48800e-01 
   @DF-RHF iter   1:   -54.96377845614915   -4.07731e+02   6.99569e-02 
   @DF-RHF iter   2:  -256.63254839681804   -2.01669e+02   4.94537e-02 DIIS
   @DF-RHF iter   3:  -294.31849258300355   -3.76859e+01   1.30843e-02 DIIS
   @DF-RHF iter   4:  -296.69433224511789   -2.37584e+00   1.40239e-03 DIIS
   @DF-RHF iter   5:  -296.74023374425684   -4.59015e-02   5.35050e-04 DIIS
   @DF-RHF iter   6:  -296.74341177887675   -3.17803e-03   1.25329e-04 DIIS
   @DF-RHF iter   7:  -296.74355435913424   -1.42580e-04   5.03531e-05 DIIS
   @DF-RHF iter   8:  -296.74358289952937   -2.85404e-05   9.71552e-06 DIIS
   @DF-RHF iter   9:  -296.74358495458875   -2.05506e-06   9.92865e-07 DIIS
   @DF-RHF iter  10:  -296.74358505604437   -1.01456e-07   2.52946e-07 DIIS
   @DF-RHF iter  11:  -296.74358506111645   -5.07208e-09   4.26857e-08 DIIS
   @DF-RHF iter  12:  -296.74358506127743   -1.60981e-10   1.08766e-08 DIIS
   @DF-RHF iter  13:  -296.74358506128215   -4.71800e-12   3.32965e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464656     2A     -5.312840     3A     -5.312840  
       4A     -5.312835     5A     -2.006734     6A     -2.006734  
       7A     -2.006734     8A     -2.006734     9A     -2.006732  
      10A     -0.607691    11A     -0.126069    12A     -0.126069  
      13A     -0.126043  

    Virtual:                                                              

      14A      0.161440    15A      0.167195    16A      0.174487  
      17A      0.174487    18A      0.188767    19A      0.188767  
      20A      0.205499    21A      0.205499    22A      0.237505  
      23A      0.238598    24A      0.300763    25A      0.300763  
      26A      0.302607    27A      0.338323    28A      0.338723  
      29A      0.338725    30A      0.340129    31A      0.340129  
      32A      0.345063    33A      0.357915    34A      0.357915  
      35A      0.377502    36A      0.377524    37A      0.377808  
      38A      0.387760    39A      0.387760    40A      0.408058  
      41A      0.421509    42A      0.421509    43A      0.424761  
      44A      0.424761    45A      0.434528    46A      0.442518  
      47A      0.457613    48A      0.476698    49A      0.476698  
      50A      0.485439    51A      0.500070    52A      0.500078  
      53A      0.513197    54A      0.513198    55A      0.523642  
      56A      0.544395    57A      0.554661    58A      0.554663  
      59A      0.555368    60A      0.556279    61A      0.556280  
      62A      0.582228    63A      0.595311    64A      0.610928  
      65A      0.610928    66A      0.617890    67A      0.617893  
      68A      0.621751    69A      0.642961    70A      0.650442  
      71A      0.650443    72A      0.659932    73A      0.659932  
      74A      0.674023    75A      0.679764    76A      0.679766  
      77A      0.686367    78A      0.686368    79A      0.696728  
      80A      0.696729    81A      0.723773    82A      0.730195  
      83A      0.730195    84A      0.740875    85A      0.740875  
      86A      0.746898    87A      0.766494    88A      0.766497  
      89A      0.769004    90A      0.797026    91A      0.817483  
      92A      0.840370    93A      0.840372    94A      0.842131  
      95A      0.844860    96A      0.844866    97A      0.871927  
      98A      0.874970    99A      0.882793   100A      0.890472  
     101A      0.890472   102A      0.902273   103A      0.902273  
     104A      0.914875   105A      0.929742   106A      0.929743  
     107A      0.942661   108A      0.942661   109A      0.951894  
     110A      0.951895   111A      1.017828   112A      1.046939  
     113A      1.046939   114A      1.110257   115A      1.142797  
     116A      1.142860   117A      1.145599   118A      1.167438  
     119A      1.198895   120A      1.198899   121A      1.203395  
     122A      1.299730   123A      1.303644   124A      1.319936  
     125A      1.319937   126A      1.325137   127A      1.352995  
     128A      1.353004   129A      1.378406   130A      1.381247  
     131A      1.381255   132A      1.422490   133A      1.432275  
     134A      1.436228   135A      1.436232   136A      1.449449  
     137A      1.449459   138A      1.470361   139A      1.481690  
     140A      1.543568   141A      1.543568   142A      1.546035  
     143A      1.556576   144A      1.556586   145A      1.561776  
     146A      1.583048   147A      1.583056   148A      1.590464  
     149A      1.605312   150A      1.605317   151A      1.614227  
     152A      1.674936   153A      1.674974   154A      1.684213  
     155A      1.684315   156A      1.684316   157A      1.713720  
     158A      1.730117   159A      1.730117   160A      1.745036  
     161A      1.749200   162A      1.749201   163A      1.757223  
     164A      1.757224   165A      1.789950   166A      1.789965  
     167A      1.810526   168A      1.810536   169A      1.872493  
     170A      1.872499   171A      1.872536   172A      1.985095  
     173A      2.014467   174A      2.029442   175A      2.029444  
     176A      2.040381   177A      2.049097   178A      2.049098  
     179A      2.122705   180A      2.122711   181A      2.151879  
     182A      2.174871   183A      2.174877   184A      2.196676  
     185A      2.196686   186A      2.201227   187A      2.201232  
     188A      2.221136   189A      2.245598   190A      2.255257  
     191A      2.348511   192A      2.348514   193A      2.351361  
     194A      2.356969   195A      2.356984   196A      2.411447  
     197A      2.447257   198A      2.447259   199A      2.473241  
     200A      2.493115   201A      2.515741   202A      2.515748  
     203A      2.584847   204A      2.584852   205A      2.733368  
     206A      2.755729   207A      2.755729   208A      2.928796  
     209A      2.963795   210A      2.963795   211A      2.972310  
     212A      2.972311   213A      3.438011   214A      3.501490  
     215A      3.631467   216A      3.633571   217A      3.650938  
     218A      3.705274   219A      3.762041   220A      3.762042  
     221A      3.776338   222A      3.783672   223A      3.783677  
     224A      3.812363   225A      3.812367   226A      3.817617  
     227A      3.817832   228A      3.819092   229A      3.855433  
     230A      3.881400   231A      3.881431   232A      3.932573  
     233A      3.946222   234A      3.946226   235A      4.013615  
     236A      4.013619   237A      4.045907   238A      4.128064  
     239A      4.128066   240A      4.193100   241A      4.193100  
     242A      4.209129   243A      4.278843   244A      4.284224  
     245A      4.284225   246A      4.291168   247A      4.291168  
     248A      4.315272   249A      4.317592   250A      4.317600  
     251A      4.357993   252A      4.387128   253A      4.387142  
     254A      4.402699   255A      4.402699   256A      4.423246  
     257A      4.427451   258A      4.427451   259A      4.442462  
     260A      4.452675   261A      4.503256   262A      4.503263  
     263A      4.542005   264A      4.542015   265A      4.542248  
     266A      4.575538   267A      4.575580   268A      4.591002  
     269A      4.663813   270A      4.721019   271A      4.757832  
     272A      4.757839   273A      4.760619   274A      4.760620  
     275A      4.826424   276A      4.840612   277A      4.840616  
     278A      4.859460   279A      4.870100   280A      4.874718  
     281A      4.874769   282A      4.875673   283A      4.878756  
     284A      4.889000   285A      4.904145   286A      4.904149  
     287A      4.936932   288A      4.936933   289A      4.985933  
     290A      4.985937   291A      4.987082   292A      5.026780  
     293A      5.026789   294A      5.063029   295A      5.064582  
     296A      5.064585   297A      5.072282   298A      5.072284  
     299A      5.155054   300A      5.155055   301A      5.156977  
     302A      5.183897   303A      5.191865   304A      5.191867  
     305A      5.208381   306A      5.208383   307A      5.250444  
     308A      5.250444   309A      5.264200   310A      5.325943  
     311A      5.363299   312A      5.363299   313A      5.382316  
     314A      5.382352   315A      5.402693   316A      5.417150  
     317A      5.488558   318A      5.549973   319A      5.549983  
     320A      5.615152   321A      5.615153   322A      5.660936  
     323A      5.660937   324A      5.711330   325A      5.711331  
     326A      5.723533   327A      5.813327   328A      5.903959  
     329A      5.965642   330A      6.062798   331A      6.062799  
     332A      6.085305   333A      6.085308   334A      6.094752  
     335A      6.183626   336A      6.183628   337A      6.201728  
     338A      6.288265   339A      6.288265   340A      6.312076  
     341A      6.443806   342A      6.539266   343A      6.539267  
     344A      6.552873   345A      6.573132   346A      6.665722  
     347A      6.665723   348A      7.233977   349A      7.233977  
     350A      7.286411   351A      7.286412   352A      7.307512  
     353A      7.313135   354A      7.490177   355A      7.490178  
     356A      7.746487   357A      7.882321   358A      7.882325  
     359A      7.911475   360A      7.954365   361A      8.102275  
     362A      8.102278   363A      8.199421   364A      8.199424  
     365A      8.551749   366A      8.587346   367A     11.035709  
     368A     11.154588   369A     11.154590   370A     11.173857  
     371A     11.173858   372A     11.784833   373A     35.714874  
     374A     35.714884   375A     35.890102   376A     44.059089  
     377A     66.934106   378A     67.027840   379A     67.027842  
     380A     67.119573   381A     67.119576   382A     67.961041  
     383A    119.031464  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358506128215

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6417518932712483
    Two-Electron Energy =                 227.8981668319891583
    Total Energy =                       -296.7435850612820900



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -122.8322      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   127.7450      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     4.9128      Y:     0.0075      Z:     0.0130     Total:     4.9128

  Dipole Moment: [D]
     X:    12.4872      Y:     0.0191      Z:     0.0331     Total:    12.4872


*** tstop() called on g11 at Thu Nov  8 16:14:29 2018
Module time:
	user time   =      63.35 seconds =       1.06 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    1638.67 seconds =      27.31 minutes
	system time =      23.58 seconds =       0.39 minutes
	total time  =        484 seconds =       8.07 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:14:29 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435850612821469 [Eh]
	 Singles Energy            =      -0.0000000000000242 [Eh]
	 Same-Spin Energy          =      -0.2140088479773594 [Eh]
	 Opposite-Spin Energy      =      -0.3873509165604683 [Eh]
	 Correlation Energy        =      -0.6013597645378519 [Eh]
	 Total Energy              =    -297.3449448258199936 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0713362826591198 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4648210998725619 [Eh]
	 SCS Correlation Energy    =      -0.5361573825317059 [Eh]
	 SCS Total Energy          =    -297.2797424438138592 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:14:33 2018
Module time:
	user time   =      13.10 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1651.78 seconds =      27.53 minutes
	system time =      24.07 seconds =       0.40 minutes
	total time  =        488 seconds =       8.13 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34494482581999)

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


*** tstart() called on g11
*** at Thu Nov  8 16:14:33 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01778  C =      0.01778 [cm^-1]
  Rotational constants: A =   2798.53657  B =    533.00114  C =    533.00063 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.9692364079E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24846323032756   -2.35248e+02   2.60927e-02 
   @DF-RHF iter   1:  -230.69399662504418    4.55447e+00   1.70713e-03 
   @DF-RHF iter   2:  -230.77505032662654   -8.10537e-02   4.68505e-04 DIIS
   @DF-RHF iter   3:  -230.78094924557854   -5.89892e-03   1.67300e-04 DIIS
   @DF-RHF iter   4:  -230.78181247086022   -8.63225e-04   5.16626e-05 DIIS
   @DF-RHF iter   5:  -230.78190232437524   -8.98535e-05   1.20714e-05 DIIS
   @DF-RHF iter   6:  -230.78191204879914   -9.72442e-06   3.36477e-06 DIIS
   @DF-RHF iter   7:  -230.78191284245051   -7.93651e-07   6.16099e-07 DIIS
   @DF-RHF iter   8:  -230.78191286803303   -2.55825e-08   1.43372e-07 DIIS
   @DF-RHF iter   9:  -230.78191286895907   -9.26036e-10   5.72037e-08 DIIS
   @DF-RHF iter  10:  -230.78191286907020   -1.11129e-10   8.94446e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241607     2A    -11.241071     3A    -11.241071  
       4A    -11.239910     5A    -11.239910     6A    -11.239341  
       7A     -1.141451     8A     -1.009049     9A     -1.009049  
      10A     -0.819799    11A     -0.819799    12A     -0.702442  
      13A     -0.642832    14A     -0.614081    15A     -0.584371  
      16A     -0.584371    17A     -0.496937    18A     -0.493586  
      19A     -0.493586    20A     -0.334773    21A     -0.334773  

    Virtual:                                                              

      22A      0.041099    23A      0.054249    24A      0.054249  
      25A      0.075309    26A      0.103464    27A      0.103464  
      28A      0.105804    29A      0.105804    30A      0.112081  
      31A      0.112081    32A      0.126784    33A      0.136064  
      34A      0.153706    35A      0.191546    36A      0.191546  
      37A      0.195085    38A      0.212450    39A      0.217350  
      40A      0.217350    41A      0.227783    42A      0.227785  
      43A      0.244418    44A      0.244419    45A      0.249608  
      46A      0.249608    47A      0.274548    48A      0.276220  
      49A      0.286527    50A      0.286527    51A      0.296278  
      52A      0.297025    53A      0.329116    54A      0.329116  
      55A      0.334596    56A      0.334597    57A      0.339823  
      58A      0.339824    59A      0.340887    60A      0.365535  
      61A      0.365536    62A      0.375864    63A      0.375867  
      64A      0.388861    65A      0.391217    66A      0.399782  
      67A      0.410190    68A      0.429118    69A      0.429118  
      70A      0.434013    71A      0.437488    72A      0.437993  
      73A      0.449549    74A      0.449550    75A      0.468510  
      76A      0.468510    77A      0.472776    78A      0.483531  
      79A      0.483531    80A      0.507315    81A      0.507316  
      82A      0.520284    83A      0.527150    84A      0.527156  
      85A      0.531454    86A      0.539880    87A      0.562673  
      88A      0.562674    89A      0.573615    90A      0.573615  
      91A      0.589078    92A      0.589079    93A      0.601132  
      94A      0.609853    95A      0.609853    96A      0.616933  
      97A      0.616934    98A      0.634992    99A      0.634992  
     100A      0.651586   101A      0.676892   102A      0.681446  
     103A      0.689280   104A      0.689284   105A      0.696518  
     106A      0.705986   107A      0.773411   108A      0.773415  
     109A      0.786521   110A      0.786525   111A      0.787182  
     112A      0.800962   113A      0.806313   114A      0.806315  
     115A      0.807042   116A      0.807334   117A      0.826666  
     118A      0.826666   119A      0.846845   120A      0.846845  
     121A      0.882177   122A      0.882177   123A      0.888232  
     124A      0.897955   125A      0.897958   126A      0.904445  
     127A      0.909679   128A      0.909680   129A      0.910808  
     130A      0.938764   131A      0.938770   132A      0.952081  
     133A      0.952082   134A      0.965918   135A      0.969173  
     136A      1.052563   137A      1.071186   138A      1.071219  
     139A      1.082965   140A      1.090623   141A      1.105630  
     142A      1.107772   143A      1.107796   144A      1.123894  
     145A      1.140425   146A      1.140426   147A      1.160878  
     148A      1.160884   149A      1.248706   150A      1.268536  
     151A      1.280018   152A      1.285957   153A      1.285963  
     154A      1.385327   155A      1.385328   156A      1.420382  
     157A      1.420384   158A      1.430342   159A      1.435779  
     160A      1.435780   161A      1.488908   162A      1.494047  
     163A      1.494165   164A      1.563594   165A      1.588908  
     166A      1.588908   167A      1.628095   168A      1.630531  
     169A      1.630532   170A      1.663420   171A      1.663421  
     172A      1.679145   173A      1.679145   174A      1.704690  
     175A      1.722399   176A      1.722400   177A      1.803407  
     178A      1.845021   179A      1.845021   180A      1.876561  
     181A      1.883711   182A      1.949556   183A      1.949557  
     184A      1.997762   185A      1.997766   186A      2.015499  
     187A      2.021650   188A      2.043734   189A      2.052681  
     190A      2.052688   191A      2.053962   192A      2.053963  
     193A      2.072478   194A      2.115751   195A      2.137024  
     196A      2.182318   197A      2.182319   198A      2.201573  
     199A      2.201573   200A      2.209403   201A      2.209407  
     202A      2.218596   203A      2.251273   204A      2.321732  
     205A      2.321748   206A      2.356650   207A      2.357293  
     208A      2.357295   209A      2.376340   210A      2.376354  
     211A      2.439837   212A      2.439839   213A      2.444678  
     214A      2.444701   215A      2.465296   216A      2.491552  
     217A      2.515050   218A      2.561747   219A      2.561754  
     220A      2.638656   221A      2.684168   222A      2.692138  
     223A      2.692139   224A      2.726504   225A      2.726514  
     226A      2.748683   227A      2.898934   228A      2.898954  
     229A      2.902566   230A      2.951545   231A      3.025021  
     232A      3.025022   233A      3.071565   234A      3.071566  
     235A      3.105073   236A      3.127380   237A      3.127387  
     238A      3.166118   239A      3.223202   240A      3.223206  
     241A      3.255964   242A      3.255965   243A      3.269891  
     244A      3.344565   245A      3.405915   246A      3.459707  
     247A      3.459707   248A      3.460384   249A      3.460385  
     250A      3.473624   251A      3.481467   252A      3.481468  
     253A      3.505378   254A      3.550447   255A      3.550472  
     256A      3.555920   257A      3.555921   258A      3.586821  
     259A      3.598030   260A      3.598037   261A      3.644782  
     262A      3.644784   263A      3.690761   264A      3.712438  
     265A      3.717747   266A      3.717748   267A      3.725189  
     268A      3.760782   269A      3.760782   270A      3.781537  
     271A      3.798038   272A      3.798038   273A      3.865283  
     274A      3.865289   275A      3.869454   276A      3.878861  
     277A      3.878864   278A      3.934691   279A      3.950785  
     280A      3.962537   281A      4.017767   282A      4.017772  
     283A      4.028149   284A      4.054822   285A      4.073913  
     286A      4.099057   287A      4.099067   288A      4.120413  
     289A      4.146178   290A      4.174585   291A      4.174587  
     292A      4.188982   293A      4.188988   294A      4.242408  
     295A      4.256395   296A      4.256396   297A      4.335285  
     298A      4.335286   299A      4.392214   300A      4.392222  
     301A      4.462737   302A      4.462738   303A      4.532182  
     304A      4.537232   305A      4.546574   306A      4.547702  
     307A      4.580648   308A      4.580649   309A      4.600811  
     310A      4.600812   311A      4.602425   312A      4.602426  
     313A      4.628412   314A      4.671407   315A      4.671411  
     316A      4.707674   317A      4.718918   318A      4.718919  
     319A      4.818108   320A      4.818109   321A      4.917284  
     322A      4.998487   323A      5.036667   324A      5.036667  
     325A      5.045198   326A      5.097858   327A      5.097858  
     328A      5.148534   329A      5.148535   330A      5.149307  
     331A      5.155900   332A      5.155902   333A      5.202877  
     334A      5.250050   335A      5.328125   336A      5.328126  
     337A      5.347795   338A      5.558367   339A      5.558367  
     340A      5.576954   341A      5.576955   342A      5.737301  
     343A      5.737302   344A      5.750096   345A      5.751807  
     346A      5.879042   347A      5.983376   348A      5.983377  
     349A      6.076901   350A      6.126958   351A      6.126958  
     352A      6.217582   353A      6.495465   354A      6.495466  
     355A      6.654566   356A      7.200784   357A     10.225201  
     358A     10.262712   359A     10.262717   360A     10.266313  
     361A     10.273810   362A     10.324380   363A     10.324388  
     364A     10.544896   365A     10.544919   366A     10.704465  
     367A     12.773444   368A     12.773450   369A     12.853182  
     370A     12.853188   371A     12.871545   372A     17.357388  
     373A     24.211317   374A     24.305370   375A     24.305371  
     376A     24.387784   377A     24.387786   378A     25.183384  
     379A     84.403170   380A     84.403183   381A     84.600097  
     382A     88.611517   383A    289.302002  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78191286907020

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7069290750590653
    Two-Electron Energy =                 277.3296536979561324
    Total Energy =                       -230.7819128690701973



Properties 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:    -0.0055      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0055      Y:     0.0000      Z:     0.0000     Total:     0.0055

  Dipole Moment: [D]
     X:    -0.0140      Y:     0.0000      Z:     0.0000     Total:     0.0140


*** tstop() called on g11 at Thu Nov  8 16:14:52 2018
Module time:
	user time   =      63.33 seconds =       1.06 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    1715.14 seconds =      28.59 minutes
	system time =      24.68 seconds =       0.41 minutes
	total time  =        507 seconds =       8.45 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:14:52 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7819128690701973 [Eh]
	 Singles Energy            =      -0.0000000000001259 [Eh]
	 Same-Spin Energy          =      -0.2503542533328015 [Eh]
	 Opposite-Spin Energy      =      -0.8165771648381811 [Eh]
	 Correlation Energy        =      -1.0669314181711085 [Eh]
	 Total Energy              =    -231.8488442872412918 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834514177776005 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9798925978058173 [Eh]
	 SCS Correlation Energy    =      -1.0633440155835436 [Eh]
	 SCS Total Energy          =    -231.8452568846537361 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:14:56 2018
Module time:
	user time   =      14.66 seconds =       0.24 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1729.81 seconds =      28.83 minutes
	system time =      25.21 seconds =       0.42 minutes
	total time  =        511 seconds =       8.52 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84884428724129)

   ==> 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 g11
*** at Thu Nov  8 16:14:56 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01778  C =      0.01778 [cm^-1]
  Rotational constants: A =   2798.53657  B =    533.00114  C =    533.00063 [MHz]
  Nuclear repulsion =  384.668011195967892

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 6.9692364079E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60482653314264    9.56048e+01   1.47086e-01 
   @DF-RHF iter   1:  -312.88876335224802   -4.08494e+02   5.84407e-02 
   @DF-RHF iter   2:  -145.30017846485651    1.67589e+02   8.66863e-02 DIIS
   @DF-RHF iter   3:  -402.86626396876602   -2.57566e+02   9.11674e-02 DIIS
   @DF-RHF iter   4:  -462.90748090936518   -6.00412e+01   6.91315e-02 DIIS
   @DF-RHF iter   5:  -520.91457661172467   -5.80071e+01   2.26711e-02 DIIS
   @DF-RHF iter   6:  -524.54252430851943   -3.62795e+00   1.28010e-02 DIIS
   @DF-RHF iter   7:  -527.04016539441636   -2.49764e+00   4.73820e-03 DIIS
   @DF-RHF iter   8:  -527.40359562375204   -3.63430e-01   1.00881e-03 DIIS
   @DF-RHF iter   9:  -527.41696905089816   -1.33734e-02   2.49258e-04 DIIS
   @DF-RHF iter  10:  -527.41800825511166   -1.03920e-03   7.78405e-05 DIIS
   @DF-RHF iter  11:  -527.41820534562373   -1.97091e-04   1.66753e-05 DIIS
   @DF-RHF iter  12:  -527.41821860858602   -1.32630e-05   4.98907e-06 DIIS
   @DF-RHF iter  13:  -527.41821958733544   -9.78749e-07   2.23040e-06 DIIS
   @DF-RHF iter  14:  -527.41821975636390   -1.69028e-07   6.11164e-07 DIIS
   @DF-RHF iter  15:  -527.41821977737311   -2.10092e-08   1.67136e-07 DIIS
   @DF-RHF iter  16:  -527.41821978025064   -2.87753e-09   5.14570e-08 DIIS
   @DF-RHF iter  17:  -527.41821978046505   -2.14413e-10   1.93253e-08 DIIS
   @DF-RHF iter  18:  -527.41821978050234   -3.72893e-11   7.08717e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.103361     2A    -11.102822     3A    -11.102822  
       4A    -11.101661     5A    -11.101660     6A    -11.101091  
       7A     -7.444819     8A     -5.293269     9A     -5.292993  
      10A     -5.292993    11A     -1.987585    12A     -1.987584  
      13A     -1.987557    14A     -1.987348    15A     -1.987348  
      16A     -1.006857    17A     -0.873134    18A     -0.873133  
      19A     -0.684208    20A     -0.684208    21A     -0.613471  
      22A     -0.566709    23A     -0.509591    24A     -0.476852  
      25A     -0.450114    26A     -0.450114    27A     -0.361885  
      28A     -0.359045    29A     -0.359045    30A     -0.220310  
      31A     -0.220310    32A     -0.095298    33A     -0.095291  
      34A     -0.087528  

    Virtual:                                                              

      35A      0.171496    36A      0.174516    37A      0.174516  
      38A      0.183833    39A      0.203296    40A      0.203297  
      41A      0.205680    42A      0.205681    43A      0.234132  
      44A      0.243192    45A      0.243192    46A      0.258735  
      47A      0.309897    48A      0.310644    49A      0.310653  
      50A      0.322765    51A      0.345986    52A      0.345986  
      53A      0.367167    54A      0.367169    55A      0.373940  
      56A      0.373940    57A      0.384746    58A      0.397450  
      59A      0.397738    60A      0.397739    61A      0.403002  
      62A      0.418835    63A      0.420342    64A      0.420342  
      65A      0.427625    66A      0.436772    67A      0.436772  
      68A      0.446607    69A      0.446607    70A      0.449308  
      71A      0.449308    72A      0.496151    73A      0.496153  
      74A      0.500356    75A      0.517257    76A      0.523816  
      77A      0.526590    78A      0.526590    79A      0.533719  
      80A      0.536659    81A      0.555404    82A      0.555404  
      83A      0.557311    84A      0.573686    85A      0.573688  
      86A      0.576566    87A      0.596075    88A      0.596076  
      89A      0.616684    90A      0.616685    91A      0.624560  
      92A      0.624866    93A      0.624924    94A      0.638842  
      95A      0.663187    96A      0.679106    97A      0.679106  
      98A      0.684814    99A      0.686460   100A      0.686460  
     101A      0.702937   102A      0.702938   103A      0.703552  
     104A      0.703553   105A      0.716662   106A      0.716662  
     107A      0.720120   108A      0.733003   109A      0.733003  
     110A      0.759380   111A      0.767005   112A      0.767005  
     113A      0.767058   114A      0.785426   115A      0.802028  
     116A      0.802036   117A      0.818577   118A      0.832765  
     119A      0.832772   120A      0.860671   121A      0.917995  
     122A      0.917998   123A      0.927010   124A      0.929316  
     125A      0.931530   126A      0.931809   127A      0.950212  
     128A      0.950213   129A      0.967672   130A      0.967672  
     131A      0.984763   132A      0.984765   133A      1.003079  
     134A      1.003080   135A      1.013077   136A      1.026270  
     137A      1.026271   138A      1.029315   139A      1.029316  
     140A      1.041685   141A      1.052641   142A      1.052643  
     143A      1.057984   144A      1.078706   145A      1.101621  
     146A      1.144284   147A      1.144284   148A      1.191020  
     149A      1.211026   150A      1.215278   151A      1.219390  
     152A      1.219393   153A      1.238677   154A      1.238677  
     155A      1.245951   156A      1.245952   157A      1.248779  
     158A      1.285925   159A      1.330801   160A      1.384523  
     161A      1.384523   162A      1.400239   163A      1.427022  
     164A      1.445517   165A      1.486450   166A      1.486455  
     167A      1.506991   168A      1.522010   169A      1.522014  
     170A      1.537008   171A      1.537014   172A      1.564366  
     173A      1.564367   174A      1.573995   175A      1.586371  
     176A      1.601113   177A      1.601165   178A      1.679165  
     179A      1.679167   180A      1.695000   181A      1.720771  
     182A      1.725345   183A      1.725363   184A      1.762682  
     185A      1.762683   186A      1.804371   187A      1.804372  
     188A      1.817091   189A      1.817091   190A      1.831757  
     191A      1.905906   192A      1.905908   193A      1.923735  
     194A      1.923736   195A      1.945417   196A      2.011481  
     197A      2.029941   198A      2.047924   199A      2.075008  
     200A      2.075021   201A      2.093784   202A      2.093788  
     203A      2.141124   204A      2.141137   205A      2.144621  
     206A      2.144624   207A      2.161435   208A      2.228526  
     209A      2.228530   210A      2.234018   211A      2.245691  
     212A      2.245696   213A      2.257348   214A      2.327419  
     215A      2.331386   216A      2.347635   217A      2.347636  
     218A      2.349354   219A      2.356159   220A      2.356161  
     221A      2.388653   222A      2.388678   223A      2.495338  
     224A      2.495339   225A      2.546769   226A      2.546772  
     227A      2.595935   228A      2.650234   229A      2.763711  
     230A      2.820802   231A      2.826103   232A      2.826104  
     233A      2.835889   234A      2.835892   235A      2.841042  
     236A      3.014276   237A      3.014283   238A      3.026855  
     239A      3.085925   240A      3.159393   241A      3.159394  
     242A      3.204150   243A      3.204150   244A      3.230499  
     245A      3.259501   246A      3.259501   247A      3.295463  
     248A      3.350373   249A      3.350376   250A      3.386267  
     251A      3.386269   252A      3.396952   253A      3.477619  
     254A      3.527747   255A      3.532726   256A      3.532773  
     257A      3.575065   258A      3.575065   259A      3.587666  
     260A      3.601863   261A      3.601863   262A      3.613716  
     263A      3.613717   264A      3.616214   265A      3.636381  
     266A      3.640002   267A      3.640003   268A      3.698065  
     269A      3.698068   270A      3.754111   271A      3.774712  
     272A      3.774731   273A      3.783079   274A      3.827322  
     275A      3.844414   276A      3.844415   277A      3.848231  
     278A      3.892115   279A      3.892115   280A      3.893985  
     281A      3.923343   282A      3.923353   283A      3.932165  
     284A      3.932167   285A      3.965975   286A      3.966359  
     287A      3.975509   288A      3.975538   289A      4.026938  
     290A      4.054358   291A      4.054375   292A      4.070080  
     293A      4.083997   294A      4.089997   295A      4.090010  
     296A      4.103533   297A      4.161766   298A      4.167570  
     299A      4.167587   300A      4.187890   301A      4.205693  
     302A      4.260242   303A      4.261296   304A      4.261311  
     305A      4.281517   306A      4.311185   307A      4.311187  
     308A      4.331217   309A      4.331231   310A      4.390808  
     311A      4.390809   312A      4.408201   313A      4.467658  
     314A      4.467659   315A      4.523115   316A      4.523115  
     317A      4.596605   318A      4.596607   319A      4.662426  
     320A      4.677030   321A      4.678223   322A      4.712924  
     323A      4.714379   324A      4.714381   325A      4.738266  
     326A      4.738266   327A      4.739867   328A      4.739868  
     329A      4.807325   330A      4.807329   331A      4.839838  
     332A      4.852144   333A      4.852145   334A      4.951771  
     335A      4.951772   336A      5.053765   337A      5.127904  
     338A      5.169431   339A      5.169432   340A      5.176966  
     341A      5.232439   342A      5.232444   343A      5.286057  
     344A      5.286815   345A      5.286822   346A      5.291586  
     347A      5.291588   348A      5.335841   349A      5.368076  
     350A      5.385755   351A      5.461760   352A      5.461761  
     353A      5.480135   354A      5.692103   355A      5.692104  
     356A      5.709167   357A      5.709168   358A      5.871067  
     359A      5.871068   360A      5.884348   361A      5.885440  
     362A      6.012750   363A      6.117999   364A      6.118000  
     365A      6.213992   366A      6.260916   367A      6.260917  
     368A      6.352229   369A      6.630269   370A      6.630270  
     371A      6.788885   372A      7.335750   373A     24.348310  
     374A     24.442854   375A     24.442854   376A     24.525714  
     377A     24.525716   378A     25.321217   379A     35.735347  
     380A     35.735358   381A     35.910157   382A     44.079420  
     383A    119.052992  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.41821978050234

   => Energetics <=

    Nuclear Repulsion Energy =            384.6680111959678925
    One-Electron Energy =               -1606.4484210652399270
    Two-Electron Energy =                 694.3621900887696938
    Total Energy =                       -527.4182197805023407



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -122.8322      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   127.5538      Y:     0.1946      Z:     0.3371

  Dipole Moment: [e a0]
     X:     4.7216      Y:     0.0066      Z:     0.0114     Total:     4.7217

  Dipole Moment: [D]
     X:    12.0012      Y:     0.0168      Z:     0.0290     Total:    12.0013


*** tstop() called on g11 at Thu Nov  8 16:15:19 2018
Module time:
	user time   =      81.28 seconds =       1.35 minutes
	system time =       0.97 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    1811.12 seconds =      30.19 minutes
	system time =      26.18 seconds =       0.44 minutes
	total time  =        534 seconds =       8.90 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:15:19 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.4182197805023407 [Eh]
	 Singles Energy            =      -0.0000000000005562 [Eh]
	 Same-Spin Energy          =      -0.4846617129444850 [Eh]
	 Opposite-Spin Energy      =      -1.2273439116479068 [Eh]
	 Correlation Energy        =      -1.7120056245929480 [Eh]
	 Total Energy              =    -529.1302254050953024 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1615539043148283 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4728126939774882 [Eh]
	 SCS Correlation Energy    =      -1.6343665982928728 [Eh]
	 SCS Total Energy          =    -529.0525863787952403 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:15:25 2018
Module time:
	user time   =      18.22 seconds =       0.30 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    1829.34 seconds =      30.49 minutes
	system time =      26.80 seconds =       0.45 minutes
	total time  =        540 seconds =       9.00 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.13022540509530)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.193789113061        0.000000000000        0.000000000000
        2     -529.130225405095       39.886830603862       39.886830603862

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.6    39.886831
Molecule: Setting geometry variable R to 3.041381
Molecule: Setting geometry variable A to 62.592425


   ===> 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 g11
*** at Thu Nov  8 16:15:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01660  C =      0.01660 [cm^-1]
  Rotational constants: A =   2798.53539  B =    497.69677  C =    497.69636 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.0475768485E-07.
  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:   352.76437703177066    3.52764e+02   1.47588e-01 
   @DF-RHF iter   1:   -53.94869632785732   -4.06713e+02   6.96839e-02 
   @DF-RHF iter   2:  -256.65469821340173   -2.02706e+02   4.93801e-02 DIIS
   @DF-RHF iter   3:  -294.27317895971669   -3.76185e+01   1.32208e-02 DIIS
   @DF-RHF iter   4:  -296.69145834984067   -2.41828e+00   1.42972e-03 DIIS
   @DF-RHF iter   5:  -296.74011948947089   -4.86611e-02   5.45702e-04 DIIS
   @DF-RHF iter   6:  -296.74340792025924   -3.28843e-03   1.26509e-04 DIIS
   @DF-RHF iter   7:  -296.74355210391485   -1.44184e-04   5.06359e-05 DIIS
   @DF-RHF iter   8:  -296.74358071182900   -2.86079e-05   9.76870e-06 DIIS
   @DF-RHF iter   9:  -296.74358275649769   -2.04467e-06   9.93411e-07 DIIS
   @DF-RHF iter  10:  -296.74358285706404   -1.00566e-07   2.56782e-07 DIIS
   @DF-RHF iter  11:  -296.74358286225174   -5.18770e-09   4.33944e-08 DIIS
   @DF-RHF iter  12:  -296.74358286240897   -1.57229e-10   1.38174e-08 DIIS
   @DF-RHF iter  13:  -296.74358286241676   -7.78755e-12   3.70330e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464646     2A     -5.312829     3A     -5.312829  
       4A     -5.312825     5A     -2.006724     6A     -2.006724  
       7A     -2.006723     8A     -2.006723     9A     -2.006722  
      10A     -0.607687    11A     -0.126066    12A     -0.126066  
      13A     -0.126039  

    Virtual:                                                              

      14A      0.159868    15A      0.168709    16A      0.174495  
      17A      0.174495    18A      0.187847    19A      0.187847  
      20A      0.204727    21A      0.204727    22A      0.236740  
      23A      0.237529    24A      0.298990    25A      0.298991  
      26A      0.299342    27A      0.335524    28A      0.337569  
      29A      0.337570    30A      0.338277    31A      0.338280  
      32A      0.343677    33A      0.356936    34A      0.356937  
      35A      0.374768    36A      0.374768    37A      0.382630  
      38A      0.386676    39A      0.386676    40A      0.407138  
      41A      0.419388    42A      0.419389    43A      0.428078  
      44A      0.428079    45A      0.431493    46A      0.441338  
      47A      0.454246    48A      0.475429    49A      0.475429  
      50A      0.484372    51A      0.496744    52A      0.496752  
      53A      0.509871    54A      0.509872    55A      0.516372  
      56A      0.542825    57A      0.553479    58A      0.553480  
      59A      0.554103    60A      0.554104    61A      0.554287  
      62A      0.581124    63A      0.595817    64A      0.608093  
      65A      0.608093    66A      0.617718    67A      0.617721  
      68A      0.620875    69A      0.641798    70A      0.645080  
      71A      0.645086    72A      0.658278    73A      0.658278  
      74A      0.672818    75A      0.677606    76A      0.677607  
      77A      0.685118    78A      0.685118    79A      0.695784  
      80A      0.695785    81A      0.722083    82A      0.729445  
      83A      0.729446    84A      0.738134    85A      0.738134  
      86A      0.746538    87A      0.765605    88A      0.765609  
      89A      0.768136    90A      0.795786    91A      0.811229  
      92A      0.831513    93A      0.831516    94A      0.840233  
      95A      0.840239    96A      0.841022    97A      0.862140  
      98A      0.873410    99A      0.881263   100A      0.889593  
     101A      0.889593   102A      0.896817   103A      0.896817  
     104A      0.914049   105A      0.924265   106A      0.924266  
     107A      0.940502   108A      0.940503   109A      0.950287  
     110A      0.950287   111A      1.023806   112A      1.047052  
     113A      1.047053   114A      1.108418   115A      1.131979  
     116A      1.133866   117A      1.133913   118A      1.147544  
     119A      1.197535   120A      1.197537   121A      1.205115  
     122A      1.303462   123A      1.308222   124A      1.318985  
     125A      1.318985   126A      1.324314   127A      1.341094  
     128A      1.341105   129A      1.363762   130A      1.363771  
     131A      1.369824   132A      1.421007   133A      1.433641  
     134A      1.434197   135A      1.434201   136A      1.459351  
     137A      1.462315   138A      1.462316   139A      1.479228  
     140A      1.542227   141A      1.543026   142A      1.543027  
     143A      1.545039   144A      1.545063   145A      1.557943  
     146A      1.576401   147A      1.576405   148A      1.582784  
     149A      1.597378   150A      1.597598   151A      1.597729  
     152A      1.674680   153A      1.675229   154A      1.675822  
     155A      1.681074   156A      1.681074   157A      1.708433  
     158A      1.720744   159A      1.720744   160A      1.732470  
     161A      1.747138   162A      1.747138   163A      1.755989  
     164A      1.755989   165A      1.776420   166A      1.776435  
     167A      1.802444   168A      1.802451   169A      1.868327  
     170A      1.868329   171A      1.870090   172A      1.973767  
     173A      2.012186   174A      2.025426   175A      2.025427  
     176A      2.033232   177A      2.046384   178A      2.046384  
     179A      2.116407   180A      2.116413   181A      2.144393  
     182A      2.144405   183A      2.148437   184A      2.179351  
     185A      2.179355   186A      2.199934   187A      2.199944  
     188A      2.218456   189A      2.222692   190A      2.252457  
     191A      2.337343   192A      2.337345   193A      2.346243  
     194A      2.354865   195A      2.354874   196A      2.400951  
     197A      2.443669   198A      2.443670   199A      2.469304  
     200A      2.491290   201A      2.505647   202A      2.505651  
     203A      2.581054   204A      2.581057   205A      2.727095  
     206A      2.752256   207A      2.752257   208A      2.925753  
     209A      2.959297   210A      2.959297   211A      2.968729  
     212A      2.968730   213A      3.434721   214A      3.498007  
     215A      3.627441   216A      3.631638   217A      3.648116  
     218A      3.695380   219A      3.758865   220A      3.758866  
     221A      3.772089   222A      3.779058   223A      3.779061  
     224A      3.807161   225A      3.808565   226A      3.808690  
     227A      3.816792   228A      3.816796   229A      3.842029  
     230A      3.857393   231A      3.857439   232A      3.935722  
     233A      3.935724   234A      3.948154   235A      4.021363  
     236A      4.021369   237A      4.041559   238A      4.121871  
     239A      4.121872   240A      4.188166   241A      4.188167  
     242A      4.205761   243A      4.278966   244A      4.280396  
     245A      4.280399   246A      4.288983   247A      4.288983  
     248A      4.309331   249A      4.314483   250A      4.314487  
     251A      4.355614   252A      4.383762   253A      4.383777  
     254A      4.399043   255A      4.399043   256A      4.411466  
     257A      4.424068   258A      4.424069   259A      4.439750  
     260A      4.442136   261A      4.485476   262A      4.485490  
     263A      4.527458   264A      4.527467   265A      4.534828  
     266A      4.542402   267A      4.549592   268A      4.549650  
     269A      4.661072   270A      4.717660   271A      4.737174  
     272A      4.737180   273A      4.754863   274A      4.754864  
     275A      4.806277   276A      4.837591   277A      4.837592  
     278A      4.856774   279A      4.864999   280A      4.865006  
     281A      4.866544   282A      4.872029   283A      4.877364  
     284A      4.885424   285A      4.898042   286A      4.898045  
     287A      4.933750   288A      4.933751   289A      4.982778  
     290A      4.982783   291A      4.982887   292A      5.019726  
     293A      5.019735   294A      5.048864   295A      5.048866  
     296A      5.060513   297A      5.066933   298A      5.066935  
     299A      5.150454   300A      5.150455   301A      5.154410  
     302A      5.178602   303A      5.188110   304A      5.188111  
     305A      5.201015   306A      5.201017   307A      5.247448  
     308A      5.247449   309A      5.258869   310A      5.296051  
     311A      5.360120   312A      5.360120   313A      5.382423  
     314A      5.382434   315A      5.403098   316A      5.412716  
     317A      5.485024   318A      5.547104   319A      5.547109  
     320A      5.610726   321A      5.610727   322A      5.657727  
     323A      5.657729   324A      5.706863   325A      5.706864  
     326A      5.721849   327A      5.809514   328A      5.900719  
     329A      5.962413   330A      6.058347   331A      6.058348  
     332A      6.077869   333A      6.077871   334A      6.091159  
     335A      6.180200   336A      6.180202   337A      6.197736  
     338A      6.285030   339A      6.285030   340A      6.308181  
     341A      6.434876   342A      6.534029   343A      6.534031  
     344A      6.548727   345A      6.569716   346A      6.662368  
     347A      6.662369   348A      7.228884   349A      7.228884  
     350A      7.282821   351A      7.282822   352A      7.303151  
     353A      7.309022   354A      7.485826   355A      7.485827  
     356A      7.740880   357A      7.878836   358A      7.878840  
     359A      7.902690   360A      7.950403   361A      8.096257  
     362A      8.096259   363A      8.192375   364A      8.192378  
     365A      8.548184   366A      8.583942   367A     11.029422  
     368A     11.150454   369A     11.150456   370A     11.169041  
     371A     11.169042   372A     11.780448   373A     35.687742  
     374A     35.687752   375A     35.865445   376A     44.027283  
     377A     66.924515   378A     67.021313   379A     67.021315  
     380A     67.115085   381A     67.115087   382A     67.956579  
     383A    119.023336  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358286241676

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6419570164363222
    Two-Electron Energy =                 227.8983741540195922
    Total Energy =                       -296.7435828624167016



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -127.5565      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   132.6586      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     5.1021      Y:     0.0075      Z:     0.0130     Total:     5.1021

  Dipole Moment: [D]
     X:    12.9682      Y:     0.0191      Z:     0.0331     Total:    12.9683


*** tstop() called on g11 at Thu Nov  8 16:15:45 2018
Module time:
	user time   =      66.29 seconds =       1.10 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    1896.32 seconds =      31.61 minutes
	system time =      27.36 seconds =       0.46 minutes
	total time  =        560 seconds =       9.33 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:15:45 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435828624167584 [Eh]
	 Singles Energy            =      -0.0000000000000428 [Eh]
	 Same-Spin Energy          =      -0.2138024389923878 [Eh]
	 Opposite-Spin Energy      =      -0.3867132468961582 [Eh]
	 Correlation Energy        =      -0.6005156858885888 [Eh]
	 Total Energy              =    -297.3440985483053396 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0712674796641293 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4640558962753898 [Eh]
	 SCS Correlation Energy    =      -0.5353233759395619 [Eh]
	 SCS Total Energy          =    -297.2789062383563419 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:15:49 2018
Module time:
	user time   =      12.91 seconds =       0.22 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1909.23 seconds =      31.82 minutes
	system time =      27.84 seconds =       0.46 minutes
	total time  =        564 seconds =       9.40 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34409854830534)

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


*** tstart() called on g11
*** at Thu Nov  8 16:15:49 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01660  C =      0.01660 [cm^-1]
  Rotational constants: A =   2798.53539  B =    497.69677  C =    497.69636 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.0475768485E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24914983220984   -2.35249e+02   2.58711e-02 
   @DF-RHF iter   1:  -230.69404204587931    4.55511e+00   1.70745e-03 
   @DF-RHF iter   2:  -230.77513748444127   -8.10954e-02   4.68785e-04 DIIS
   @DF-RHF iter   3:  -230.78104000495620   -5.90252e-03   1.67452e-04 DIIS
   @DF-RHF iter   4:  -230.78190468133488   -8.64676e-04   5.16779e-05 DIIS
   @DF-RHF iter   5:  -230.78199458697611   -8.99056e-05   1.20742e-05 DIIS
   @DF-RHF iter   6:  -230.78200431552131   -9.72855e-06   3.36514e-06 DIIS
   @DF-RHF iter   7:  -230.78200510940428   -7.93883e-07   6.15486e-07 DIIS
   @DF-RHF iter   8:  -230.78200513498177   -2.55775e-08   1.41132e-07 DIIS
   @DF-RHF iter   9:  -230.78200513588797   -9.06198e-10   5.71942e-08 DIIS
   @DF-RHF iter  10:  -230.78200513599586   -1.07889e-10   8.23747e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241641     2A    -11.241105     3A    -11.241105  
       4A    -11.239945     5A    -11.239944     6A    -11.239375  
       7A     -1.141476     8A     -1.009074     9A     -1.009074  
      10A     -0.819825    11A     -0.819825    12A     -0.702468  
      13A     -0.642856    14A     -0.614111    15A     -0.584397  
      16A     -0.584396    17A     -0.496981    18A     -0.493613  
      19A     -0.493613    20A     -0.334782    21A     -0.334781  

    Virtual:                                                              

      22A      0.041319    23A      0.054360    24A      0.054360  
      25A      0.075305    26A      0.102753    27A      0.102754  
      28A      0.105893    29A      0.105893    30A      0.112100  
      31A      0.112100    32A      0.125568    33A      0.136060  
      34A      0.153948    35A      0.191517    36A      0.191517  
      37A      0.194815    38A      0.212442    39A      0.217287  
      40A      0.217287    41A      0.226428    42A      0.226429  
      43A      0.244435    44A      0.244435    45A      0.247816  
      46A      0.247816    47A      0.272817    48A      0.276235  
      49A      0.286798    50A      0.286798    51A      0.296297  
      52A      0.296382    53A      0.328904    54A      0.328904  
      55A      0.333271    56A      0.333272    57A      0.337034  
      58A      0.339542    59A      0.339543    60A      0.362993  
      61A      0.362994    62A      0.373686    63A      0.373688  
      64A      0.388904    65A      0.391238    66A      0.399802  
      67A      0.410212    68A      0.428729    69A      0.428729  
      70A      0.432449    71A      0.434007    72A      0.438036  
      73A      0.448397    74A      0.448398    75A      0.468033  
      76A      0.468033    77A      0.473270    78A      0.483603  
      79A      0.483603    80A      0.507311    81A      0.507311  
      82A      0.520346    83A      0.523697    84A      0.523699  
      85A      0.531025    86A      0.539894    87A      0.563247  
      88A      0.563247    89A      0.573270    90A      0.573270  
      91A      0.588422    92A      0.588423    93A      0.604536  
      94A      0.609836    95A      0.609836    96A      0.617017  
      97A      0.617018    98A      0.635039    99A      0.635040  
     100A      0.651559   101A      0.676886   102A      0.677483  
     103A      0.686221   104A      0.686227   105A      0.695413  
     106A      0.696512   107A      0.769243   108A      0.769247  
     109A      0.781831   110A      0.781835   111A      0.788141  
     112A      0.800945   113A      0.802529   114A      0.802530  
     115A      0.807101   116A      0.807445   117A      0.827387  
     118A      0.827387   119A      0.846925   120A      0.846925  
     121A      0.882251   122A      0.882251   123A      0.888338  
     124A      0.895198   125A      0.895201   126A      0.901744  
     127A      0.909435   128A      0.909435   129A      0.910882  
     130A      0.934994   131A      0.934997   132A      0.948732  
     133A      0.948732   134A      0.965956   135A      0.973016  
     136A      1.042276   137A      1.071176   138A      1.071220  
     139A      1.079723   140A      1.082945   141A      1.104800  
     142A      1.104836   143A      1.106004   144A      1.123887  
     145A      1.139440   146A      1.139441   147A      1.144207  
     148A      1.144210   149A      1.248382   150A      1.269019  
     151A      1.279737   152A      1.279804   153A      1.279873  
     154A      1.386327   155A      1.386327   156A      1.410968  
     157A      1.419795   158A      1.419797   159A      1.435589  
     160A      1.435589   161A      1.470100   162A      1.485021  
     163A      1.485050   164A      1.563619   165A      1.583747  
     166A      1.583748   167A      1.609692   168A      1.629538  
     169A      1.629539   170A      1.661861   171A      1.661861  
     172A      1.677391   173A      1.677392   174A      1.704676  
     175A      1.720056   176A      1.720057   177A      1.802042  
     178A      1.836943   179A      1.836943   180A      1.876546  
     181A      1.883499   182A      1.944414   183A      1.944415  
     184A      1.999154   185A      1.999155   186A      2.013572  
     187A      2.031991   188A      2.054016   189A      2.055110  
     190A      2.055141   191A      2.057987   192A      2.057992  
     193A      2.071010   194A      2.111765   195A      2.132979  
     196A      2.161737   197A      2.161739   198A      2.190968  
     199A      2.190968   200A      2.207822   201A      2.207825  
     202A      2.218577   203A      2.234012   204A      2.303789  
     205A      2.303804   206A      2.325361   207A      2.357991  
     208A      2.357993   209A      2.367307   210A      2.367312  
     211A      2.428255   212A      2.428258   213A      2.454495  
     214A      2.454515   215A      2.464348   216A      2.497808  
     217A      2.515411   218A      2.550148   219A      2.550159  
     220A      2.635531   221A      2.684132   222A      2.692333  
     223A      2.692334   224A      2.716563   225A      2.716569  
     226A      2.757628   227A      2.890561   228A      2.902686  
     229A      2.902693   230A      2.950734   231A      3.025240  
     232A      3.025240   233A      3.070429   234A      3.070429  
     235A      3.095523   236A      3.124415   237A      3.124418  
     238A      3.170112   239A      3.224564   240A      3.224570  
     241A      3.255912   242A      3.255913   243A      3.271005  
     244A      3.344339   245A      3.399351   246A      3.456732  
     247A      3.456733   248A      3.456864   249A      3.456864  
     250A      3.472962   251A      3.481275   252A      3.481275  
     253A      3.504690   254A      3.509768   255A      3.509802  
     256A      3.525591   257A      3.551122   258A      3.551123  
     259A      3.583132   260A      3.583135   261A      3.644249  
     262A      3.644250   263A      3.690741   264A      3.712420  
     265A      3.715321   266A      3.715322   267A      3.717884  
     268A      3.759332   269A      3.759332   270A      3.778690  
     271A      3.799400   272A      3.799402   273A      3.861430  
     274A      3.861435   275A      3.875053   276A      3.877365  
     277A      3.877386   278A      3.934649   279A      3.950827  
     280A      3.961558   281A      4.014761   282A      4.014765  
     283A      4.028129   284A      4.054813   285A      4.073922  
     286A      4.092901   287A      4.092907   288A      4.118071  
     289A      4.146173   290A      4.172979   291A      4.172980  
     292A      4.187026   293A      4.187028   294A      4.239590  
     295A      4.256058   296A      4.256058   297A      4.335277  
     298A      4.335278   299A      4.390553   300A      4.390564  
     301A      4.460147   302A      4.460148   303A      4.532161  
     304A      4.534165   305A      4.546536   306A      4.547415  
     307A      4.580347   308A      4.580348   309A      4.598473  
     310A      4.599437   311A      4.599439   312A      4.600731  
     313A      4.600732   314A      4.666696   315A      4.666699  
     316A      4.707572   317A      4.718563   318A      4.718563  
     319A      4.817639   320A      4.817640   321A      4.916430  
     322A      4.994412   323A      5.036141   324A      5.036142  
     325A      5.044082   326A      5.094966   327A      5.094967  
     328A      5.143101   329A      5.143102   330A      5.149282  
     331A      5.152384   332A      5.152385   333A      5.202856  
     334A      5.248220   335A      5.327680   336A      5.327682  
     337A      5.347775   338A      5.557567   339A      5.557567  
     340A      5.576882   341A      5.576883   342A      5.736091  
     343A      5.736092   344A      5.750089   345A      5.751264  
     346A      5.879254   347A      5.981510   348A      5.981511  
     349A      6.076883   350A      6.125224   351A      6.125224  
     352A      6.217525   353A      6.495234   354A      6.495234  
     355A      6.650914   356A      7.200760   357A     10.221814  
     358A     10.254438   359A     10.254441   360A     10.256784  
     361A     10.272406   362A     10.306707   363A     10.306714  
     364A     10.505284   365A     10.505304   366A     10.671496  
     367A     12.764469   368A     12.764474   369A     12.839912  
     370A     12.839916   371A     12.848210   372A     17.324598  
     373A     24.206854   374A     24.303832   375A     24.303832  
     376A     24.387810   377A     24.387812   378A     25.183355  
     379A     84.370004   380A     84.370015   381A     84.570919  
     382A     88.570891   383A    289.273008  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78200513599586

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7059545392257860
    Two-Electron Energy =                 277.3285868951971906
    Total Energy =                       -230.7820051359958597



Properties 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:    -0.0040      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0040      Y:     0.0000      Z:     0.0000     Total:     0.0040

  Dipole Moment: [D]
     X:    -0.0102      Y:     0.0000      Z:     0.0000     Total:     0.0102


*** tstop() called on g11 at Thu Nov  8 16:16:07 2018
Module time:
	user time   =      61.22 seconds =       1.02 minutes
	system time =       0.68 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    1970.49 seconds =      32.84 minutes
	system time =      28.52 seconds =       0.48 minutes
	total time  =        582 seconds =       9.70 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:16:07 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7820051359958597 [Eh]
	 Singles Energy            =      -0.0000000000001016 [Eh]
	 Same-Spin Energy          =      -0.2503439330169938 [Eh]
	 Opposite-Spin Energy      =      -0.8165316441807228 [Eh]
	 Correlation Energy        =      -1.0668755771978182 [Eh]
	 Total Energy              =    -231.8488807131936653 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834479776723313 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9798379730168673 [Eh]
	 SCS Correlation Energy    =      -1.0632859506893002 [Eh]
	 SCS Total Energy          =    -231.8452910866851653 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:16:11 2018
Module time:
	user time   =      15.33 seconds =       0.26 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1985.83 seconds =      33.10 minutes
	system time =      29.07 seconds =       0.48 minutes
	total time  =        586 seconds =       9.77 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84888071319367)

   ==> 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 g11
*** at Thu Nov  8 16:16:11 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01660  C =      0.01660 [cm^-1]
  Rotational constants: A =   2798.53539  B =    497.69677  C =    497.69636 [MHz]
  Nuclear repulsion =  379.562351162756329

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.0475768485E-07.
  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:    95.60257686657488    9.56026e+01   1.45936e-01 
   @DF-RHF iter   1:  -312.63326780807859   -4.08236e+02   5.80053e-02 
   @DF-RHF iter   2:  -141.36448406741022    1.71269e+02   8.61345e-02 DIIS
   @DF-RHF iter   3:  -400.95666821315166   -2.59592e+02   9.05648e-02 DIIS
   @DF-RHF iter   4:  -439.77298278603104   -3.88163e+01   7.90583e-02 DIIS
   @DF-RHF iter   5:  -519.01344141953382   -7.92405e+01   2.60494e-02 DIIS
   @DF-RHF iter   6:  -521.17526408420895   -2.16182e+00   1.74054e-02 DIIS
   @DF-RHF iter   7:  -526.56841672011842   -5.39315e+00   7.32335e-03 DIIS
   @DF-RHF iter   8:  -527.40307217553618   -8.34655e-01   1.53356e-03 DIIS
   @DF-RHF iter   9:  -527.43648467703588   -3.34125e-02   3.52450e-04 DIIS
   @DF-RHF iter  10:  -527.43900934079124   -2.52466e-03   1.13693e-04 DIIS
   @DF-RHF iter  11:  -527.43936147835745   -3.52138e-04   2.84933e-05 DIIS
   @DF-RHF iter  12:  -527.43940107964863   -3.96013e-05   1.05589e-05 DIIS
   @DF-RHF iter  13:  -527.43940667574043   -5.59609e-06   5.09921e-06 DIIS
   @DF-RHF iter  14:  -527.43940789460112   -1.21886e-06   1.59508e-06 DIIS
   @DF-RHF iter  15:  -527.43940812687265   -2.32272e-07   5.41837e-07 DIIS
   @DF-RHF iter  16:  -527.43940815084443   -2.39718e-08   2.34731e-07 DIIS
   @DF-RHF iter  17:  -527.43940815435178   -3.50735e-09   5.13747e-08 DIIS
   @DF-RHF iter  18:  -527.43940815460019   -2.48406e-10   1.92760e-08 DIIS
   @DF-RHF iter  19:  -527.43940815462258   -2.23963e-11   6.74687e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.104122     2A    -11.103584     3A    -11.103584  
       4A    -11.102423     5A    -11.102423     6A    -11.101854  
       7A     -7.446179     8A     -5.294459     9A     -5.294434  
      10A     -5.294434    11A     -1.988773    12A     -1.988773  
      13A     -1.988736    14A     -1.988736    15A     -1.988656  
      16A     -1.005979    17A     -0.873078    18A     -0.873078  
      19A     -0.684544    20A     -0.684544    21A     -0.610286  
      22A     -0.567340    23A     -0.510101    24A     -0.477299  
      25A     -0.450292    26A     -0.450291    27A     -0.362341  
      28A     -0.359476    29A     -0.359476    30A     -0.215868  
      31A     -0.215867    32A     -0.100135    33A     -0.100129  
      34A     -0.093973  

    Virtual:                                                              

      35A      0.172286    36A      0.175397    37A      0.175397  
      38A      0.183425    39A      0.202108    40A      0.202109  
      41A      0.205474    42A      0.205474    43A      0.233797  
      44A      0.243613    45A      0.243613    46A      0.257688  
      47A      0.308816    48A      0.309582    49A      0.309590  
      50A      0.322341    51A      0.345653    52A      0.345653  
      53A      0.365849    54A      0.365850    55A      0.371458  
      56A      0.371458    57A      0.388598    58A      0.397017  
      59A      0.397590    60A      0.397590    61A      0.402741  
      62A      0.416235    63A      0.423564    64A      0.423566  
      65A      0.425520    66A      0.436322    67A      0.436322  
      68A      0.445019    69A      0.445019    70A      0.448672  
      71A      0.448672    72A      0.493647    73A      0.493648  
      74A      0.500003    75A      0.516069    76A      0.523442  
      77A      0.524619    78A      0.524620    79A      0.533666  
      80A      0.536276    81A      0.553856    82A      0.553856  
      83A      0.557224    84A      0.571879    85A      0.571881  
      86A      0.577557    87A      0.596293    88A      0.596294  
      89A      0.617341    90A      0.617342    91A      0.621083  
      92A      0.621095    93A      0.622919    94A      0.638310  
      95A      0.663285    96A      0.676192    97A      0.676193  
      98A      0.682637    99A      0.685886   100A      0.685887  
     101A      0.702224   102A      0.702225   103A      0.702777  
     104A      0.702778   105A      0.715803   106A      0.715803  
     107A      0.723499   108A      0.732294   109A      0.732294  
     110A      0.751583   111A      0.765984   112A      0.765984  
     113A      0.766525   114A      0.784694   115A      0.793743  
     116A      0.793751   117A      0.818319   118A      0.828244  
     119A      0.828251   120A      0.860980   121A      0.913526  
     122A      0.916525   123A      0.916531   124A      0.926501  
     125A      0.929493   126A      0.931705   127A      0.951646  
     128A      0.951647   129A      0.967104   130A      0.967104  
     131A      0.986347   132A      0.986348   133A      0.998907  
     134A      0.998908   135A      1.013117   136A      1.024877  
     137A      1.024878   138A      1.026805   139A      1.026806  
     140A      1.041551   141A      1.051257   142A      1.051258  
     143A      1.053618   144A      1.081976   145A      1.101702  
     146A      1.138600   147A      1.138601   148A      1.194242  
     149A      1.210490   150A      1.218858   151A      1.218860  
     152A      1.219879   153A      1.239803   154A      1.239806  
     155A      1.245397   156A      1.245399   157A      1.250676  
     158A      1.275684   159A      1.337663   160A      1.379212  
     161A      1.379213   162A      1.399556   163A      1.413893  
     164A      1.436273   165A      1.480506   166A      1.480513  
     167A      1.487497   168A      1.517857   169A      1.517859  
     170A      1.532097   171A      1.532103   172A      1.554136  
     173A      1.563832   174A      1.563833   175A      1.580210  
     176A      1.589167   177A      1.589202   178A      1.670177  
     179A      1.670178   180A      1.694286   181A      1.711695  
     182A      1.723193   183A      1.723199   184A      1.764509  
     185A      1.764510   186A      1.802927   187A      1.802928  
     188A      1.815329   189A      1.815330   190A      1.831259  
     191A      1.898943   192A      1.898944   193A      1.908127  
     194A      1.908129   195A      1.944608   196A      2.011184  
     197A      2.028992   198A      2.061470   199A      2.071323  
     200A      2.071348   201A      2.093261   202A      2.093264  
     203A      2.123490   204A      2.123496   205A      2.133200  
     206A      2.133204   207A      2.162394   208A      2.225632  
     209A      2.225635   210A      2.232758   211A      2.239734  
     212A      2.239737   213A      2.262065   214A      2.298146  
     215A      2.326118   216A      2.348853   217A      2.349974  
     218A      2.349975   219A      2.355318   220A      2.355320  
     221A      2.394842   222A      2.394850   223A      2.495120  
     224A      2.495121   225A      2.546591   226A      2.546592  
     227A      2.595445   228A      2.651728   229A      2.762717  
     230A      2.820665   231A      2.825445   232A      2.825447  
     233A      2.832382   234A      2.832383   235A      2.840333  
     236A      3.006935   237A      3.006939   238A      3.019942  
     239A      3.085394   240A      3.158238   241A      3.158239  
     242A      3.204566   243A      3.204566   244A      3.220412  
     245A      3.259631   246A      3.259631   247A      3.297512  
     248A      3.346974   249A      3.346978   250A      3.385430  
     251A      3.385431   252A      3.398530   253A      3.477203  
     254A      3.521343   255A      3.524677   256A      3.524727  
     257A      3.574866   258A      3.574867   259A      3.586131  
     260A      3.593404   261A      3.597934   262A      3.597934  
     263A      3.612217   264A      3.612218   265A      3.637591  
     266A      3.638451   267A      3.638456   268A      3.695887  
     269A      3.695889   270A      3.759077   271A      3.773557  
     272A      3.773578   273A      3.777774   274A      3.827221  
     275A      3.842359   276A      3.842360   277A      3.847786  
     278A      3.891216   279A      3.892201   280A      3.892202  
     281A      3.903931   282A      3.903935   283A      3.927738  
     284A      3.931437   285A      3.931465   286A      3.945456  
     287A      3.956211   288A      3.956215   289A      4.041656  
     290A      4.048070   291A      4.048085   292A      4.069852  
     293A      4.083864   294A      4.086173   295A      4.086186  
     296A      4.101364   297A      4.157420   298A      4.157430  
     299A      4.161289   300A      4.187538   301A      4.205149  
     302A      4.252627   303A      4.252640   304A      4.256496  
     305A      4.281721   306A      4.308401   307A      4.308402  
     308A      4.323721   309A      4.323726   310A      4.390263  
     311A      4.390264   312A      4.405550   313A      4.467471  
     314A      4.467472   315A      4.521216   316A      4.521219  
     317A      4.593557   318A      4.593558   319A      4.661951  
     320A      4.676798   321A      4.677590   322A      4.713849  
     323A      4.713850   324A      4.715214   325A      4.736022  
     326A      4.736022   327A      4.737415   328A      4.737415  
     329A      4.800827   330A      4.800830   331A      4.839570  
     332A      4.851955   333A      4.851956   334A      4.950820  
     335A      4.950821   336A      5.052757   337A      5.115928  
     338A      5.168461   339A      5.168462   340A      5.175275  
     341A      5.229423   342A      5.229427   343A      5.279859  
     344A      5.279862   345A      5.285846   346A      5.287872  
     347A      5.287874   348A      5.335432   349A      5.336787  
     350A      5.379287   351A      5.461062   352A      5.461064  
     353A      5.479727   354A      5.690828   355A      5.690828  
     356A      5.708681   357A      5.708682   358A      5.869469  
     359A      5.869471   360A      5.884179   361A      5.885262  
     362A      6.012672   363A      6.115636   364A      6.115637  
     365A      6.213672   366A      6.258739   367A      6.258740  
     368A      6.352037   369A      6.629567   370A      6.629568  
     371A      6.784985   372A      7.335310   373A     24.343362  
     374A     24.440623   375A     24.440624   376A     24.525086  
     377A     24.525088   378A     25.320544   379A     35.706585  
     380A     35.706595   381A     35.883931   382A     44.046027  
     383A    119.043137  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.43940815462258

   => Energetics <=

    Nuclear Repulsion Energy =            379.5623511627563289
    One-Electron Energy =               -1596.2329917886640942
    Two-Electron Energy =                 689.2312324712851250
    Total Energy =                       -527.4394081546225834



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -127.5565      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   132.4188      Y:     0.1946      Z:     0.3371

  Dipole Moment: [e a0]
     X:     4.8623      Y:     0.0066      Z:     0.0115     Total:     4.8623

  Dipole Moment: [D]
     X:    12.3586      Y:     0.0168      Z:     0.0291     Total:    12.3587


*** tstop() called on g11 at Thu Nov  8 16:16:35 2018
Module time:
	user time   =      83.06 seconds =       1.38 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    2068.92 seconds =      34.48 minutes
	system time =      30.08 seconds =       0.50 minutes
	total time  =        610 seconds =      10.17 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:16:35 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.4394081546225834 [Eh]
	 Singles Energy            =      -0.0000000000004017 [Eh]
	 Same-Spin Energy          =      -0.4820329987198301 [Eh]
	 Opposite-Spin Energy      =      -1.2238680582951438 [Eh]
	 Correlation Energy        =      -1.7059010570153756 [Eh]
	 Total Energy              =    -529.1453092116379366 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1606776662399434 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4686416699541724 [Eh]
	 SCS Correlation Energy    =      -1.6293193361945175 [Eh]
	 SCS Total Energy          =    -529.0687274908170821 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:16:40 2018
Module time:
	user time   =      18.63 seconds =       0.31 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2087.56 seconds =      34.79 minutes
	system time =      30.70 seconds =       0.51 minutes
	total time  =        615 seconds =      10.25 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.14530921163794)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.192979261499        0.000000000000        0.000000000000
        2     -529.145309211638       29.913409153276       29.913409153276

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.7    29.913409
Molecule: Setting geometry variable R to 3.130495
Molecule: Setting geometry variable A to 63.434949


   ===> 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 g11
*** at Thu Nov  8 16:16:41 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01553  C =      0.01553 [cm^-1]
  Rotational constants: A =   2798.53435  B =    465.68708  C =    465.68675 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1071460455E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76937368724339    3.52769e+02   1.46433e-01 
   @DF-RHF iter   1:   -52.85779519115326   -4.05627e+02   6.92559e-02 
   @DF-RHF iter   2:  -256.65484893924889   -2.03797e+02   4.93055e-02 DIIS
   @DF-RHF iter   3:  -294.19376658149730   -3.75389e+01   1.34658e-02 DIIS
   @DF-RHF iter   4:  -296.68524076876844   -2.49147e+00   1.48679e-03 DIIS
   @DF-RHF iter   5:  -296.73988119332307   -5.46404e-02   5.68113e-04 DIIS
   @DF-RHF iter   6:  -296.74340470855878   -3.52352e-03   1.28332e-04 DIIS
   @DF-RHF iter   7:  -296.74355025961034   -1.45551e-04   5.12622e-05 DIIS
   @DF-RHF iter   8:  -296.74357885159861   -2.85920e-05   9.92353e-06 DIIS
   @DF-RHF iter   9:  -296.74358085141114   -1.99981e-06   9.67835e-07 DIIS
   @DF-RHF iter  10:  -296.74358094606987   -9.46587e-08   2.59469e-07 DIIS
   @DF-RHF iter  11:  -296.74358095136506   -5.29519e-09   4.17511e-08 DIIS
   @DF-RHF iter  12:  -296.74358095151479   -1.49726e-10   1.19786e-08 DIIS
   @DF-RHF iter  13:  -296.74358095152076   -5.96856e-12   3.57193e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464636     2A     -5.312820     3A     -5.312820  
       4A     -5.312816     5A     -2.006715     6A     -2.006715  
       7A     -2.006714     8A     -2.006714     9A     -2.006714  
      10A     -0.607683    11A     -0.126064    12A     -0.126064  
      13A     -0.126037  

    Virtual:                                                              

      14A      0.158273    15A      0.170093    16A      0.174202  
      17A      0.174202    18A      0.187212    19A      0.187213  
      20A      0.203941    21A      0.203941    22A      0.235959  
      23A      0.236521    24A      0.295961    25A      0.297232  
      26A      0.297232    27A      0.332681    28A      0.335086  
      29A      0.335087    30A      0.337841    31A      0.337845  
      32A      0.342283    33A      0.355950    34A      0.355950  
      35A      0.371989    36A      0.371989    37A      0.385542  
      38A      0.385543    39A      0.387006    40A      0.406195  
      41A      0.417240    42A      0.417241    43A      0.428138  
      44A      0.431062    45A      0.431064    46A      0.440137  
      47A      0.451131    48A      0.474141    49A      0.474141  
      50A      0.483256    51A      0.493376    52A      0.493384  
      53A      0.506657    54A      0.506662    55A      0.509223  
      56A      0.541262    57A      0.552079    58A      0.552080  
      59A      0.552219    60A      0.552220    61A      0.553197  
      62A      0.579915    63A      0.595988    64A      0.605327  
      65A      0.605327    66A      0.617572    67A      0.617576  
      68A      0.619991    69A      0.639553    70A      0.639583  
      71A      0.640338    72A      0.656605    73A      0.656605  
      74A      0.670651    75A      0.675542    76A      0.675543  
      77A      0.683841    78A      0.683842    79A      0.694255  
      80A      0.694255    81A      0.720384    82A      0.728654  
      83A      0.728655    84A      0.735308    85A      0.735308  
      86A      0.746187    87A      0.764695    88A      0.764699  
      89A      0.767754    90A      0.794559    91A      0.804775  
      92A      0.822986    93A      0.822989    94A      0.834886  
      95A      0.834893    96A      0.839848    97A      0.852088  
      98A      0.871898    99A      0.879582   100A      0.888609  
     101A      0.888609   102A      0.891914   103A      0.891914  
     104A      0.912929   105A      0.918812   106A      0.918813  
     107A      0.938382   108A      0.938383   109A      0.948827  
     110A      0.948828   111A      1.027254   112A      1.046889  
     113A      1.046889   114A      1.106577   115A      1.120022  
     116A      1.126134   117A      1.126173   118A      1.128518  
     119A      1.197148   120A      1.197149   121A      1.206496  
     122A      1.304847   123A      1.312987   124A      1.317198  
     125A      1.317198   126A      1.323076   127A      1.330177  
     128A      1.330198   129A      1.345755   130A      1.345760  
     131A      1.358726   132A      1.420629   133A      1.431815  
     134A      1.432084   135A      1.432088   136A      1.447630  
     137A      1.469848   138A      1.469848   139A      1.477469  
     140A      1.532482   141A      1.532483   142A      1.538921  
     143A      1.539908   144A      1.539910   145A      1.555289  
     146A      1.571256   147A      1.571258   148A      1.575024  
     149A      1.581267   150A      1.589290   151A      1.589307  
     152A      1.667009   153A      1.671381   154A      1.671452  
     155A      1.678175   156A      1.678175   157A      1.703556  
     158A      1.714560   159A      1.714560   160A      1.718883  
     161A      1.745132   162A      1.745132   163A      1.754859  
     164A      1.754859   165A      1.762923   166A      1.762937  
     167A      1.794783   168A      1.794788   169A      1.864471  
     170A      1.864471   171A      1.867668   172A      1.961893  
     173A      2.009457   174A      2.020357   175A      2.020358  
     176A      2.026901   177A      2.043888   178A      2.043889  
     179A      2.106764   180A      2.106768   181A      2.112547  
     182A      2.112560   183A      2.145026   184A      2.162260  
     185A      2.162263   186A      2.201289   187A      2.203797  
     188A      2.203860   189A      2.215797   190A      2.249610  
     191A      2.322244   192A      2.322249   193A      2.341449  
     194A      2.351534   195A      2.351539   196A      2.382648  
     197A      2.440337   198A      2.440338   199A      2.465330  
     200A      2.489296   201A      2.497230   202A      2.497232  
     203A      2.576318   204A      2.576321   205A      2.721743  
     206A      2.748763   207A      2.748763   208A      2.922726  
     209A      2.955309   210A      2.955310   211A      2.965212  
     212A      2.965213   213A      3.431419   214A      3.494428  
     215A      3.623179   216A      3.629493   217A      3.645717  
     218A      3.690154   219A      3.755464   220A      3.755464  
     221A      3.767788   222A      3.773026   223A      3.773029  
     224A      3.797496   225A      3.802511   226A      3.802531  
     227A      3.810225   228A      3.810242   229A      3.823745  
     230A      3.845435   231A      3.845445   232A      3.924542  
     233A      3.924542   234A      3.961277   235A      4.023231  
     236A      4.023237   237A      4.037288   238A      4.115195  
     239A      4.115196   240A      4.184507   241A      4.184508  
     242A      4.202538   243A      4.276661   244A      4.276662  
     245A      4.281097   246A      4.286903   247A      4.286904  
     248A      4.303971   249A      4.311279   250A      4.311281  
     251A      4.352610   252A      4.369893   253A      4.369904  
     254A      4.395529   255A      4.395529   256A      4.399033  
     257A      4.420835   258A      4.420835   259A      4.432507  
     260A      4.437052   261A      4.467646   262A      4.467689  
     263A      4.479585   264A      4.510701   265A      4.510711  
     266A      4.532928   267A      4.532937   268A      4.538116  
     269A      4.658605   270A      4.714327   271A      4.719780  
     272A      4.719784   273A      4.750144   274A      4.750145  
     275A      4.790479   276A      4.834610   277A      4.834610  
     278A      4.854070   279A      4.856786   280A      4.856790  
     281A      4.863015   282A      4.868553   283A      4.881406  
     284A      4.882121   285A      4.892934   286A      4.892936  
     287A      4.930600   288A      4.930600   289A      4.974964  
     290A      4.974971   291A      4.978926   292A      5.012042  
     293A      5.012048   294A      5.039457   295A      5.039458  
     296A      5.058027   297A      5.061598   298A      5.061599  
     299A      5.146207   300A      5.146209   301A      5.151872  
     302A      5.173677   303A      5.184082   304A      5.184083  
     305A      5.195684   306A      5.195686   307A      5.238749  
     308A      5.243566   309A      5.243567   310A      5.253820  
     311A      5.357010   312A      5.357010   313A      5.381697  
     314A      5.381708   315A      5.408433   316A      5.427534  
     317A      5.481455   318A      5.542271   319A      5.542273  
     320A      5.607299   321A      5.607300   322A      5.654646  
     323A      5.654648   324A      5.702434   325A      5.702435  
     326A      5.722611   327A      5.804640   328A      5.897699  
     329A      5.959205   330A      6.053965   331A      6.053966  
     332A      6.071481   333A      6.071483   334A      6.087625  
     335A      6.176788   336A      6.176790   337A      6.193739  
     338A      6.281656   339A      6.281656   340A      6.304206  
     341A      6.428760   342A      6.530173   343A      6.530174  
     344A      6.544655   345A      6.566295   346A      6.658955  
     347A      6.658956   348A      7.224275   349A      7.224276  
     350A      7.279127   351A      7.279128   352A      7.299031  
     353A      7.304930   354A      7.480889   355A      7.480890  
     356A      7.735677   357A      7.875374   358A      7.875378  
     359A      7.892978   360A      7.946486   361A      8.090424  
     362A      8.090425   363A      8.185877   364A      8.185880  
     365A      8.544754   366A      8.580540   367A     11.021132  
     368A     11.146260   369A     11.146262   370A     11.163634  
     371A     11.163635   372A     11.776190   373A     35.661563  
     374A     35.661571   375A     35.839497   376A     43.998906  
     377A     66.911018   378A     67.013074   379A     67.013076  
     380A     67.110304   381A     67.110307   382A     67.952224  
     383A    119.016075  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358095152076

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6421419827955788
    Two-Electron Energy =                 227.8985610312747667
    Total Energy =                       -296.7435809515208121



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -132.2808      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   137.5721      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     5.2913      Y:     0.0075      Z:     0.0130     Total:     5.2913

  Dipole Moment: [D]
     X:    13.4492      Y:     0.0191      Z:     0.0331     Total:    13.4492


*** tstop() called on g11 at Thu Nov  8 16:17:00 2018
Module time:
	user time   =      64.52 seconds =       1.08 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2152.85 seconds =      35.88 minutes
	system time =      31.20 seconds =       0.52 minutes
	total time  =        635 seconds =      10.58 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:17:00 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435809515207552 [Eh]
	 Singles Energy            =      -0.0000000000000332 [Eh]
	 Same-Spin Energy          =      -0.2136063454354577 [Eh]
	 Opposite-Spin Energy      =      -0.3861176235686872 [Eh]
	 Correlation Energy        =      -0.5997239690041781 [Eh]
	 Total Energy              =    -297.3433049205249290 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0712021151451526 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4633411482824246 [Eh]
	 SCS Correlation Energy    =      -0.5345432634276103 [Eh]
	 SCS Total Energy          =    -297.2781242149483774 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:17:04 2018
Module time:
	user time   =      13.06 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2165.92 seconds =      36.10 minutes
	system time =      31.67 seconds =       0.53 minutes
	total time  =        639 seconds =      10.65 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34330492052493)

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


*** tstart() called on g11
*** at Thu Nov  8 16:17:04 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01553  C =      0.01553 [cm^-1]
  Rotational constants: A =   2798.53435  B =    465.68708  C =    465.68675 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1071460455E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24962681968813   -2.35250e+02   2.58119e-02 
   @DF-RHF iter   1:  -230.69406893294831    4.55556e+00   1.70769e-03 
   @DF-RHF iter   2:  -230.77519772125225   -8.11288e-02   4.69025e-04 DIIS
   @DF-RHF iter   3:  -230.78110333109561   -5.90561e-03   1.67583e-04 DIIS
   @DF-RHF iter   4:  -230.78196926064874   -8.65930e-04   5.16905e-05 DIIS
   @DF-RHF iter   5:  -230.78205921186247   -8.99512e-05   1.20763e-05 DIIS
   @DF-RHF iter   6:  -230.78206894328258   -9.73142e-06   3.36548e-06 DIIS
   @DF-RHF iter   7:  -230.78206973736400   -7.94081e-07   6.15105e-07 DIIS
   @DF-RHF iter   8:  -230.78206976293856   -2.55746e-08   1.39615e-07 DIIS
   @DF-RHF iter   9:  -230.78206976383260   -8.94033e-10   5.69881e-08 DIIS
   @DF-RHF iter  10:  -230.78206976393875   -1.06155e-10   7.72728e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241667     2A    -11.241131     3A    -11.241131  
       4A    -11.239971     5A    -11.239971     6A    -11.239401  
       7A     -1.141498     8A     -1.009096     9A     -1.009095  
      10A     -0.819847    11A     -0.819847    12A     -0.702489  
      13A     -0.642875    14A     -0.614136    15A     -0.584418  
      16A     -0.584418    17A     -0.497016    18A     -0.493636  
      19A     -0.493636    20A     -0.334790    21A     -0.334789  

    Virtual:                                                              

      22A      0.041536    23A      0.054438    24A      0.054438  
      25A      0.075234    26A      0.102084    27A      0.102084  
      28A      0.105975    29A      0.105975    30A      0.112125  
      31A      0.112125    32A      0.124173    33A      0.136057  
      34A      0.154135    35A      0.191513    36A      0.191513  
      37A      0.194728    38A      0.212435    39A      0.216944  
      40A      0.216944    41A      0.225045    42A      0.225047  
      43A      0.244466    44A      0.244466    45A      0.246207  
      46A      0.246207    47A      0.270814    48A      0.276247  
      49A      0.287076    50A      0.287076    51A      0.295521  
      52A      0.296315    53A      0.328646    54A      0.328646  
      55A      0.331826    56A      0.331829    57A      0.332116  
      58A      0.339336    59A      0.339336    60A      0.360501  
      61A      0.360501    62A      0.371495    63A      0.371496  
      64A      0.388933    65A      0.391888    66A      0.399814  
      67A      0.410229    68A      0.428185    69A      0.428306  
      70A      0.428319    71A      0.434002    72A      0.438069  
      73A      0.447265    74A      0.447266    75A      0.467563  
      76A      0.467564    77A      0.473671    78A      0.483662  
      79A      0.483662    80A      0.507280    81A      0.507281  
      82A      0.520106    83A      0.520107    84A      0.520390  
      85A      0.530575    86A      0.539906    87A      0.563851  
      88A      0.563851    89A      0.572943    90A      0.572943  
      91A      0.587841    92A      0.587841    93A      0.606146  
      94A      0.609682    95A      0.609682    96A      0.617237  
      97A      0.617238    98A      0.635019    99A      0.635020  
     100A      0.651548   101A      0.674376   102A      0.676882  
     103A      0.682439   104A      0.682469   105A      0.683952  
     106A      0.696508   107A      0.764538   108A      0.764541  
     109A      0.777106   110A      0.777109   111A      0.790314  
     112A      0.799665   113A      0.799666   114A      0.800931  
     115A      0.807133   116A      0.807530   117A      0.827948  
     118A      0.827948   119A      0.846788   120A      0.846789  
     121A      0.882330   122A      0.882330   123A      0.888388  
     124A      0.891664   125A      0.891667   126A      0.894582  
     127A      0.909217   128A      0.909218   129A      0.910940  
     130A      0.931964   131A      0.931967   132A      0.944901  
     133A      0.944902   134A      0.965955   135A      0.977213  
     136A      1.025431   137A      1.066181   138A      1.066197  
     139A      1.074993   140A      1.082930   141A      1.102094  
     142A      1.102102   143A      1.106305   144A      1.123867  
     145A      1.132484   146A      1.132484   147A      1.138376  
     148A      1.138377   149A      1.250465   150A      1.269570  
     151A      1.274376   152A      1.274383   153A      1.279645  
     154A      1.387023   155A      1.387028   156A      1.387996  
     157A      1.419206   158A      1.419207   159A      1.435333  
     160A      1.435333   161A      1.453926   162A      1.475730  
     163A      1.475744   164A      1.563669   165A      1.578502  
     166A      1.578504   167A      1.593203   168A      1.627583  
     169A      1.627584   170A      1.660836   171A      1.660836  
     172A      1.675012   173A      1.675012   174A      1.704665  
     175A      1.718564   176A      1.718565   177A      1.801169  
     178A      1.828315   179A      1.828316   180A      1.876534  
     181A      1.883665   182A      1.940068   183A      1.940069  
     184A      1.997563   185A      1.997564   186A      2.006906  
     187A      2.032661   188A      2.053388   189A      2.053391  
     190A      2.061048   191A      2.061052   192A      2.062464  
     193A      2.070197   194A      2.110899   195A      2.125926  
     196A      2.138187   197A      2.138192   198A      2.176407  
     199A      2.176409   200A      2.206703   201A      2.206706  
     202A      2.218561   203A      2.220219   204A      2.287760  
     205A      2.287774   206A      2.297075   207A      2.358621  
     208A      2.358623   209A      2.359113   210A      2.359115  
     211A      2.418125   212A      2.418128   213A      2.454256  
     214A      2.454272   215A      2.462961   216A      2.488012  
     217A      2.515813   218A      2.546677   219A      2.546688  
     220A      2.633376   221A      2.684084   222A      2.692242  
     223A      2.692243   224A      2.707663   225A      2.707667  
     226A      2.772552   227A      2.885622   228A      2.900831  
     229A      2.900837   230A      2.950124   231A      3.024875  
     232A      3.024876   233A      3.070285   234A      3.070285  
     235A      3.084222   236A      3.123457   237A      3.123458  
     238A      3.174114   239A      3.224731   240A      3.224736  
     241A      3.255624   242A      3.255626   243A      3.270417  
     244A      3.344163   245A      3.393708   246A      3.448182  
     247A      3.448188   248A      3.454061   249A      3.454061  
     250A      3.471652   251A      3.476031   252A      3.479428  
     253A      3.479468   254A      3.481058   255A      3.481058  
     256A      3.504376   257A      3.544242   258A      3.544243  
     259A      3.573840   260A      3.573840   261A      3.643617  
     262A      3.643618   263A      3.690723   264A      3.711819  
     265A      3.712406   266A      3.713643   267A      3.713644  
     268A      3.758570   269A      3.758570   270A      3.777014  
     271A      3.801000   272A      3.801003   273A      3.856526  
     274A      3.856530   275A      3.873504   276A      3.873628  
     277A      3.874423   278A      3.934615   279A      3.950871  
     280A      3.960374   281A      4.012759   282A      4.012761  
     283A      4.028113   284A      4.054805   285A      4.074040  
     286A      4.087167   287A      4.087170   288A      4.116339  
     289A      4.146170   290A      4.171662   291A      4.171662  
     292A      4.185731   293A      4.185731   294A      4.240319  
     295A      4.255554   296A      4.255555   297A      4.335299  
     298A      4.335300   299A      4.389112   300A      4.389125  
     301A      4.458145   302A      4.458146   303A      4.518349  
     304A      4.532145   305A      4.546513   306A      4.547227  
     307A      4.579899   308A      4.579899   309A      4.583425  
     310A      4.598706   311A      4.598706   312A      4.599599  
     313A      4.599599   314A      4.662950   315A      4.662951  
     316A      4.707451   317A      4.717574   318A      4.717575  
     319A      4.817315   320A      4.817316   321A      4.915983  
     322A      4.987118   323A      5.035859   324A      5.035860  
     325A      5.043223   326A      5.091809   327A      5.091809  
     328A      5.140094   329A      5.140094   330A      5.149261  
     331A      5.149663   332A      5.149664   333A      5.202833  
     334A      5.248222   335A      5.327190   336A      5.327191  
     337A      5.347759   338A      5.556744   339A      5.556745  
     340A      5.576821   341A      5.576822   342A      5.734769  
     343A      5.734771   344A      5.750079   345A      5.750267  
     346A      5.879406   347A      5.979824   348A      5.979825  
     349A      6.076867   350A      6.123987   351A      6.123987  
     352A      6.217489   353A      6.495062   354A      6.495063  
     355A      6.647894   356A      7.200739   357A     10.218890  
     358A     10.246875   359A     10.246877   360A     10.248508  
     361A     10.270261   362A     10.290322   363A     10.290328  
     364A     10.463554   365A     10.463571   366A     10.635832  
     367A     12.756598   368A     12.756602   369A     12.830387  
     370A     12.830882   371A     12.830893   372A     17.295504  
     373A     24.198873   374A     24.300605   375A     24.300606  
     376A     24.387482   377A     24.387484   378A     25.183338  
     379A     84.338038   380A     84.338047   381A     84.539952  
     382A     88.534337   383A    289.246897  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78206976393875

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7051463036036694
    Two-Electron Energy =                 277.3277140316321834
    Total Energy =                       -230.7820697639387504



Properties 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:    -0.0028      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0028      Y:     0.0000      Z:     0.0000     Total:     0.0028

  Dipole Moment: [D]
     X:    -0.0072      Y:     0.0000      Z:     0.0000     Total:     0.0072


*** tstop() called on g11 at Thu Nov  8 16:17:23 2018
Module time:
	user time   =      62.59 seconds =       1.04 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2228.54 seconds =      37.14 minutes
	system time =      32.37 seconds =       0.54 minutes
	total time  =        658 seconds =      10.97 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:17:23 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7820697639387504 [Eh]
	 Singles Energy            =      -0.0000000000000956 [Eh]
	 Same-Spin Energy          =      -0.2503321598619027 [Eh]
	 Opposite-Spin Energy      =      -0.8164839311352439 [Eh]
	 Correlation Energy        =      -1.0668160909972422 [Eh]
	 Total Energy              =    -231.8488858549359861 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834440532873009 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9797807173622926 [Eh]
	 SCS Correlation Energy    =      -1.0632247706496891 [Eh]
	 SCS Total Energy          =    -231.8452945345884473 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:17:27 2018
Module time:
	user time   =      14.89 seconds =       0.25 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2243.43 seconds =      37.39 minutes
	system time =      32.91 seconds =       0.55 minutes
	total time  =        662 seconds =      11.03 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84888585493599)

   ==> 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 g11
*** at Thu Nov  8 16:17:27 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01553  C =      0.01553 [cm^-1]
  Rotational constants: A =   2798.53435  B =    465.68708  C =    465.68675 [MHz]
  Nuclear repulsion =  374.695668890017487

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1071460455E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60754192334761    9.56075e+01   1.44840e-01 
   @DF-RHF iter   1:  -312.31119794533271   -4.07919e+02   5.76088e-02 
   @DF-RHF iter   2:  -137.63351778258883    1.74678e+02   8.56263e-02 DIIS
   @DF-RHF iter   3:  -399.36237774567866   -2.61729e+02   9.00779e-02 DIIS
   @DF-RHF iter   4:  -413.86138894585190   -1.44990e+01   8.92675e-02 DIIS
   @DF-RHF iter   5:  -460.50239274796076   -4.66410e+01   6.98458e-02 DIIS
   @DF-RHF iter   6:  -521.23415898097801   -6.07318e+01   2.20794e-02 DIIS
   @DF-RHF iter   7:  -524.89999783717610   -3.66584e+00   1.21808e-02 DIIS
   @DF-RHF iter   8:  -527.13243210973314   -2.23243e+00   4.28179e-03 DIIS
   @DF-RHF iter   9:  -527.44391224948322   -3.11480e-01   8.93560e-04 DIIS
   @DF-RHF iter  10:  -527.45528105703852   -1.13688e-02   2.28759e-04 DIIS
   @DF-RHF iter  11:  -527.45614814863211   -8.67092e-04   7.78054e-05 DIIS
   @DF-RHF iter  12:  -527.45632596700148   -1.77818e-04   1.56485e-05 DIIS
   @DF-RHF iter  13:  -527.45633681045399   -1.08435e-05   4.17999e-06 DIIS
   @DF-RHF iter  14:  -527.45633745074076   -6.40287e-07   1.81792e-06 DIIS
   @DF-RHF iter  15:  -527.45633754100709   -9.02663e-08   4.45788e-07 DIIS
   @DF-RHF iter  16:  -527.45633755102585   -1.00188e-08   1.12412e-07 DIIS
   @DF-RHF iter  17:  -527.45633755218194   -1.15608e-09   3.66352e-08 DIIS
   @DF-RHF iter  18:  -527.45633755227220   -9.02673e-11   1.59364e-08 DIIS
   @DF-RHF iter  19:  -527.45633755229073   -1.85310e-11   6.52352e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.105249     2A    -11.104711     3A    -11.104711  
       4A    -11.103550     5A    -11.103550     6A    -11.102981  
       7A     -7.447756     8A     -5.296065     9A     -5.296065  
      10A     -5.295913    11A     -1.990383    12A     -1.990383  
      13A     -1.990156    14A     -1.990156    15A     -1.990039  
      16A     -1.005894    17A     -0.873564    18A     -0.873563  
      19A     -0.685299    20A     -0.685299    21A     -0.608047  
      22A     -0.568273    23A     -0.510946    24A     -0.478166  
      25A     -0.450937    26A     -0.450936    27A     -0.362861  
      28A     -0.360297    29A     -0.360297    30A     -0.212557  
      31A     -0.212557    32A     -0.104382    33A     -0.104377  
      34A     -0.099482  

    Virtual:                                                              

      35A      0.172982    36A      0.176174    37A      0.176174  
      38A      0.182910    39A      0.200937    40A      0.200938  
      41A      0.205169    42A      0.205169    43A      0.233387  
      44A      0.243604    45A      0.243604    46A      0.256743  
      47A      0.307449    48A      0.308422    49A      0.308428  
      50A      0.321765    51A      0.345207    52A      0.345207  
      53A      0.364396    54A      0.364397    55A      0.368813  
      56A      0.368813    57A      0.391946    58A      0.396399  
      59A      0.397310    60A      0.397310    61A      0.402350  
      62A      0.412646    63A      0.424096    64A      0.426404  
      65A      0.426406    66A      0.435712    67A      0.435712  
      68A      0.443312    69A      0.443312    70A      0.447998  
      71A      0.447998    72A      0.491055    73A      0.491055  
      74A      0.499512    75A      0.514379    76A      0.522712  
      77A      0.522712    78A      0.522878    79A      0.533277  
      80A      0.535780    81A      0.552046    82A      0.552046  
      83A      0.556932    84A      0.569984    85A      0.569986  
      86A      0.578699    87A      0.596346    88A      0.596346  
      89A      0.617257    90A      0.617263    91A      0.617764  
      92A      0.617765    93A      0.620785    94A      0.637669  
      95A      0.663155    96A      0.672825    97A      0.672826  
      98A      0.680540    99A      0.685081   100A      0.685081  
     101A      0.701663   102A      0.701663   103A      0.701745  
     104A      0.701745   105A      0.714676   106A      0.714677  
     107A      0.716338   108A      0.731527   109A      0.731528  
     110A      0.751861   111A      0.765084   112A      0.765084  
     113A      0.766042   114A      0.783880   115A      0.785787  
     116A      0.785795   117A      0.817902   118A      0.823303  
     119A      0.823310   120A      0.859632   121A      0.897800  
     122A      0.914867   123A      0.914867   124A      0.925747  
     125A      0.929286   126A      0.931548   127A      0.952729  
     128A      0.952729   129A      0.965992   130A      0.965993  
     131A      0.986713   132A      0.986714   133A      0.994482  
     134A      0.994482   135A      1.012878   136A      1.020059  
     137A      1.020060   138A      1.027151   139A      1.027152  
     140A      1.041030   141A      1.044610   142A      1.050064  
     143A      1.050065   144A      1.088172   145A      1.101198  
     146A      1.132191   147A      1.132192   148A      1.195992  
     149A      1.209670   150A      1.218391   151A      1.218393  
     152A      1.223821   153A      1.241061   154A      1.241071  
     155A      1.244744   156A      1.244746   157A      1.251899  
     158A      1.261676   159A      1.345247   160A      1.374054  
     161A      1.374055   162A      1.398633   163A      1.403069  
     164A      1.427959   165A      1.467633   166A      1.468852  
     167A      1.468863   168A      1.516709   169A      1.516710  
     170A      1.524855   171A      1.524865   172A      1.535096  
     173A      1.562978   174A      1.562979   175A      1.574756  
     176A      1.578413   177A      1.578436   178A      1.659056  
     179A      1.659057   180A      1.693280   181A      1.702647  
     182A      1.719858   183A      1.719860   184A      1.765557  
     185A      1.765558   186A      1.801016   187A      1.801016  
     188A      1.813034   189A      1.813034   190A      1.830506  
     191A      1.890660   192A      1.890661   193A      1.892504  
     194A      1.892506   195A      1.943227   196A      2.010511  
     197A      2.027574   198A      2.055960   199A      2.056501  
     200A      2.056870   201A      2.091875   202A      2.091878  
     203A      2.118239   204A      2.118241   205A      2.121359  
     206A      2.121362   207A      2.162916   208A      2.218533  
     209A      2.218538   210A      2.231093   211A      2.235607  
     212A      2.235610   213A      2.254665   214A      2.283656  
     215A      2.324803   216A      2.348042   217A      2.350468  
     218A      2.350469   219A      2.354003   220A      2.354004  
     221A      2.397398   222A      2.397401   223A      2.494482  
     224A      2.494482   225A      2.544886   226A      2.544887  
     227A      2.594335   228A      2.652307   229A      2.761629  
     230A      2.820018   231A      2.823027   232A      2.823028  
     233A      2.830245   234A      2.830246   235A      2.835247  
     236A      2.997308   237A      2.997310   238A      3.016412  
     239A      3.084479   240A      3.156320   241A      3.156321  
     242A      3.204425   243A      3.204425   244A      3.209705  
     245A      3.259263   246A      3.259263   247A      3.294755  
     248A      3.342600   249A      3.342603   250A      3.384216  
     251A      3.384217   252A      3.398359   253A      3.476408  
     254A      3.516153   255A      3.520995   256A      3.521018  
     257A      3.574437   258A      3.574438   259A      3.578318  
     260A      3.584642   261A      3.594944   262A      3.594944  
     263A      3.610574   264A      3.610574   265A      3.637063  
     266A      3.637066   267A      3.637787   268A      3.693408  
     269A      3.693410   270A      3.763640   271A      3.771867  
     272A      3.771896   273A      3.773379   274A      3.826644  
     275A      3.839698   276A      3.839700   277A      3.846953  
     278A      3.884960   279A      3.885176   280A      3.886118  
     281A      3.890913   282A      3.890913   283A      3.896761  
     284A      3.911261   285A      3.911275   286A      3.928917  
     287A      3.954722   288A      3.954724   289A      4.038219  
     290A      4.038231   291A      4.046654   292A      4.069181  
     293A      4.080543   294A      4.080551   295A      4.083324  
     296A      4.098618   297A      4.150397   298A      4.150403  
     299A      4.160456   300A      4.186835   301A      4.204410  
     302A      4.240240   303A      4.240247   304A      4.253211  
     305A      4.281358   306A      4.305775   307A      4.305776  
     308A      4.318804   309A      4.318805   310A      4.388996  
     311A      4.388997   312A      4.403641   313A      4.467091  
     314A      4.467092   315A      4.519802   316A      4.519806  
     317A      4.590658   318A      4.590659   319A      4.661159  
     320A      4.676192   321A      4.676706   322A      4.712745  
     323A      4.712746   324A      4.716475   325A      4.734172  
     326A      4.734173   327A      4.735178   328A      4.735178  
     329A      4.795324   330A      4.795326   331A      4.838841  
     332A      4.850650   333A      4.850651   334A      4.949685  
     335A      4.949685   336A      5.051725   337A      5.100711  
     338A      5.167403   339A      5.167404   340A      5.173554  
     341A      5.225484   342A      5.225487   343A      5.275302  
     344A      5.275303   345A      5.284460   346A      5.284461  
     347A      5.285157   348A      5.306249   349A      5.334640  
     350A      5.378669   351A      5.459902   352A      5.459904  
     353A      5.478960   354A      5.689113   355A      5.689113  
     356A      5.707852   357A      5.707853   358A      5.867373  
     359A      5.867375   360A      5.883552   361A      5.884016  
     362A      6.012118   363A      6.113047   364A      6.113048  
     365A      6.212919   366A      6.256689   367A      6.256690  
     368A      6.351394   369A      6.628542   370A      6.628542  
     371A      6.781270   372A      7.334482   373A     24.334370  
     374A     24.436371   375A     24.436372   376A     24.523718  
     377A     24.523720   378A     25.319495   379A     35.678631  
     380A     35.678639   381A     35.856245   382A     44.015862  
     383A    119.033998  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.45633755229073

   => Energetics <=

    Nuclear Repulsion Energy =            374.6956688900174868
    One-Electron Energy =               -1586.4652103920193440
    Two-Electron Energy =                 684.3132039497111236
    Total Energy =                       -527.4563375522907336



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -132.2808      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   137.2896      Y:     0.1946      Z:     0.3371

  Dipole Moment: [e a0]
     X:     5.0087      Y:     0.0066      Z:     0.0115     Total:     5.0088

  Dipole Moment: [D]
     X:    12.7310      Y:     0.0168      Z:     0.0291     Total:    12.7310


*** tstop() called on g11 at Thu Nov  8 16:17:51 2018
Module time:
	user time   =      84.03 seconds =       1.40 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    2327.49 seconds =      38.79 minutes
	system time =      33.95 seconds =       0.57 minutes
	total time  =        686 seconds =      11.43 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:17:51 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.4563375522907336 [Eh]
	 Singles Energy            =      -0.0000000000009549 [Eh]
	 Same-Spin Energy          =      -0.4797084425050519 [Eh]
	 Opposite-Spin Energy      =      -1.2207832146884512 [Eh]
	 Correlation Energy        =      -1.7004916571944579 [Eh]
	 Total Energy              =    -529.1568292094851813 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1599028141683506 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4649398576261414 [Eh]
	 SCS Correlation Energy    =      -1.6248426717954469 [Eh]
	 SCS Total Energy          =    -529.0811802240862107 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:17:57 2018
Module time:
	user time   =      18.18 seconds =       0.30 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    2345.68 seconds =      39.09 minutes
	system time =      34.58 seconds =       0.58 minutes
	total time  =        692 seconds =      11.53 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.15682920948518)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.192190775461        0.000000000000        0.000000000000
        2     -529.156829209485       22.189718584614       22.189718584614

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.8    22.189719
Molecule: Setting geometry variable R to 3.220248
Molecule: Setting geometry variable A to 64.230672


   ===> 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 g11
*** at Thu Nov  8 16:17:57 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01456  C =      0.01456 [cm^-1]
  Rotational constants: A =   2798.53343  B =    436.58666  C =    436.58639 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1492259348E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76949472648857    3.52769e+02   1.45324e-01 
   @DF-RHF iter   1:   -51.70641690988148   -4.04476e+02   6.86924e-02 
   @DF-RHF iter   2:  -256.65968089340356   -2.04953e+02   4.92435e-02 DIIS
   @DF-RHF iter   3:  -294.08213994667796   -3.74225e+01   1.38029e-02 DIIS
   @DF-RHF iter   4:  -296.67599316349066   -2.59385e+00   1.57572e-03 DIIS
   @DF-RHF iter   5:  -296.73957069368089   -6.35775e-02   5.96173e-04 DIIS
   @DF-RHF iter   6:  -296.74339983520338   -3.82914e-03   1.31082e-04 DIIS
   @DF-RHF iter   7:  -296.74354870145100   -1.48866e-04   5.19877e-05 DIIS
   @DF-RHF iter   8:  -296.74357720592877   -2.85045e-05   1.01111e-05 DIIS
   @DF-RHF iter   9:  -296.74357916481819   -1.95889e-06   9.46129e-07 DIIS
   @DF-RHF iter  10:  -296.74357925364814   -8.88299e-08   2.65286e-07 DIIS
   @DF-RHF iter  11:  -296.74357925917178   -5.52365e-09   3.97405e-08 DIIS
   @DF-RHF iter  12:  -296.74357925931025   -1.38471e-10   9.52496e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464627     2A     -5.312811     3A     -5.312811  
       4A     -5.312808     5A     -2.006707     6A     -2.006707  
       7A     -2.006706     8A     -2.006705     9A     -2.006705  
      10A     -0.607680    11A     -0.126061    12A     -0.126061  
      13A     -0.126034  

    Virtual:                                                              

      14A      0.156675    15A      0.171355    16A      0.173628  
      17A      0.173629    18A      0.186843    19A      0.186843  
      20A      0.203141    21A      0.203141    22A      0.235164  
      23A      0.235563    24A      0.292535    25A      0.295508  
      26A      0.295508    27A      0.329833    28A      0.332675  
      29A      0.332675    30A      0.337419    31A      0.337423  
      32A      0.340885    33A      0.354962    34A      0.354962  
      35A      0.369205    36A      0.369205    37A      0.384365  
      38A      0.384365    39A      0.390775    40A      0.405234  
      41A      0.415069    42A      0.415069    43A      0.424590  
      44A      0.433635    45A      0.433636    46A      0.438920  
      47A      0.448259    48A      0.472850    49A      0.472850  
      50A      0.482093    51A      0.489975    52A      0.489985  
      53A      0.502277    54A      0.503597    55A      0.503609  
      56A      0.539709    57A      0.550202    58A      0.550203  
      59A      0.550882    60A      0.550882    61A      0.552100  
      62A      0.578603    63A      0.595761    64A      0.602681  
      65A      0.602681    66A      0.617444    67A      0.617449  
      68A      0.619097    69A      0.634000    70A      0.634005  
      71A      0.638669    72A      0.654920    73A      0.654920  
      74A      0.667797    75A      0.673593    76A      0.673594  
      77A      0.682545    78A      0.682545    79A      0.692272  
      80A      0.692272    81A      0.718687    82A      0.727810  
      83A      0.727810    84A      0.732480    85A      0.732481  
      86A      0.745838    87A      0.763734    88A      0.763738  
      89A      0.767513    90A      0.793345    91A      0.798345  
      92A      0.814769    93A      0.814772    94A      0.828999  
      95A      0.829006    96A      0.838612    97A      0.841979  
      98A      0.870439    99A      0.877773   100A      0.887459  
     101A      0.887460   102A      0.887548   103A      0.887548  
     104A      0.911550   105A      0.913444   106A      0.913444  
     107A      0.936304   108A      0.936304   109A      0.947423  
     110A      0.947424   111A      1.027740   112A      1.046444  
     113A      1.046444   114A      1.104738   115A      1.109271  
     116A      1.111312   117A      1.119775   118A      1.119792  
     119A      1.197606   120A      1.197608   121A      1.207488  
     122A      1.304495   123A      1.314078   124A      1.314079  
     125A      1.317739   126A      1.320402   127A      1.320511  
     128A      1.321514   129A      1.329243   130A      1.329245  
     131A      1.347034   132A      1.421084   133A      1.426578  
     134A      1.429951   135A      1.429954   136A      1.436588  
     137A      1.473454   138A      1.473454   139A      1.475402  
     140A      1.520007   141A      1.520012   142A      1.533243  
     143A      1.533247   144A      1.535849   145A      1.548145  
     146A      1.566753   147A      1.566756   148A      1.567419  
     149A      1.569115   150A      1.581024   151A      1.581042  
     152A      1.659778   153A      1.664608   154A      1.664668  
     155A      1.675638   156A      1.675639   157A      1.698995  
     158A      1.704049   159A      1.710581   160A      1.710581  
     161A      1.743037   162A      1.743038   163A      1.750040  
     164A      1.750052   165A      1.753369   166A      1.753369  
     167A      1.787744   168A      1.787747   169A      1.860670  
     170A      1.860671   171A      1.865273   172A      1.950236  
     173A      2.006436   174A      2.013564   175A      2.013566  
     176A      2.021648   177A      2.041488   178A      2.041488  
     179A      2.081501   180A      2.081512   181A      2.094293  
     182A      2.094297   183A      2.141659   184A      2.149854  
     185A      2.149858   186A      2.179863   187A      2.205601  
     188A      2.205605   189A      2.213166   190A      2.246738  
     191A      2.305262   192A      2.305268   193A      2.337023  
     194A      2.347429   195A      2.347432   196A      2.358994  
     197A      2.436979   198A      2.436980   199A      2.461539  
     200A      2.486984   201A      2.490047   202A      2.490048  
     203A      2.570681   204A      2.570682   205A      2.715208  
     206A      2.745293   207A      2.745293   208A      2.919731  
     209A      2.951717   210A      2.951718   211A      2.961721  
     212A      2.961722   213A      3.428132   214A      3.490818  
     215A      3.618881   216A      3.627100   217A      3.643487  
     218A      3.687566   219A      3.751991   220A      3.751991  
     221A      3.763767   222A      3.766533   223A      3.766534  
     224A      3.789438   225A      3.795022   226A      3.795041  
     227A      3.798138   228A      3.798144   229A      3.806507  
     230A      3.843361   231A      3.843361   232A      3.913631  
     233A      3.913632   234A      3.965372   235A      4.018414  
     236A      4.018419   237A      4.033127   238A      4.108449  
     239A      4.108450   240A      4.181571   241A      4.181572  
     242A      4.199436   243A      4.272959   244A      4.272959  
     245A      4.280989   246A      4.284616   247A      4.284617  
     248A      4.299141   249A      4.307988   250A      4.307989  
     251A      4.346447   252A      4.346451   253A      4.349062  
     254A      4.382407   255A      4.392099   256A      4.392099  
     257A      4.417572   258A      4.417572   259A      4.424063  
     260A      4.434376   261A      4.435172   262A      4.456269  
     263A      4.456278   264A      4.493055   265A      4.493063  
     266A      4.521880   267A      4.521884   268A      4.533979  
     269A      4.655902   270A      4.706014   271A      4.706016  
     272A      4.711037   273A      4.746327   274A      4.746328  
     275A      4.778385   276A      4.831557   277A      4.831557  
     278A      4.849681   279A      4.849681   280A      4.851360  
     281A      4.859533   282A      4.865120   283A      4.878997  
     284A      4.887205   285A      4.888292   286A      4.888293  
     287A      4.927465   288A      4.927465   289A      4.962104  
     290A      4.962112   291A      4.975240   292A      5.006382  
     293A      5.006385   294A      5.033578   295A      5.033582  
     296A      5.055578   297A      5.056333   298A      5.056334  
     299A      5.142249   300A      5.142251   301A      5.149369  
     302A      5.169068   303A      5.179919   304A      5.179920  
     305A      5.183663   306A      5.191462   307A      5.191471  
     308A      5.238882   309A      5.238883   310A      5.249117  
     311A      5.353922   312A      5.353923   313A      5.377774  
     314A      5.377781   315A      5.404307   316A      5.439805  
     317A      5.477905   318A      5.535796   319A      5.535798  
     320A      5.604049   321A      5.604050   322A      5.651568  
     323A      5.651570   324A      5.698060   325A      5.698060  
     326A      5.723887   327A      5.799139   328A      5.894652  
     329A      5.956036   330A      6.049749   331A      6.049750  
     332A      6.065906   333A      6.065907   334A      6.084159  
     335A      6.173412   336A      6.173414   337A      6.189776  
     338A      6.278048   339A      6.278048   340A      6.300231  
     341A      6.424411   342A      6.526643   343A      6.526643  
     344A      6.540676   345A      6.562895   346A      6.655493  
     347A      6.655494   348A      7.220048   349A      7.220048  
     350A      7.275132   351A      7.275133   352A      7.295072  
     353A      7.300958   354A      7.475445   355A      7.475446  
     356A      7.730854   357A      7.871942   358A      7.871946  
     359A      7.883096   360A      7.942640   361A      8.084926  
     362A      8.084926   363A      8.180133   364A      8.180137  
     365A      8.541413   366A      8.577158   367A     11.010984  
     368A     11.142041   369A     11.142043   370A     11.157996  
     371A     11.157997   372A     11.772057   373A     35.637199  
     374A     35.637205   375A     35.810923   376A     43.972992  
     377A     66.894234   378A     67.003895   379A     67.003898  
     380A     67.105375   381A     67.105378   382A     67.948005  
     383A    119.009453  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357925931025

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423121777731922
    Two-Electron Energy =                 227.8987329184629118
    Total Energy =                       -296.7435792593103088



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -137.0051      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   142.4857      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     5.4805      Y:     0.0075      Z:     0.0130     Total:     5.4806

  Dipole Moment: [D]
     X:    13.9301      Y:     0.0191      Z:     0.0331     Total:    13.9302


*** tstop() called on g11 at Thu Nov  8 16:18:16 2018
Module time:
	user time   =      61.69 seconds =       1.03 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2408.12 seconds =      40.14 minutes
	system time =      35.11 seconds =       0.59 minutes
	total time  =        711 seconds =      11.85 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:18:16 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435792593102519 [Eh]
	 Singles Energy            =      -0.0000000000004035 [Eh]
	 Same-Spin Energy          =      -0.2134181007042716 [Eh]
	 Opposite-Spin Energy      =      -0.3855506207373531 [Eh]
	 Correlation Energy        =      -0.5989687214420282 [Eh]
	 Total Energy              =    -297.3425479807522720 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0711393669014239 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4626607448848237 [Eh]
	 SCS Correlation Energy    =      -0.5338001117866510 [Eh]
	 SCS Total Energy          =    -297.2773793710969130 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:18:20 2018
Module time:
	user time   =      12.93 seconds =       0.22 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2421.05 seconds =      40.35 minutes
	system time =      35.53 seconds =       0.59 minutes
	total time  =        715 seconds =      11.92 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34254798075227)

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


*** tstart() called on g11
*** at Thu Nov  8 16:18:20 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -2.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01456  C =      0.01456 [cm^-1]
  Rotational constants: A =   2798.53343  B =    436.58666  C =    436.58639 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1492259348E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.24995572455964   -2.35250e+02   2.57713e-02 
   @DF-RHF iter   1:  -230.69408429350705    4.55587e+00   1.70786e-03 
   @DF-RHF iter   2:  -230.77523853741195   -8.11542e-02   4.69217e-04 DIIS
   @DF-RHF iter   3:  -230.78114656548203   -5.90803e-03   1.67687e-04 DIIS
   @DF-RHF iter   4:  -230.78201348764981   -8.66922e-04   5.16999e-05 DIIS
   @DF-RHF iter   5:  -230.78210347342332   -8.99858e-05   1.20777e-05 DIIS
   @DF-RHF iter   6:  -230.78211320640557   -9.73298e-06   3.36576e-06 DIIS
   @DF-RHF iter   7:  -230.78211400064492   -7.94239e-07   6.14868e-07 DIIS
   @DF-RHF iter   8:  -230.78211402621730   -2.55724e-08   1.38580e-07 DIIS
   @DF-RHF iter   9:  -230.78211402710511   -8.87809e-10   5.66677e-08 DIIS
   @DF-RHF iter  10:  -230.78211402720885   -1.03739e-10   7.35067e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241687     2A    -11.241151     3A    -11.241151  
       4A    -11.239990     5A    -11.239990     6A    -11.239421  
       7A     -1.141516     8A     -1.009113     9A     -1.009113  
      10A     -0.819865    11A     -0.819865    12A     -0.702506  
      13A     -0.642891    14A     -0.614157    15A     -0.584436  
      16A     -0.584436    17A     -0.497042    18A     -0.493655  
      19A     -0.493655    20A     -0.334797    21A     -0.334797  

    Virtual:                                                              

      22A      0.041759    23A      0.054484    24A      0.054484  
      25A      0.075097    26A      0.101453    27A      0.101453  
      28A      0.106049    29A      0.106049    30A      0.112154  
      31A      0.112154    32A      0.122638    33A      0.136053  
      34A      0.154294    35A      0.191530    36A      0.191531  
      37A      0.194787    38A      0.212429    39A      0.216346  
      40A      0.216346    41A      0.223649    42A      0.223651  
      43A      0.244508    44A      0.244508    45A      0.244780  
      46A      0.244780    47A      0.268596    48A      0.276255  
      49A      0.287359    50A      0.287359    51A      0.294263  
      52A      0.296331    53A      0.326856    54A      0.328338  
      55A      0.328338    56A      0.330296    57A      0.330297  
      58A      0.339161    59A      0.339161    60A      0.358068  
      61A      0.358068    62A      0.369301    63A      0.369303  
      64A      0.388951    65A      0.392808    66A      0.399820  
      67A      0.410242    68A      0.424546    69A      0.427849  
      70A      0.427850    71A      0.433997    72A      0.438093  
      73A      0.446163    74A      0.446164    75A      0.467105  
      76A      0.467105    77A      0.473965    78A      0.483712  
      79A      0.483712    80A      0.507228    81A      0.507229  
      82A      0.516469    83A      0.516469    84A      0.520419  
      85A      0.530091    86A      0.539914    87A      0.564469  
      88A      0.564469    89A      0.572625    90A      0.572625  
      91A      0.587343    92A      0.587344    93A      0.606111  
      94A      0.609428    95A      0.609429    96A      0.617609  
      97A      0.617610    98A      0.634932    99A      0.634933  
     100A      0.651554   101A      0.672079   102A      0.672507  
     103A      0.676879   104A      0.678453   105A      0.678460  
     106A      0.696505   107A      0.759450   108A      0.759453  
     109A      0.772386   110A      0.772389   111A      0.792896  
     112A      0.797425   113A      0.797425   114A      0.800921  
     115A      0.807148   116A      0.807592   117A      0.828369  
     118A      0.828370   119A      0.846481   120A      0.846481  
     121A      0.882407   122A      0.882410   123A      0.884638  
     124A      0.887501   125A      0.887503   126A      0.888411  
     127A      0.909008   128A      0.909009   129A      0.910974  
     130A      0.929679   131A      0.929681   132A      0.940438  
     133A      0.940439   134A      0.965934   135A      0.979481  
     136A      1.007023   137A      1.056306   138A      1.056306  
     139A      1.073615   140A      1.082917   141A      1.099599  
     142A      1.099604   143A      1.106618   144A      1.123845  
     145A      1.126123   146A      1.126125   147A      1.137328  
     148A      1.137328   149A      1.253460   150A      1.269603  
     151A      1.269638   152A      1.270185   153A      1.279575  
     154A      1.362727   155A      1.387435   156A      1.387435  
     157A      1.418628   158A      1.418629   159A      1.434966  
     160A      1.434967   161A      1.439622   162A      1.466324  
     163A      1.466332   164A      1.563733   165A      1.573302  
     166A      1.573307   167A      1.579351   168A      1.625161  
     169A      1.625162   170A      1.660256   171A      1.660257  
     172A      1.672305   173A      1.672305   174A      1.704657  
     175A      1.717830   176A      1.717830   177A      1.800842  
     178A      1.820169   179A      1.820170   180A      1.876524  
     181A      1.884136   182A      1.936906   183A      1.936907  
     184A      1.995212   185A      1.995214   186A      2.001453  
     187A      2.029924   188A      2.048293   189A      2.048299  
     190A      2.056206   191A      2.062203   192A      2.062207  
     193A      2.069533   194A      2.113548   195A      2.116503  
     196A      2.116607   197A      2.116619   198A      2.160125  
     199A      2.160130   200A      2.204445   201A      2.204448  
     202A      2.210309   203A      2.218549   204A      2.272658  
     205A      2.272669   206A      2.273847   207A      2.349418  
     208A      2.349420   209A      2.359959   210A      2.359961  
     211A      2.408874   212A      2.408877   213A      2.445907  
     214A      2.445918   215A      2.461416   216A      2.471180  
     217A      2.516027   218A      2.544635   219A      2.544643  
     220A      2.631939   221A      2.684022   222A      2.691537  
     223A      2.691538   224A      2.700643   225A      2.700645  
     226A      2.777420   227A      2.885866   228A      2.892824  
     229A      2.892826   230A      2.949673   231A      3.023840  
     232A      3.023840   233A      3.070674   234A      3.070675  
     235A      3.072019   236A      3.123675   237A      3.123675  
     238A      3.174240   239A      3.222742   240A      3.222747  
     241A      3.255147   242A      3.255148   243A      3.267200  
     244A      3.344027   245A      3.387606   246A      3.429486  
     247A      3.429488   248A      3.444782   249A      3.451421  
     250A      3.451421   251A      3.467523   252A      3.467524  
     253A      3.469925   254A      3.480809   255A      3.480809  
     256A      3.504265   257A      3.536289   258A      3.536289  
     259A      3.568591   260A      3.568592   261A      3.642898  
     262A      3.642899   263A      3.690709   264A      3.707107  
     265A      3.712395   266A      3.712469   267A      3.712469  
     268A      3.758053   269A      3.758053   270A      3.775989  
     271A      3.801721   272A      3.801725   273A      3.850969  
     274A      3.850972   275A      3.867513   276A      3.868223  
     277A      3.868372   278A      3.934589   279A      3.950901  
     280A      3.959179   281A      4.011473   282A      4.011474  
     283A      4.028100   284A      4.054798   285A      4.074055  
     286A      4.082438   287A      4.082440   288A      4.115094  
     289A      4.146165   290A      4.170601   291A      4.170602  
     292A      4.184900   293A      4.184900   294A      4.244004  
     295A      4.254970   296A      4.254971   297A      4.335183  
     298A      4.335183   299A      4.387448   300A      4.387463  
     301A      4.456680   302A      4.456681   303A      4.491417  
     304A      4.532131   305A      4.546498   306A      4.547107  
     307A      4.579362   308A      4.579362   309A      4.580385  
     310A      4.598455   311A      4.598456   312A      4.598933  
     313A      4.598933   314A      4.660005   315A      4.660006  
     316A      4.707320   317A      4.715936   318A      4.715936  
     319A      4.817078   320A      4.817078   321A      4.915779  
     322A      4.978502   323A      5.035718   324A      5.035719  
     325A      5.042586   326A      5.088858   327A      5.088859  
     328A      5.138649   329A      5.138650   330A      5.147577  
     331A      5.147578   332A      5.149243   333A      5.202808  
     334A      5.248729   335A      5.326669   336A      5.326671  
     337A      5.347746   338A      5.555980   339A      5.555981  
     340A      5.576765   341A      5.576766   342A      5.733344  
     343A      5.733346   344A      5.748852   345A      5.750065  
     346A      5.879490   347A      5.978402   348A      5.978403  
     349A      6.076854   350A      6.123100   351A      6.123100  
     352A      6.217465   353A      6.494940   354A      6.494940  
     355A      6.645479   356A      7.200722   357A     10.216377  
     358A     10.239641   359A     10.239643   360A     10.241406  
     361A     10.267225   362A     10.275511   363A     10.275516  
     364A     10.422064   365A     10.422079   366A     10.595092  
     367A     12.749512   368A     12.749515   369A     12.818409  
     370A     12.824353   371A     12.824353   372A     17.269019  
     373A     24.187808   374A     24.296337   375A     24.296339  
     376A     24.386897   377A     24.386899   378A     25.183339  
     379A     84.308294   380A     84.308302   381A     84.505945  
     382A     88.500659   383A    289.222929  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78211402720885

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7044850817350152
    Two-Electron Energy =                 277.3270085464934027
    Total Energy =                       -230.7821140272088769



Properties 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:    -0.0019      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0019      Y:     0.0000      Z:     0.0000     Total:     0.0019

  Dipole Moment: [D]
     X:    -0.0047      Y:     0.0000      Z:     0.0000     Total:     0.0047


*** tstop() called on g11 at Thu Nov  8 16:18:38 2018
Module time:
	user time   =      60.87 seconds =       1.01 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    2481.96 seconds =      41.37 minutes
	system time =      36.17 seconds =       0.60 minutes
	total time  =        733 seconds =      12.22 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:18:38 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821140272088485 [Eh]
	 Singles Energy            =      -0.0000000000000984 [Eh]
	 Same-Spin Energy          =      -0.2503180276941339 [Eh]
	 Opposite-Spin Energy      =      -0.8164293261879332 [Eh]
	 Correlation Energy        =      -1.0667473538821655 [Eh]
	 Total Energy              =    -231.8488613810910124 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834393425647113 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9797151914255198 [Eh]
	 SCS Correlation Energy    =      -1.0631545339903294 [Eh]
	 SCS Total Energy          =    -231.8452685611991910 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:18:42 2018
Module time:
	user time   =      15.08 seconds =       0.25 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2497.05 seconds =      41.62 minutes
	system time =      36.68 seconds =       0.61 minutes
	total time  =        737 seconds =      12.28 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84886138109101)

   ==> 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 g11
*** at Thu Nov  8 16:18:42 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -2.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01456  C =      0.01456 [cm^-1]
  Rotational constants: A =   2798.53343  B =    436.58666  C =    436.58639 [MHz]
  Nuclear repulsion =  370.054795340444230

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1492259348E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60766200493975    9.56077e+01   1.43788e-01 
   @DF-RHF iter   1:  -312.01710827073640   -4.07625e+02   5.72898e-02 
   @DF-RHF iter   2:  -134.11081769911382    1.77906e+02   8.51494e-02 DIIS
   @DF-RHF iter   3:  -398.34798138283941   -2.64237e+02   8.96834e-02 DIIS
   @DF-RHF iter   4:  -411.82788313952210   -1.34799e+01   8.86489e-02 DIIS
   @DF-RHF iter   5:  -459.47202252539921   -4.76441e+01   6.99654e-02 DIIS
   @DF-RHF iter   6:  -521.05698327695973   -6.15850e+01   2.24773e-02 DIIS
   @DF-RHF iter   7:  -524.71884376618948   -3.66186e+00   1.26867e-02 DIIS
   @DF-RHF iter   8:  -527.12175920482287   -2.40292e+00   4.42084e-03 DIIS
   @DF-RHF iter   9:  -527.45598370527739   -3.34225e-01   9.37427e-04 DIIS
   @DF-RHF iter  10:  -527.46877019034355   -1.27865e-02   2.26704e-04 DIIS
   @DF-RHF iter  11:  -527.46963082400589   -8.60634e-04   8.08824e-05 DIIS
   @DF-RHF iter  12:  -527.46981047926761   -1.79655e-04   1.70014e-05 DIIS
   @DF-RHF iter  13:  -527.46982224707733   -1.17678e-05   4.65917e-06 DIIS
   @DF-RHF iter  14:  -527.46982289792527   -6.50848e-07   2.26708e-06 DIIS
   @DF-RHF iter  15:  -527.46982303986476   -1.41939e-07   3.94259e-07 DIIS
   @DF-RHF iter  16:  -527.46982304858432   -8.71955e-09   1.14068e-07 DIIS
   @DF-RHF iter  17:  -527.46982304953212   -9.47807e-10   4.21897e-08 DIIS
   @DF-RHF iter  18:  -527.46982304964877   -1.16643e-10   1.50428e-08 DIIS
   @DF-RHF iter  19:  -527.46982304966832   -1.95541e-11   6.48943e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.106646     2A    -11.106108     3A    -11.106108  
       4A    -11.104948     5A    -11.104948     6A    -11.104379  
       7A     -7.449405     8A     -5.297749     9A     -5.297749  
      10A     -5.297476    11A     -1.992039    12A     -1.992039  
      13A     -1.991687    14A     -1.991687    15A     -1.991546  
      16A     -1.006405    17A     -0.874463    18A     -0.874462  
      19A     -0.686377    20A     -0.686377    21A     -0.606528  
      22A     -0.569452    23A     -0.512053    24A     -0.479353  
      25A     -0.451938    26A     -0.451937    27A     -0.363499  
      28A     -0.361418    29A     -0.361418    30A     -0.210241  
      31A     -0.210241    32A     -0.108044    33A     -0.108041  
      34A     -0.104135  

    Virtual:                                                              

      35A      0.173608    36A      0.176844    37A      0.176844  
      38A      0.182307    39A      0.199799    40A      0.199799  
      41A      0.204779    42A      0.204779    43A      0.232911  
      44A      0.243242    45A      0.243242    46A      0.255893  
      47A      0.305853    48A      0.307208    49A      0.307212  
      50A      0.321063    51A      0.344667    52A      0.344667  
      53A      0.362876    54A      0.362877    55A      0.366066  
      56A      0.366066    57A      0.394729    58A      0.395627  
      59A      0.396913    60A      0.396913    61A      0.401850  
      62A      0.408625    63A      0.422926    64A      0.428673  
      65A      0.428674    66A      0.434957    67A      0.434958  
      68A      0.441674    69A      0.441674    70A      0.447256  
      71A      0.447256    72A      0.488390    73A      0.488390  
      74A      0.498905    75A      0.512360    76A      0.520922  
      77A      0.520923    78A      0.522151    79A      0.532616  
      80A      0.535186    81A      0.550073    82A      0.550073  
      83A      0.556459    84A      0.568026    85A      0.568028  
      86A      0.579863    87A      0.596253    88A      0.596253  
      89A      0.613532    90A      0.613538    91A      0.617937  
      92A      0.617938    93A      0.618206    94A      0.636935  
      95A      0.662828    96A      0.669200    97A      0.669201  
      98A      0.678596    99A      0.684084   100A      0.684084  
     101A      0.700320   102A      0.700321   103A      0.701314  
     104A      0.701314   105A      0.703724   106A      0.713345  
     107A      0.713345   108A      0.730755   109A      0.730755  
     110A      0.755969   111A      0.764304   112A      0.764305  
     113A      0.765620   114A      0.778262   115A      0.778270  
     116A      0.782997   117A      0.817341   118A      0.818042  
     119A      0.818049   120A      0.854418   121A      0.887068  
     122A      0.913028   123A      0.913028   124A      0.924797  
     125A      0.928769   126A      0.931105   127A      0.953452  
     128A      0.953453   129A      0.964208   130A      0.964208  
     131A      0.985827   132A      0.985828   133A      0.989965  
     134A      0.989965   135A      1.012413   136A      1.015425  
     137A      1.015426   138A      1.027276   139A      1.027276  
     140A      1.034738   141A      1.040188   142A      1.049063  
     143A      1.049063   144A      1.093489   145A      1.100290  
     146A      1.125860   147A      1.125861   148A      1.196982  
     149A      1.208628   150A      1.217965   151A      1.217967  
     152A      1.227016   153A      1.241921   154A      1.242020  
     155A      1.244268   156A      1.244272   157A      1.244584  
     158A      1.252475   159A      1.353379   160A      1.369146  
     161A      1.369146   162A      1.393699   163A      1.397518  
     164A      1.420652   165A      1.447964   166A      1.454767  
     167A      1.454777   168A      1.515237   169A      1.515313  
     170A      1.516402   171A      1.516402   172A      1.517114  
     173A      1.561894   174A      1.561895   175A      1.569273  
     176A      1.569727   177A      1.569742   178A      1.647078  
     179A      1.647078   180A      1.692061   181A      1.693906  
     182A      1.715720   183A      1.715721   184A      1.765735  
     185A      1.765736   186A      1.798279   187A      1.798280  
     188A      1.810150   189A      1.810150   190A      1.829547  
     191A      1.877158   192A      1.877160   193A      1.881960  
     194A      1.881960   195A      1.941448   196A      2.009536  
     197A      2.025850   198A      2.037471   199A      2.037787  
     200A      2.038278   201A      2.089836   202A      2.089839  
     203A      2.109940   204A      2.109943   205A      2.117946  
     206A      2.117947   207A      2.161329   208A      2.207749  
     209A      2.207759   210A      2.229316   211A      2.230335  
     212A      2.232253   213A      2.232254   214A      2.290781  
     215A      2.323425   216A      2.346987   217A      2.349231  
     218A      2.349232   219A      2.351575   220A      2.351576  
     221A      2.395965   222A      2.395968   223A      2.493471  
     224A      2.493471   225A      2.541890   226A      2.541890  
     227A      2.592823   228A      2.652123   229A      2.760436  
     230A      2.818980   231A      2.819782   232A      2.819783  
     233A      2.821933   234A      2.828821   235A      2.828822  
     236A      2.987164   237A      2.987165   238A      3.014715  
     239A      3.083268   240A      3.153827   241A      3.153827  
     242A      3.198865   243A      3.203696   244A      3.203696  
     245A      3.258144   246A      3.258144   247A      3.287978  
     248A      3.338000   249A      3.338003   250A      3.382753  
     251A      3.382754   252A      3.395264   253A      3.475321  
     254A      3.512262   255A      3.519212   256A      3.519222  
     257A      3.569708   258A      3.573653   259A      3.573654  
     260A      3.583287   261A      3.592097   262A      3.592097  
     263A      3.608871   264A      3.608872   265A      3.635659  
     266A      3.635660   267A      3.637238   268A      3.690608  
     269A      3.690609   270A      3.767515   271A      3.769603  
     272A      3.769898   273A      3.769964   274A      3.825694  
     275A      3.835728   276A      3.835730   277A      3.845820  
     278A      3.867686   279A      3.867722   280A      3.873659  
     281A      3.877432   282A      3.881684   283A      3.881692  
     284A      3.893665   285A      3.893668   286A      3.917686  
     287A      3.958611   288A      3.958613   289A      4.025634  
     290A      4.025643   291A      4.041770   292A      4.068163  
     293A      4.070277   294A      4.070277   295A      4.082433  
     296A      4.095609   297A      4.145810   298A      4.145814  
     299A      4.159347   300A      4.185850   301A      4.203417  
     302A      4.227605   303A      4.227609   304A      4.250315  
     305A      4.280556   306A      4.303299   307A      4.303299  
     308A      4.315906   309A      4.315907   310A      4.387250  
     311A      4.387251   312A      4.402289   313A      4.466248  
     314A      4.466249   315A      4.517886   316A      4.517890  
     317A      4.588019   318A      4.588020   319A      4.660119  
     320A      4.675288   321A      4.675614   322A      4.711192  
     323A      4.711192   324A      4.715606   325A      4.732676  
     326A      4.732677   327A      4.733211   328A      4.733212  
     329A      4.790652   330A      4.790653   331A      4.837762  
     332A      4.848182   333A      4.848182   334A      4.948367  
     335A      4.948368   336A      5.050593   337A      5.086509  
     338A      5.166216   339A      5.166217   340A      5.171828  
     341A      5.221280   342A      5.221282   343A      5.272380  
     344A      5.272381   345A      5.277717   346A      5.281321  
     347A      5.281322   348A      5.284102   349A      5.333553  
     350A      5.378574   351A      5.458388   352A      5.458389  
     353A      5.477913   354A      5.687151   355A      5.687151  
     356A      5.706750   357A      5.706751   358A      5.864870  
     359A      5.864871   360A      5.881751   361A      5.882573  
     362A      6.011177   363A      6.110426   364A      6.110427  
     365A      6.211832   366A      6.254705   367A      6.254705  
     368A      6.350400   369A      6.627275   370A      6.627276  
     371A      6.777827   372A      7.333355   373A     24.321922  
     374A     24.430828   375A     24.430829   376A     24.521807  
     377A     24.521809   378A     25.318171   379A     35.652479  
     380A     35.652485   381A     35.825928   382A     43.988121  
     383A    119.025486  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.46982304966832

   => Energetics <=

    Nuclear Repulsion Energy =            370.0547953404442296
    One-Electron Energy =               -1577.1274498961795416
    Two-Electron Energy =                 679.6028315060671048
    Total Energy =                       -527.4698230496683209



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -137.0051      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   142.1663      Y:     0.1946      Z:     0.3371

  Dipole Moment: [e a0]
     X:     5.1611      Y:     0.0066      Z:     0.0115     Total:     5.1611

  Dipole Moment: [D]
     X:    13.1183      Y:     0.0168      Z:     0.0292     Total:    13.1183


*** tstop() called on g11 at Thu Nov  8 16:19:05 2018
Module time:
	user time   =      81.05 seconds =       1.35 minutes
	system time =       0.96 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    2578.13 seconds =      42.97 minutes
	system time =      37.64 seconds =       0.63 minutes
	total time  =        760 seconds =      12.67 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:19:05 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.4698230496683209 [Eh]
	 Singles Energy            =      -0.0000000000004735 [Eh]
	 Same-Spin Energy          =      -0.4776442548601799 [Eh]
	 Opposite-Spin Energy      =      -1.2180238479768148 [Eh]
	 Correlation Energy        =      -1.6956681028374683 [Eh]
	 Total Energy              =    -529.1654911525057514 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1592147516200600 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4616286175721778 [Eh]
	 SCS Correlation Energy    =      -1.6208433691927111 [Eh]
	 SCS Total Energy          =    -529.0906664188610193 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:19:11 2018
Module time:
	user time   =      18.58 seconds =       0.31 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    2596.71 seconds =      43.28 minutes
	system time =      38.27 seconds =       0.64 minutes
	total time  =        766 seconds =      12.77 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.16549115250575)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.191409361843        0.000000000000        0.000000000000
        2     -529.165491152506       16.263922582291       16.263922582291

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 2.9    16.263923
Molecule: Setting geometry variable R to 3.310589
Molecule: Setting geometry variable A to 64.983107


   ===> 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 g11
*** at Thu Nov  8 16:19:11 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01368  C =      0.01368 [cm^-1]
  Rotational constants: A =   2798.53261  B =    410.06304  C =    410.06282 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1765198329E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76936439888857    3.52769e+02   1.44270e-01 
   @DF-RHF iter   1:   -50.50553211558599   -4.03275e+02   6.79580e-02 
   @DF-RHF iter   2:  -256.66366631251105   -2.06158e+02   4.91965e-02 DIIS
   @DF-RHF iter   3:  -293.92784783410883   -3.72642e+01   1.42582e-02 DIIS
   @DF-RHF iter   4:  -296.66138927185801   -2.73354e+00   1.71927e-03 DIIS
   @DF-RHF iter   5:  -296.73913621516050   -7.77469e-02   6.34024e-04 DIIS
   @DF-RHF iter   6:  -296.74339139522147   -4.25518e-03   1.35665e-04 DIIS
   @DF-RHF iter   7:  -296.74354744088242   -1.56046e-04   5.28545e-05 DIIS
   @DF-RHF iter   8:  -296.74357573914682   -2.82983e-05   1.03555e-05 DIIS
   @DF-RHF iter   9:  -296.74357765195884   -1.91281e-06   9.17355e-07 DIIS
   @DF-RHF iter  10:  -296.74357773307918   -8.11203e-08   2.72332e-07 DIIS
   @DF-RHF iter  11:  -296.74357773891251   -5.83333e-09   3.78935e-08 DIIS
   @DF-RHF iter  12:  -296.74357773904006   -1.27557e-10   9.17717e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464618     2A     -5.312802     3A     -5.312802  
       4A     -5.312800     5A     -2.006699     6A     -2.006699  
       7A     -2.006698     8A     -2.006696     9A     -2.006696  
      10A     -0.607677    11A     -0.126060    12A     -0.126060  
      13A     -0.126032  

    Virtual:                                                              

      14A      0.155080    15A      0.172515    16A      0.172824  
      17A      0.172824    18A      0.186688    19A      0.186688  
      20A      0.202329    21A      0.202329    22A      0.234356  
      23A      0.234649    24A      0.289112    25A      0.293834  
      26A      0.293834    27A      0.327006    28A      0.330334  
      29A      0.330334    30A      0.337012    31A      0.337017  
      32A      0.339486    33A      0.353976    34A      0.353976  
      35A      0.366438    36A      0.366438    37A      0.383149  
      38A      0.383149    39A      0.393846    40A      0.404257  
      41A      0.412877    42A      0.412878    43A      0.420990  
      44A      0.435734    45A      0.435734    46A      0.437690  
      47A      0.445597    48A      0.471578    49A      0.471578  
      50A      0.480885    51A      0.486552    52A      0.486564  
      53A      0.495645    54A      0.500702    55A      0.500706  
      56A      0.538168    57A      0.548453    58A      0.548453  
      59A      0.549488    60A      0.549488    61A      0.550998  
      62A      0.577192    63A      0.595083    64A      0.600187  
      65A      0.600187    66A      0.617321    67A      0.617331  
      68A      0.618193    69A      0.628400    70A      0.628402  
      71A      0.636991    72A      0.653233    73A      0.653233  
      74A      0.664618    75A      0.671776    76A      0.671777  
      77A      0.681238    78A      0.681239    79A      0.689970  
      80A      0.689971    81A      0.716995    82A      0.726896  
      83A      0.726896    84A      0.729723    85A      0.729723  
      86A      0.745483    87A      0.762696    88A      0.762701  
      89A      0.767083    90A      0.792144    91A      0.792147  
      92A      0.806822    93A      0.806827    94A      0.822759  
      95A      0.822766    96A      0.832109    97A      0.837319  
      98A      0.869035    99A      0.875858   100A      0.883507  
     101A      0.883508   102A      0.886252   103A      0.886252  
     104A      0.908210   105A      0.908210   106A      0.909950  
     107A      0.934296   108A      0.934296   109A      0.946023  
     110A      0.946024   111A      1.025275   112A      1.045724  
     113A      1.045724   114A      1.092998   115A      1.102903  
     116A      1.103044   117A      1.114652   118A      1.114660  
     119A      1.198661   120A      1.198662   121A      1.208068  
     122A      1.302908   123A      1.305509   124A      1.305510  
     125A      1.312390   126A      1.312402   127A      1.318884  
     128A      1.318884   129A      1.319297   130A      1.322278  
     131A      1.335382   132A      1.419347   133A      1.421957  
     134A      1.426556   135A      1.427874   136A      1.427874  
     137A      1.472958   138A      1.474568   139A      1.474568  
     140A      1.508050   141A      1.508055   142A      1.523374  
     143A      1.523378   144A      1.532939   145A      1.533794  
     146A      1.560212   147A      1.562328   148A      1.562521  
     149A      1.562521   150A      1.573545   151A      1.573560  
     152A      1.653510   153A      1.655857   154A      1.655965  
     155A      1.673287   156A      1.673287   157A      1.688413  
     158A      1.694725   159A      1.707785   160A      1.707785  
     161A      1.738191   162A      1.738201   163A      1.740856  
     164A      1.740856   165A      1.751252   166A      1.751253  
     167A      1.781460   168A      1.781462   169A      1.856712  
     170A      1.856712   171A      1.862909   172A      1.939554  
     173A      2.003091   174A      2.003095   175A      2.003262  
     176A      2.017391   177A      2.039115   178A      2.039116  
     179A      2.053937   180A      2.053947   181A      2.080512  
     182A      2.080515   183A      2.138342   184A      2.140639  
     185A      2.140649   186A      2.156842   187A      2.204621  
     188A      2.204621   189A      2.210571   190A      2.243860  
     191A      2.288304   192A      2.288310   193A      2.332431  
     194A      2.332976   195A      2.342984   196A      2.342986  
     197A      2.433502   198A      2.433503   199A      2.458011  
     200A      2.483570   201A      2.483571   202A      2.484354  
     203A      2.564523   204A      2.564524   205A      2.706831  
     206A      2.741880   207A      2.741880   208A      2.916780  
     209A      2.948367   210A      2.948367   211A      2.958239  
     212A      2.958240   213A      3.424878   214A      3.487220  
     215A      3.614620   216A      3.624474   217A      3.641240  
     218A      3.685927   219A      3.748487   220A      3.748487  
     221A      3.760251   222A      3.760426   223A      3.760428  
     224A      3.779513   225A      3.779526   226A      3.782868  
     227A      3.791818   228A      3.794245   229A      3.794247  
     230A      3.842803   231A      3.842803   232A      3.903648  
     233A      3.903649   234A      3.959771   235A      4.007913  
     236A      4.007915   237A      4.029096   238A      4.101893  
     239A      4.101894   240A      4.178741   241A      4.178742  
     242A      4.196433   243A      4.269196   244A      4.269196  
     245A      4.272961   246A      4.281971   247A      4.281972  
     248A      4.294772   249A      4.304640   250A      4.304641  
     251A      4.320312   252A      4.320315   253A      4.345114  
     254A      4.360806   255A      4.388712   256A      4.388712  
     257A      4.412714   258A      4.414178   259A      4.414178  
     260A      4.416864   261A      4.431733   262A      4.450091  
     263A      4.450092   264A      4.475780   265A      4.475787  
     266A      4.513068   267A      4.513071   268A      4.528876  
     269A      4.653026   270A      4.695303   271A      4.695305  
     272A      4.707801   273A      4.743119   274A      4.743120  
     275A      4.768716   276A      4.828418   277A      4.828419  
     278A      4.843360   279A      4.843360   280A      4.848655  
     281A      4.856111   282A      4.861696   283A      4.875994  
     284A      4.883931   285A      4.883932   286A      4.892820  
     287A      4.924353   288A      4.924353   289A      4.946414  
     290A      4.946421   291A      4.971835   292A      5.002497  
     293A      5.002498   294A      5.028770   295A      5.028776  
     296A      5.051213   297A      5.051214   298A      5.053167  
     299A      5.134533   300A      5.138522   301A      5.138523  
     302A      5.146906   303A      5.164725   304A      5.175730  
     305A      5.175732   306A      5.187824   307A      5.187824  
     308A      5.233688   309A      5.233689   310A      5.244789  
     311A      5.350859   312A      5.350859   313A      5.370027  
     314A      5.370031   315A      5.400336   316A      5.436089  
     317A      5.474410   318A      5.528555   319A      5.528556  
     320A      5.600549   321A      5.600550   322A      5.648429  
     323A      5.648430   324A      5.693790   325A      5.693790  
     326A      5.723461   327A      5.793689   328A      5.891494  
     329A      5.952919   330A      6.045741   331A      6.045742  
     332A      6.060943   333A      6.060944   334A      6.080770  
     335A      6.170089   336A      6.170091   337A      6.185876  
     338A      6.274278   339A      6.274278   340A      6.296327  
     341A      6.420803   342A      6.522802   343A      6.522803  
     344A      6.536804   345A      6.559540   346A      6.652027  
     347A      6.652027   348A      7.216118   349A      7.216118  
     350A      7.270758   351A      7.270759   352A      7.291234  
     353A      7.297160   354A      7.469679   355A      7.469680  
     356A      7.726381   357A      7.868547   358A      7.868551  
     359A      7.873720   360A      7.938880   361A      8.079827  
     362A      8.079827   363A      8.175130   364A      8.175133  
     365A      8.538121   366A      8.573812   367A     10.999518  
     368A     11.137869   369A     11.137871   370A     11.152508  
     371A     11.152510   372A     11.768052   373A     35.615196  
     374A     35.615202   375A     35.780087   376A     43.948750  
     377A     66.875374   378A     66.994684   379A     66.994686  
     380A     67.100480   381A     67.100482   382A     67.943933  
     383A    119.003276  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357773904006

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6424754956836978
    Two-Electron Energy =                 227.8988977566436347
    Total Energy =                       -296.7435777390400631



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -141.7295      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   147.3992      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     5.6697      Y:     0.0075      Z:     0.0130     Total:     5.6698

  Dipole Moment: [D]
     X:    14.4110      Y:     0.0191      Z:     0.0331     Total:    14.4111


*** tstop() called on g11 at Thu Nov  8 16:19:30 2018
Module time:
	user time   =      63.98 seconds =       1.07 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2661.47 seconds =      44.36 minutes
	system time =      38.81 seconds =       0.65 minutes
	total time  =        785 seconds =      13.08 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:19:30 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435777390400631 [Eh]
	 Singles Energy            =      -0.0000000000004048 [Eh]
	 Same-Spin Energy          =      -0.2132368722919168 [Eh]
	 Opposite-Spin Energy      =      -0.3850058743664730 [Eh]
	 Correlation Energy        =      -0.5982427466587945 [Eh]
	 Total Energy              =    -297.3418204856988609 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710789574306389 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4620070492397675 [Eh]
	 SCS Correlation Energy    =      -0.5330860066708112 [Eh]
	 SCS Total Energy          =    -297.2766637457108914 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:19:34 2018
Module time:
	user time   =      12.76 seconds =       0.21 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2674.23 seconds =      44.57 minutes
	system time =      39.27 seconds =       0.65 minutes
	total time  =        789 seconds =      13.15 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34182048569886)

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


*** tstart() called on g11
*** at Thu Nov  8 16:19:34 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01368  C =      0.01368 [cm^-1]
  Rotational constants: A =   2798.53261  B =    410.06304  C =    410.06282 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1765198329E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25018063803637   -2.35250e+02   2.57436e-02 
   @DF-RHF iter   1:  -230.69409323250704    4.55609e+00   1.70797e-03 
   @DF-RHF iter   2:  -230.77526555062462   -8.11723e-02   4.69357e-04 DIIS
   @DF-RHF iter   3:  -230.78117522983487   -5.90968e-03   1.67762e-04 DIIS
   @DF-RHF iter   4:  -230.78204285091795   -8.67621e-04   5.17059e-05 DIIS
   @DF-RHF iter   5:  -230.78213285743584   -9.00065e-05   1.20783e-05 DIIS
   @DF-RHF iter   6:  -230.78214259062835   -9.73319e-06   3.36596e-06 DIIS
   @DF-RHF iter   7:  -230.78214338499086   -7.94363e-07   6.14718e-07 DIIS
   @DF-RHF iter   8:  -230.78214341056258   -2.55717e-08   1.37865e-07 DIIS
   @DF-RHF iter   9:  -230.78214341144664   -8.84057e-10   5.63034e-08 DIIS
   @DF-RHF iter  10:  -230.78214341154805   -1.01409e-10   7.06264e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241701     2A    -11.241165     3A    -11.241165  
       4A    -11.240004     5A    -11.240004     6A    -11.239435  
       7A     -1.141531     8A     -1.009128     9A     -1.009128  
      10A     -0.819880    11A     -0.819880    12A     -0.702520  
      13A     -0.642904    14A     -0.614175    15A     -0.584451  
      16A     -0.584450    17A     -0.497062    18A     -0.493670  
      19A     -0.493670    20A     -0.334804    21A     -0.334803  

    Virtual:                                                              

      22A      0.041995    23A      0.054503    24A      0.054503  
      25A      0.074899    26A      0.100857    27A      0.100857  
      28A      0.106117    29A      0.106117    30A      0.112189  
      31A      0.112189    32A      0.121006    33A      0.136050  
      34A      0.154444    35A      0.191567    36A      0.191567  
      37A      0.194972    38A      0.212423    39A      0.215526  
      40A      0.215526    41A      0.222250    42A      0.222252  
      43A      0.243526    44A      0.243526    45A      0.244558  
      46A      0.244559    47A      0.266210    48A      0.276262  
      49A      0.287647    50A      0.287647    51A      0.292415  
      52A      0.296345    53A      0.321901    54A      0.327977  
      55A      0.327977    56A      0.328693    57A      0.328693  
      58A      0.338992    59A      0.338992    60A      0.355703  
      61A      0.355703    62A      0.367116    63A      0.367117  
      64A      0.388960    65A      0.393715    66A      0.399822  
      67A      0.410252    68A      0.421322    69A      0.427360  
      70A      0.427361    71A      0.433993    72A      0.438112  
      73A      0.445101    74A      0.445102    75A      0.466665  
      76A      0.466665    77A      0.474167    78A      0.483759  
      79A      0.483759    80A      0.507160    81A      0.507160  
      82A      0.512867    83A      0.512867    84A      0.520438  
      85A      0.529571    86A      0.539922    87A      0.565079  
      88A      0.565079    89A      0.572313    90A      0.572314  
      91A      0.586940    92A      0.586941    93A      0.604721  
      94A      0.609109    95A      0.609109    96A      0.618146  
      97A      0.618146    98A      0.634770    99A      0.634771  
     100A      0.651575   101A      0.661342   102A      0.670986  
     103A      0.674498   104A      0.674501   105A      0.676876  
     106A      0.696502   107A      0.754165   108A      0.754168  
     109A      0.767726   110A      0.767729   111A      0.795368  
     112A      0.795550   113A      0.795589   114A      0.800912  
     115A      0.807155   116A      0.807635   117A      0.828663  
     118A      0.828664   119A      0.846044   120A      0.846045  
     121A      0.873158   122A      0.882473   123A      0.882474  
     124A      0.882917   125A      0.882918   126A      0.888412  
     127A      0.908807   128A      0.908807   129A      0.910983  
     130A      0.928063   131A      0.928064   132A      0.935179  
     133A      0.935180   134A      0.965905   135A      0.972939  
     136A      0.996075   137A      1.043703   138A      1.043706  
     139A      1.073669   140A      1.082907   141A      1.097353  
     142A      1.097356   143A      1.106906   144A      1.123554  
     145A      1.123556   146A      1.123831   147A      1.136393  
     148A      1.136393   149A      1.256349   150A      1.265542  
     151A      1.265545   152A      1.270692   153A      1.279602  
     154A      1.336480   155A      1.387604   156A      1.387605  
     157A      1.418085   158A      1.418085   159A      1.426324  
     160A      1.434365   161A      1.434366   162A      1.457075  
     163A      1.457080   164A      1.563799   165A      1.567967  
     166A      1.568269   167A      1.568357   168A      1.622793  
     169A      1.622794   170A      1.659959   171A      1.659959  
     172A      1.669568   173A      1.669568   174A      1.704650  
     175A      1.717718   176A      1.717718   177A      1.801019  
     178A      1.813172   179A      1.813173   180A      1.876517  
     181A      1.884828   182A      1.935223   183A      1.935224  
     184A      1.993115   185A      1.993117   186A      1.997013  
     187A      2.022744   188A      2.040182   189A      2.040208  
     190A      2.043176   191A      2.061461   192A      2.061465  
     193A      2.067874   194A      2.098621   195A      2.098624  
     196A      2.106698   197A      2.116732   198A      2.143714  
     199A      2.143722   200A      2.201270   201A      2.201274  
     202A      2.203730   203A      2.218538   204A      2.255015  
     205A      2.258065   206A      2.258073   207A      2.338224  
     208A      2.338226   209A      2.360356   210A      2.360358  
     211A      2.400226   212A      2.400229   213A      2.434526  
     214A      2.434535   215A      2.452819   216A      2.459918  
     217A      2.516025   218A      2.538888   219A      2.538892  
     220A      2.631013   221A      2.683944   222A      2.689392  
     223A      2.689393   224A      2.696579   225A      2.696580  
     226A      2.767034   227A      2.880572   228A      2.880577  
     229A      2.887437   230A      2.949342   231A      3.022250  
     232A      3.022250   233A      3.060187   234A      3.071083  
     235A      3.071083   236A      3.124102   237A      3.124102  
     238A      3.168200   239A      3.218540   240A      3.218544  
     241A      3.254549   242A      3.254550   243A      3.261371  
     244A      3.343923   245A      3.381203   246A      3.411340  
     247A      3.411346   248A      3.432410   249A      3.448967  
     250A      3.448967   251A      3.463910   252A      3.463910  
     253A      3.468002   254A      3.480529   255A      3.480529  
     256A      3.504250   257A      3.528790   258A      3.528790  
     259A      3.565312   260A      3.565314   261A      3.642142  
     262A      3.642143   263A      3.690697   264A      3.703614  
     265A      3.711610   266A      3.711610   267A      3.712387  
     268A      3.757618   269A      3.757618   270A      3.775340  
     271A      3.800515   272A      3.800519   273A      3.845242  
     274A      3.845244   275A      3.857145   276A      3.862230  
     277A      3.862247   278A      3.934569   279A      3.950912  
     280A      3.958115   281A      4.010634   282A      4.010635  
     283A      4.028089   284A      4.054793   285A      4.073821  
     286A      4.078912   287A      4.078913   288A      4.114221  
     289A      4.146160   290A      4.169752   291A      4.169753  
     292A      4.184299   293A      4.184299   294A      4.249448  
     295A      4.254378   296A      4.254378   297A      4.334854  
     298A      4.334855   299A      4.385382   300A      4.385398  
     301A      4.455650   302A      4.455651   303A      4.461428  
     304A      4.532119   305A      4.546489   306A      4.547032  
     307A      4.578823   308A      4.578824   309A      4.580345  
     310A      4.598482   311A      4.598483   312A      4.598585  
     313A      4.598585   314A      4.657701   315A      4.657701  
     316A      4.707187   317A      4.713801   318A      4.713801  
     319A      4.816886   320A      4.816886   321A      4.915703  
     322A      4.970243   323A      5.035645   324A      5.035645  
     325A      5.042133   326A      5.086369   327A      5.086370  
     328A      5.138019   329A      5.138020   330A      5.145986  
     331A      5.145986   332A      5.149227   333A      5.202783  
     334A      5.248964   335A      5.326134   336A      5.326135  
     337A      5.347735   338A      5.555333   339A      5.555333  
     340A      5.576707   341A      5.576708   342A      5.731831  
     343A      5.731833   344A      5.747128   345A      5.750050  
     346A      5.879507   347A      5.977268   348A      5.977268  
     349A      6.076842   350A      6.122448   351A      6.122449  
     352A      6.217449   353A      6.494850   354A      6.494851  
     355A      6.643613   356A      7.200708   357A     10.214219  
     358A     10.232577   359A     10.232578   360A     10.235366  
     361A     10.262455   362A     10.262459   363A     10.263369  
     364A     10.382857   365A     10.382869   366A     10.549933  
     367A     12.742987   368A     12.742990   369A     12.810817  
     370A     12.818806   371A     12.818806   372A     17.244219  
     373A     24.174653   374A     24.291840   375A     24.291842  
     376A     24.386205   377A     24.386207   378A     25.183357  
     379A     84.281410   380A     84.281417   381A     84.469467  
     382A     88.468975   383A    289.200486  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78214341154805

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7039497368956518
    Two-Electron Energy =                 277.3264438173148392
    Total Energy =                       -230.7821434115480770



Properties 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:    -0.0011      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0011      Y:     0.0000      Z:     0.0000     Total:     0.0011

  Dipole Moment: [D]
     X:    -0.0028      Y:     0.0000      Z:     0.0000     Total:     0.0028


*** tstop() called on g11 at Thu Nov  8 16:19:52 2018
Module time:
	user time   =      61.17 seconds =       1.02 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    2735.43 seconds =      45.59 minutes
	system time =      39.90 seconds =       0.66 minutes
	total time  =        807 seconds =      13.45 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:19:52 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821434115480486 [Eh]
	 Singles Energy            =      -0.0000000000001048 [Eh]
	 Same-Spin Energy          =      -0.2503017243795387 [Eh]
	 Opposite-Spin Energy      =      -0.8163675037172949 [Eh]
	 Correlation Energy        =      -1.0666692280969385 [Eh]
	 Total Energy              =    -231.8488126396449900 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834339081265129 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9796410044607539 [Eh]
	 SCS Correlation Energy    =      -1.0630749125873715 [Eh]
	 SCS Total Energy          =    -231.8452183241354305 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:19:57 2018
Module time:
	user time   =      15.21 seconds =       0.25 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2750.64 seconds =      45.84 minutes
	system time =      40.44 seconds =       0.67 minutes
	total time  =        812 seconds =      13.53 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84881263964499)

   ==> 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 g11
*** at Thu Nov  8 16:19:57 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01368  C =      0.01368 [cm^-1]
  Rotational constants: A =   2798.53261  B =    410.06304  C =    410.06282 [MHz]
  Nuclear repulsion =  365.627103956563644

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1765198329E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60747928419551    9.56075e+01   1.42785e-01 
   @DF-RHF iter   1:  -311.73366823357242   -4.07341e+02   5.70216e-02 
   @DF-RHF iter   2:  -130.77665870247313    1.80957e+02   8.46965e-02 DIIS
   @DF-RHF iter   3:  -397.64330402869643   -2.66867e+02   8.93461e-02 DIIS
   @DF-RHF iter   4:  -410.45832169240225   -1.28150e+01   8.82036e-02 DIIS
   @DF-RHF iter   5:  -459.41927029851797   -4.89609e+01   7.05242e-02 DIIS
   @DF-RHF iter   6:  -520.77627043827272   -6.13570e+01   2.30759e-02 DIIS
   @DF-RHF iter   7:  -524.51441031467903   -3.73814e+00   1.32545e-02 DIIS
   @DF-RHF iter   8:  -527.10262915557337   -2.58822e+00   4.61031e-03 DIIS
   @DF-RHF iter   9:  -527.46450025577781   -3.61871e-01   1.00951e-03 DIIS
   @DF-RHF iter  10:  -527.47948068044354   -1.49804e-02   2.21080e-04 DIIS
   @DF-RHF iter  11:  -527.48034603098085   -8.65351e-04   8.30544e-05 DIIS
   @DF-RHF iter  12:  -527.48052512205459   -1.79091e-04   1.87199e-05 DIIS
   @DF-RHF iter  13:  -527.48053824881447   -1.31268e-05   5.29462e-06 DIIS
   @DF-RHF iter  14:  -527.48053899697641   -7.48162e-07   2.40637e-06 DIIS
   @DF-RHF iter  15:  -527.48053917229242   -1.75316e-07   4.12483e-07 DIIS
   @DF-RHF iter  16:  -527.48053918105029   -8.75787e-09   1.35245e-07 DIIS
   @DF-RHF iter  17:  -527.48053918216340   -1.11311e-09   4.72105e-08 DIIS
   @DF-RHF iter  18:  -527.48053918231142   -1.48020e-10   1.45364e-08 DIIS
   @DF-RHF iter  19:  -527.48053918232699   -1.55751e-11   6.24537e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.108244     2A    -11.107706     3A    -11.107706  
       4A    -11.106546     5A    -11.106545     6A    -11.105977  
       7A     -7.451029     8A     -5.299393     9A     -5.299393  
      10A     -5.299043    11A     -1.993654    12A     -1.993654  
      13A     -1.993226    14A     -1.993226    15A     -1.993070  
      16A     -1.007360    17A     -0.875677    18A     -0.875676  
      19A     -0.687704    20A     -0.687704    21A     -0.605544  
      22A     -0.570827    23A     -0.513365    24A     -0.480782  
      25A     -0.453208    26A     -0.453207    27A     -0.364291  
      28A     -0.362767    29A     -0.362767    30A     -0.208787  
      31A     -0.208787    32A     -0.111150    33A     -0.111147  
      34A     -0.108020  

    Virtual:                                                              

      35A      0.174183    36A      0.177405    37A      0.177405  
      38A      0.181636    39A      0.198707    40A      0.198707  
      41A      0.204317    42A      0.204317    43A      0.232378  
      44A      0.242590    45A      0.242590    46A      0.255135  
      47A      0.304080    48A      0.305974    49A      0.305977  
      50A      0.320253    51A      0.344047    52A      0.344047  
      53A      0.361339    54A      0.361340    55A      0.363265  
      56A      0.363265    57A      0.394725    58A      0.396412  
      59A      0.396412    60A      0.396845    61A      0.401261  
      62A      0.404587    63A      0.421776    64A      0.430113  
      65A      0.430113    66A      0.434071    67A      0.434071  
      68A      0.440344    69A      0.440344    70A      0.446451  
      71A      0.446451    72A      0.485666    73A      0.485666  
      74A      0.498195    75A      0.510128    76A      0.519304  
      77A      0.519305    78A      0.521284    79A      0.531737  
      80A      0.534508    81A      0.548017    82A      0.548017  
      83A      0.555827    84A      0.566024    85A      0.566026  
      86A      0.580957    87A      0.596026    88A      0.596027  
      89A      0.609899    90A      0.609905    91A      0.615008  
      92A      0.617974    93A      0.617975    94A      0.636126  
      95A      0.662328    96A      0.665457    97A      0.665458  
      98A      0.676831    99A      0.682944   100A      0.682944  
     101A      0.690398   102A      0.698548   103A      0.698548  
     104A      0.701097   105A      0.701097   106A      0.711865  
     107A      0.711865   108A      0.730032   109A      0.730032  
     110A      0.760221   111A      0.763637   112A      0.763638  
     113A      0.765258   114A      0.771208   115A      0.771215  
     116A      0.782056   117A      0.812565   118A      0.812572  
     119A      0.816653   120A      0.844912   121A      0.881700  
     122A      0.910974   123A      0.910974   124A      0.923690  
     125A      0.928003   126A      0.930417   127A      0.953795  
     128A      0.953795   129A      0.961552   130A      0.961553  
     131A      0.983718   132A      0.983719   133A      0.985470  
     134A      0.985470   135A      1.011511   136A      1.011511  
     137A      1.011765   138A      1.024696   139A      1.027156  
     140A      1.027156   141A      1.039089   142A      1.048229  
     143A      1.048230   144A      1.097575   145A      1.099103  
     146A      1.120038   147A      1.120039   148A      1.197609  
     149A      1.207412   150A      1.217469   151A      1.217471  
     152A      1.225128   153A      1.229428   154A      1.242518  
     155A      1.242534   156A      1.244258   157A      1.244260  
     158A      1.252472   159A      1.361762   160A      1.364602  
     161A      1.364611   162A      1.384884   163A      1.396253  
     164A      1.414370   165A      1.429021   166A      1.440395  
     167A      1.440405   168A      1.500056   169A      1.504138  
     170A      1.504181   171A      1.515950   172A      1.515951  
     173A      1.560651   174A      1.560651   175A      1.563027  
     176A      1.563036   177A      1.563167   178A      1.634918  
     179A      1.634919   180A      1.685691   181A      1.690686  
     182A      1.711047   183A      1.711047   184A      1.765016  
     185A      1.765017   186A      1.794678   187A      1.794679  
     188A      1.806672   189A      1.806672   190A      1.828422  
     191A      1.862523   192A      1.862525   193A      1.873446  
     194A      1.873446   195A      1.939417   196A      2.008319  
     197A      2.013078   198A      2.019363   199A      2.019380  
     200A      2.023943   201A      2.087224   202A      2.087226  
     203A      2.099765   204A      2.099767   205A      2.117863  
     206A      2.117863   207A      2.157168   208A      2.194436  
     209A      2.194458   210A      2.207094   211A      2.227603  
     212A      2.229102   213A      2.229103   214A      2.298130  
     215A      2.321960   216A      2.345739   217A      2.346561  
     218A      2.346562   219A      2.348090   220A      2.348092  
     221A      2.390679   222A      2.390683   223A      2.492152  
     224A      2.492153   225A      2.538168   226A      2.538169  
     227A      2.591062   228A      2.651349   229A      2.759129  
     230A      2.799959   231A      2.816531   232A      2.816531  
     233A      2.817644   234A      2.827437   235A      2.827438  
     236A      2.977582   237A      2.977583   238A      3.013367  
     239A      3.081831   240A      3.150949   241A      3.150949  
     242A      3.188495   243A      3.202458   244A      3.202458  
     245A      3.256305   246A      3.256305   247A      3.278661  
     248A      3.333430   249A      3.333432   250A      3.381126  
     251A      3.381126   252A      3.389251   253A      3.474009  
     254A      3.509394   255A      3.517815   256A      3.517820  
     257A      3.565350   258A      3.572474   259A      3.572475  
     260A      3.582071   261A      3.589017   262A      3.589017  
     263A      3.607135   264A      3.607136   265A      3.634196  
     266A      3.634196   267A      3.636197   268A      3.687618  
     269A      3.687619   270A      3.766555   271A      3.767759  
     272A      3.767766   273A      3.770516   274A      3.824453  
     275A      3.828624   276A      3.828626   277A      3.844458  
     278A      3.851797   279A      3.851823   280A      3.857411  
     281A      3.862325   282A      3.862335   283A      3.866743  
     284A      3.890459   285A      3.890459   286A      3.910891  
     287A      3.961780   288A      3.961781   289A      4.011733  
     290A      4.011739   291A      4.029072   292A      4.054720  
     293A      4.054726   294A      4.066876   295A      4.081252  
     296A      4.092590   297A      4.142673   298A      4.142675  
     299A      4.158023   300A      4.184641   301A      4.202106  
     302A      4.217333   303A      4.217334   304A      4.247719  
     305A      4.279415   306A      4.300938   307A      4.300939  
     308A      4.313884   309A      4.313885   310A      4.385226  
     311A      4.385227   312A      4.401166   313A      4.464875  
     314A      4.464875   315A      4.515052   316A      4.515057  
     317A      4.585635   318A      4.585636   319A      4.658883  
     320A      4.674149   321A      4.674350   322A      4.709354  
     323A      4.709354   324A      4.712358   325A      4.731355  
     326A      4.731356   327A      4.731431   328A      4.731431  
     329A      4.786627   330A      4.786627   331A      4.836420  
     332A      4.844757   333A      4.844757   334A      4.946882  
     335A      4.946882   336A      5.049313   337A      5.075338  
     338A      5.164878   339A      5.164878   340A      5.170108  
     341A      5.217267   342A      5.217269   343A      5.250260  
     344A      5.270282   345A      5.270283   346A      5.278407  
     347A      5.278408   348A      5.282768   349A      5.332241  
     350A      5.377633   351A      5.456608   352A      5.456609  
     353A      5.476648   354A      5.685088   355A      5.685088  
     356A      5.705431   357A      5.705432   358A      5.862045  
     359A      5.862046   360A      5.878663   361A      5.881323  
     362A      6.009920   363A      6.107881   364A      6.107882  
     365A      6.210486   366A      6.252737   367A      6.252738  
     368A      6.349137   369A      6.625820   370A      6.625820  
     371A      6.774686   372A      7.332000   373A     24.307153  
     374A     24.424861   375A     24.424862   376A     24.519577  
     377A     24.519579   378A     25.316648   379A     35.628759  
     380A     35.628764   381A     35.793433   382A     43.962122  
     383A    119.017492  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.48053918232699

   => Energetics <=

    Nuclear Repulsion Energy =            365.6271039565636443
    One-Electron Energy =               -1568.2009280903375839
    Two-Electron Energy =                 675.0932849514470036
    Total Energy =                       -527.4805391823269929



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -141.7295      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   147.0486      Y:     0.1946      Z:     0.3371

  Dipole Moment: [e a0]
     X:     5.3192      Y:     0.0066      Z:     0.0115     Total:     5.3192

  Dipole Moment: [D]
     X:    13.5200      Y:     0.0169      Z:     0.0292     Total:    13.5201


*** tstop() called on g11 at Thu Nov  8 16:20:21 2018
Module time:
	user time   =      83.76 seconds =       1.40 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    2834.43 seconds =      47.24 minutes
	system time =      41.46 seconds =       0.69 minutes
	total time  =        836 seconds =      13.93 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:20:21 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.4805391823269929 [Eh]
	 Singles Energy            =      -0.0000000000002635 [Eh]
	 Same-Spin Energy          =      -0.4758065208437864 [Eh]
	 Opposite-Spin Energy      =      -1.2155431582820233 [Eh]
	 Correlation Energy        =      -1.6913496791260731 [Eh]
	 Total Energy              =    -529.1718888614531124 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1586021736145954 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4586517899384279 [Eh]
	 SCS Correlation Energy    =      -1.6172539635532870 [Eh]
	 SCS Total Energy          =    -529.0977931458802459 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:20:26 2018
Module time:
	user time   =      18.57 seconds =       0.31 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2853.00 seconds =      47.55 minutes
	system time =      42.11 seconds =       0.70 minutes
	total time  =        841 seconds =      14.02 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.17188886145311)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.190633125344        0.000000000000        0.000000000000
        2     -529.171888861453       11.762203661963       11.762203661963

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.0    11.762204
Molecule: Setting geometry variable R to 3.401470
Molecule: Setting geometry variable A to 65.695451


   ===> 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 g11
*** at Thu Nov  8 16:20:27 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01287  C =      0.01287 [cm^-1]
  Rotational constants: A =   2798.53188  B =    385.82851  C =    385.82834 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1923761448E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.77723719209831    3.52777e+02   1.43272e-01 
   @DF-RHF iter   1:   -49.24634018074465   -4.02024e+02   6.70393e-02 
   @DF-RHF iter   2:  -256.66232769005387   -2.07416e+02   4.91579e-02 DIIS
   @DF-RHF iter   3:  -293.72686903412261   -3.70645e+01   1.48330e-02 DIIS
   @DF-RHF iter   4:  -296.63842712848754   -2.91156e+00   1.94568e-03 DIIS
   @DF-RHF iter   5:  -296.73851268745960   -1.00086e-01   6.85402e-04 DIIS
   @DF-RHF iter   6:  -296.74337564319819   -4.86296e-03   1.43218e-04 DIIS
   @DF-RHF iter   7:  -296.74354641602179   -1.70773e-04   5.38890e-05 DIIS
   @DF-RHF iter   8:  -296.74357443788409   -2.80219e-05   1.06959e-05 DIIS
   @DF-RHF iter   9:  -296.74357631602231   -1.87814e-06   8.78696e-07 DIIS
   @DF-RHF iter  10:  -296.74357638744738   -7.14251e-08   2.79118e-07 DIIS
   @DF-RHF iter  11:  -296.74357639362415   -6.17678e-09   3.55593e-08 DIIS
   @DF-RHF iter  12:  -296.74357639373591   -1.11754e-10   8.24391e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464609     2A     -5.312793     3A     -5.312793  
       4A     -5.312792     5A     -2.006691     6A     -2.006691  
       7A     -2.006691     8A     -2.006688     9A     -2.006688  
      10A     -0.607674    11A     -0.126058    12A     -0.126058  
      13A     -0.126030  

    Virtual:                                                              

      14A      0.153494    15A      0.171852    16A      0.171852  
      17A      0.173599    18A      0.186687    19A      0.186688  
      20A      0.201505    21A      0.201505    22A      0.233537  
      23A      0.233778    24A      0.285723    25A      0.292219  
      26A      0.292220    27A      0.324217    28A      0.328061  
      29A      0.328062    30A      0.336620    31A      0.336628  
      32A      0.338089    33A      0.352995    34A      0.352995  
      35A      0.363708    36A      0.363708    37A      0.381902  
      38A      0.381902    39A      0.396112    40A      0.403267  
      41A      0.410668    42A      0.410669    43A      0.417545  
      44A      0.436453    45A      0.437302    46A      0.437302  
      47A      0.443104    48A      0.470349    49A      0.470350  
      50A      0.479636    51A      0.483117    52A      0.483134  
      53A      0.489334    54A      0.498005    55A      0.498007  
      56A      0.536641    57A      0.546825    58A      0.546826  
      59A      0.548041    60A      0.548041    61A      0.549893  
      62A      0.575687    63A      0.593905    64A      0.597861  
      65A      0.597861    66A      0.617143    67A      0.617207  
      68A      0.617322    69A      0.622833    70A      0.622834  
      71A      0.635350    72A      0.651552    73A      0.651552  
      74A      0.661471    75A      0.670105    76A      0.670106  
      77A      0.679931    78A      0.679932    79A      0.687473  
      80A      0.687473    81A      0.715313    82A      0.725896  
      83A      0.725896    84A      0.727088    85A      0.727089  
      86A      0.745109    87A      0.761561    88A      0.761566  
      89A      0.766113    90A      0.786341    91A      0.790958  
      92A      0.799113    93A      0.799117    94A      0.816332  
      95A      0.816339    96A      0.822909    97A      0.835973  
      98A      0.867688    99A      0.873861   100A      0.879808  
     101A      0.879810   102A      0.884841   103A      0.884841  
     104A      0.903165   105A      0.903165   106A      0.908170  
     107A      0.932402   108A      0.932403   109A      0.944590  
     110A      0.944591   111A      1.020336   112A      1.044743  
     113A      1.044743   114A      1.077135   115A      1.097324  
     116A      1.101079   117A      1.110761   118A      1.110765  
     119A      1.199925   120A      1.199926   121A      1.208230  
     122A      1.291338   123A      1.291342   124A      1.300241  
     125A      1.306072   126A      1.306077   127A      1.315165  
     128A      1.315166   129A      1.316836   130A      1.324182  
     131A      1.326410   132A      1.411248   133A      1.417682  
     134A      1.422768   135A      1.425927   136A      1.425930  
     137A      1.470203   138A      1.473877   139A      1.473877  
     140A      1.496799   141A      1.496804   142A      1.511674  
     143A      1.511681   144A      1.516520   145A      1.530136  
     146A      1.553638   147A      1.556445   148A      1.558376  
     149A      1.558376   150A      1.566998   151A      1.567007  
     152A      1.645802   153A      1.645881   154A      1.648475  
     155A      1.670954   156A      1.670954   157A      1.672605  
     158A      1.690735   159A      1.705439   160A      1.705439  
     161A      1.727637   162A      1.727645   163A      1.738617  
     164A      1.738617   165A      1.748517   166A      1.748517  
     167A      1.775949   168A      1.775950   169A      1.852384  
     170A      1.852385   171A      1.860579   172A      1.930308  
     173A      1.985467   174A      1.985474   175A      2.000044  
     176A      2.013888   177A      2.033930   178A      2.033935  
     179A      2.036746   180A      2.036746   181A      2.067218  
     182A      2.067220   183A      2.131424   184A      2.132993  
     185A      2.133004   186A      2.135119   187A      2.200719  
     188A      2.200721   189A      2.208015   190A      2.240994  
     191A      2.272670   192A      2.272676   193A      2.304976  
     194A      2.329287   195A      2.338535   196A      2.338536  
     197A      2.429923   198A      2.429924   199A      2.454753  
     200A      2.477487   201A      2.477488   202A      2.481460  
     203A      2.558269   204A      2.558270   205A      2.696930  
     206A      2.738549   207A      2.738549   208A      2.913884  
     209A      2.945139   210A      2.945139   211A      2.954777  
     212A      2.954778   213A      3.421676   214A      3.483667  
     215A      3.610423   216A      3.621666   217A      3.638864  
     218A      3.684105   219A      3.744910   220A      3.744910  
     221A      3.755124   222A      3.755125   223A      3.757348  
     224A      3.766165   225A      3.766172   226A      3.777550  
     227A      3.779967   228A      3.790291   229A      3.790293  
     230A      3.841196   231A      3.841196   232A      3.894930  
     233A      3.894931   234A      3.945677   235A      3.993602  
     236A      3.993603   237A      4.025204   238A      4.095674  
     239A      4.095675   240A      4.175594   241A      4.175594  
     242A      4.193514   243A      4.254758   244A      4.265148  
     245A      4.265149   246A      4.278928   247A      4.278929  
     248A      4.290793   249A      4.296960   250A      4.296965  
     251A      4.301280   252A      4.301281   253A      4.340954  
     254A      4.346105   255A      4.385346   256A      4.385346  
     257A      4.403332   258A      4.410590   259A      4.410603  
     260A      4.410826   261A      4.429129   262A      4.446209  
     263A      4.446210   264A      4.459799   265A      4.459804  
     266A      4.505041   267A      4.505044   268A      4.523057  
     269A      4.650095   270A      4.686875   271A      4.686876  
     272A      4.704631   273A      4.740253   274A      4.740254  
     275A      4.760587   276A      4.825206   277A      4.825206  
     278A      4.837666   279A      4.837666   280A      4.845978  
     281A      4.852759   282A      4.858284   283A      4.873078  
     284A      4.879776   285A      4.879777   286A      4.896767  
     287A      4.921224   288A      4.921224   289A      4.929750  
     290A      4.929756   291A      4.968693   292A      4.999351  
     293A      4.999352   294A      5.024120   295A      5.024128  
     296A      5.046316   297A      5.046317   298A      5.050800  
     299A      5.092348   300A      5.134983   301A      5.134984  
     302A      5.144487   303A      5.160606   304A      5.171589  
     305A      5.171590   306A      5.184505   307A      5.184505  
     308A      5.228290   309A      5.228291   310A      5.240837  
     311A      5.347841   312A      5.347841   313A      5.358928  
     314A      5.358930   315A      5.396516   316A      5.418645  
     317A      5.470990   318A      5.521430   319A      5.521431  
     320A      5.596664   321A      5.596665   322A      5.645233  
     323A      5.645234   324A      5.689673   325A      5.689674  
     326A      5.720102   327A      5.788878   328A      5.888233  
     329A      5.949863   330A      6.041943   331A      6.041943  
     332A      6.056436   333A      6.056437   334A      6.077464  
     335A      6.166832   336A      6.166834   337A      6.182060  
     338A      6.270490   339A      6.270490   340A      6.292543  
     341A      6.417295   342A      6.518451   343A      6.518452  
     344A      6.533047   345A      6.556246   346A      6.648605  
     347A      6.648606   348A      7.212422   349A      7.212422  
     350A      7.266040   351A      7.266041   352A      7.287499  
     353A      7.293557   354A      7.463806   355A      7.463808  
     356A      7.722225   357A      7.865195   358A      7.865199  
     359A      7.865283   360A      7.935220   361A      8.075131  
     362A      8.075131   363A      8.170731   364A      8.170734  
     365A      8.534848   366A      8.570518   367A     10.987481  
     368A     11.133810   369A     11.133812   370A     11.147440  
     371A     11.147441   372A     11.764176   373A     35.595798  
     374A     35.595802   375A     35.748347   376A     43.925721  
     377A     66.855856   378A     66.986153   379A     66.986155  
     380A     67.095765   381A     67.095768   382A     67.940014  
     383A    118.997423  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357639373591

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426300313647744
    Two-Electron Energy =                 227.8990536376288958
    Total Energy =                       -296.7435763937359070



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -146.4538      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   152.3127      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     5.8589      Y:     0.0075      Z:     0.0130     Total:     5.8590

  Dipole Moment: [D]
     X:    14.8919      Y:     0.0191      Z:     0.0331     Total:    14.8920


*** tstop() called on g11 at Thu Nov  8 16:20:45 2018
Module time:
	user time   =      63.35 seconds =       1.06 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    2917.10 seconds =      48.62 minutes
	system time =      42.61 seconds =       0.71 minutes
	total time  =        860 seconds =      14.33 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:20:45 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435763937359070 [Eh]
	 Singles Energy            =      -0.0000000000004524 [Eh]
	 Same-Spin Energy          =      -0.2130630996873288 [Eh]
	 Opposite-Spin Energy      =      -0.3844826656081620 [Eh]
	 Correlation Energy        =      -0.5975457652959432 [Eh]
	 Total Energy              =    -297.3411221590318405 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710210332291096 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4613791987297943 [Eh]
	 SCS Correlation Energy    =      -0.5324002319593563 [Eh]
	 SCS Total Energy          =    -297.2759766256952503 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:20:49 2018
Module time:
	user time   =      13.12 seconds =       0.22 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2930.22 seconds =      48.84 minutes
	system time =      43.04 seconds =       0.72 minutes
	total time  =        864 seconds =      14.40 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34112215903184)

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


*** tstart() called on g11
*** at Thu Nov  8 16:20:49 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01287  C =      0.01287 [cm^-1]
  Rotational constants: A =   2798.53188  B =    385.82851  C =    385.82834 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1923761448E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25033309933013   -2.35250e+02   2.57249e-02 
   @DF-RHF iter   1:  -230.69409958202550    4.55623e+00   1.70804e-03 
   @DF-RHF iter   2:  -230.77528307716668   -8.11835e-02   4.69445e-04 DIIS
   @DF-RHF iter   3:  -230.78119359677865   -5.91052e-03   1.67807e-04 DIIS
   @DF-RHF iter   4:  -230.78206161152298   -8.68015e-04   5.17087e-05 DIIS
   @DF-RHF iter   5:  -230.78215162342752   -9.00119e-05   1.20783e-05 DIIS
   @DF-RHF iter   6:  -230.78216135546825   -9.73204e-06   3.36611e-06 DIIS
   @DF-RHF iter   7:  -230.78216214992406   -7.94456e-07   6.14619e-07 DIIS
   @DF-RHF iter   8:  -230.78216217549488   -2.55708e-08   1.37369e-07 DIIS
   @DF-RHF iter   9:  -230.78216217637689   -8.82011e-10   5.59457e-08 DIIS
   @DF-RHF iter  10:  -230.78216217647690   -1.00016e-10   6.83671e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241711     2A    -11.241175     3A    -11.241175  
       4A    -11.240015     5A    -11.240015     6A    -11.239446  
       7A     -1.141543     8A     -1.009140     9A     -1.009140  
      10A     -0.819892    11A     -0.819892    12A     -0.702531  
      13A     -0.642914    14A     -0.614189    15A     -0.584463  
      16A     -0.584462    17A     -0.497076    18A     -0.493683  
      19A     -0.493683    20A     -0.334809    21A     -0.334809  

    Virtual:                                                              

      22A      0.042248    23A      0.054496    24A      0.054496  
      25A      0.074644    26A      0.100293    27A      0.100293  
      28A      0.106176    29A      0.106176    30A      0.112230  
      31A      0.112230    32A      0.119317    33A      0.136046  
      34A      0.154596    35A      0.191620    36A      0.191620  
      37A      0.195277    38A      0.212418    39A      0.214523  
      40A      0.214523    41A      0.220858    42A      0.220860  
      43A      0.242435    44A      0.242435    45A      0.244614  
      46A      0.244614    47A      0.263694    48A      0.276266  
      49A      0.287938    50A      0.287938    51A      0.289826  
      52A      0.296357    53A      0.317710    54A      0.326993  
      55A      0.326993    56A      0.327590    57A      0.327590  
      58A      0.338809    59A      0.338809    60A      0.353412  
      61A      0.353412    62A      0.364949    63A      0.364951  
      64A      0.388963    65A      0.394456    66A      0.399821  
      67A      0.410258    68A      0.418370    69A      0.426846  
      70A      0.426847    71A      0.433989    72A      0.438126  
      73A      0.444085    74A      0.444086    75A      0.466255  
      76A      0.466255    77A      0.474297    78A      0.483805  
      79A      0.483805    80A      0.507079    81A      0.507079  
      82A      0.509370    83A      0.509370    84A      0.520449  
      85A      0.529015    86A      0.539928    87A      0.565654  
      88A      0.565655    89A      0.572009    90A      0.572009  
      91A      0.586642    92A      0.586642    93A      0.602297  
      94A      0.608748    95A      0.608749    96A      0.618854  
      97A      0.618854    98A      0.634523    99A      0.634524  
     100A      0.651425   101A      0.651605   102A      0.670406  
     103A      0.670835   104A      0.670845   105A      0.676874  
     106A      0.696500   107A      0.748835   108A      0.748838  
     109A      0.763187   110A      0.763190   111A      0.793833  
     112A      0.793836   113A      0.797535   114A      0.800906  
     115A      0.807156   116A      0.807662   117A      0.828837  
     118A      0.828838   119A      0.845507   120A      0.845507  
     121A      0.861053   122A      0.878050   123A      0.878050  
     124A      0.882568   125A      0.882568   126A      0.888409  
     127A      0.908617   128A      0.908617   129A      0.910969  
     130A      0.926991   131A      0.926992   132A      0.928979  
     133A      0.928981   134A      0.955524   135A      0.965877  
     136A      0.995738   137A      1.030731   138A      1.030734  
     139A      1.074388   140A      1.082899   141A      1.095360  
     142A      1.095362   143A      1.107157   144A      1.122968  
     145A      1.122971   146A      1.123824   147A      1.135639  
     148A      1.135639   149A      1.258573   150A      1.262044  
     151A      1.262045   152A      1.271158   153A      1.279717  
     154A      1.310179   155A      1.387613   156A      1.387613  
     157A      1.413471   158A      1.417598   159A      1.417598  
     160A      1.433139   161A      1.433140   162A      1.448570  
     163A      1.448573   164A      1.558993   165A      1.563492  
     166A      1.563497   167A      1.563861   168A      1.620854  
     169A      1.620854   170A      1.659803   171A      1.659803  
     172A      1.667094   173A      1.667094   174A      1.704644  
     175A      1.718081   176A      1.718081   177A      1.801597  
     178A      1.807724   179A      1.807725   180A      1.876511  
     181A      1.885657   182A      1.935193   183A      1.935194  
     184A      1.991650   185A      1.991651   186A      1.993404  
     187A      2.006222   188A      2.030155   189A      2.030168  
     190A      2.034982   191A      2.058544   192A      2.058547  
     193A      2.063295   194A      2.084006   195A      2.084006  
     196A      2.099500   197A      2.118615   198A      2.128382  
     199A      2.128393   200A      2.197521   201A      2.197526  
     202A      2.199517   203A      2.218530   204A      2.238356  
     205A      2.244159   206A      2.244165   207A      2.323668  
     208A      2.323671   209A      2.360323   210A      2.360324  
     211A      2.392108   212A      2.392111   213A      2.423475  
     214A      2.423481   215A      2.435219   216A      2.458594  
     217A      2.515871   218A      2.528302   219A      2.528305  
     220A      2.630438   221A      2.683857   222A      2.686133  
     223A      2.686134   224A      2.695132   225A      2.695132  
     226A      2.743423   227A      2.866860   228A      2.866861  
     229A      2.887246   230A      2.949101   231A      3.020308  
     232A      3.020308   233A      3.049982   234A      3.071245  
     235A      3.071245   236A      3.124079   237A      3.124079  
     238A      3.157107   239A      3.212969   240A      3.212971  
     241A      3.253897   242A      3.253898   243A      3.254497  
     244A      3.343843   245A      3.377024   246A      3.398847  
     247A      3.398851   248A      3.431178   249A      3.446732  
     250A      3.446732   251A      3.461971   252A      3.461972  
     253A      3.466068   254A      3.480207   255A      3.480207  
     256A      3.504272   257A      3.522389   258A      3.522389  
     259A      3.562887   260A      3.562888   261A      3.641403  
     262A      3.641404   263A      3.690686   264A      3.701119  
     265A      3.710935   266A      3.710935   267A      3.712380  
     268A      3.757200   269A      3.757200   270A      3.774915  
     271A      3.796699   272A      3.796702   273A      3.839774  
     274A      3.839775   275A      3.845054   276A      3.856857  
     277A      3.856863   278A      3.934556   279A      3.950909  
     280A      3.957265   281A      4.010047   282A      4.010048  
     283A      4.028080   284A      4.054788   285A      4.073298  
     286A      4.076473   287A      4.076474   288A      4.113622  
     289A      4.146153   290A      4.169068   291A      4.169068  
     292A      4.183770   293A      4.183770   294A      4.253826  
     295A      4.253827   296A      4.255362   297A      4.334317  
     298A      4.334318   299A      4.382937   300A      4.382956  
     301A      4.431666   302A      4.454940   303A      4.454941  
     304A      4.532110   305A      4.546482   306A      4.546986  
     307A      4.578355   308A      4.578355   309A      4.579744  
     310A      4.598415   311A      4.598416   312A      4.598608  
     313A      4.598609   314A      4.655898   315A      4.655898  
     316A      4.707056   317A      4.711408   318A      4.711409  
     319A      4.816713   320A      4.816714   321A      4.915683  
     322A      4.963283   323A      5.035602   324A      5.035603  
     325A      5.041829   326A      5.084380   327A      5.084381  
     328A      5.137718   329A      5.137719   330A      5.144770  
     331A      5.144771   332A      5.149214   333A      5.202761  
     334A      5.248738   335A      5.325599   336A      5.325601  
     337A      5.347726   338A      5.554828   339A      5.554828  
     340A      5.576641   341A      5.576642   342A      5.730247  
     343A      5.730249   344A      5.745237   345A      5.750034  
     346A      5.879458   347A      5.976408   348A      5.976408  
     349A      6.076833   350A      6.121952   351A      6.121953  
     352A      6.217438   353A      6.494777   354A      6.494778  
     355A      6.642222   356A      7.200696   357A     10.212368  
     358A     10.225656   359A     10.225657   360A     10.230255  
     361A     10.251222   362A     10.251225   363A     10.258862  
     364A     10.347343   365A     10.347353   366A     10.502775  
     367A     12.736878   368A     12.736880   369A     12.805581  
     370A     12.813180   371A     12.813181   372A     17.220546  
     373A     24.160630   374A     24.287775   375A     24.287776  
     376A     24.385537   377A     24.385539   378A     25.183387  
     379A     84.257661   380A     84.257666   381A     84.432114  
     382A     88.438842   383A    289.179197  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78216217647690

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7035201174883241
    Two-Electron Energy =                 277.3259954329786865
    Total Energy =                       -230.7821621764769020



Properties 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:    -0.0005      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -0.0005      Y:     0.0000      Z:     0.0000     Total:     0.0005

  Dipole Moment: [D]
     X:    -0.0012      Y:     0.0000      Z:     0.0000     Total:     0.0012


*** tstop() called on g11 at Thu Nov  8 16:21:08 2018
Module time:
	user time   =      63.17 seconds =       1.05 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2993.42 seconds =      49.89 minutes
	system time =      43.63 seconds =       0.73 minutes
	total time  =        883 seconds =      14.72 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:21:08 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821621764769020 [Eh]
	 Singles Energy            =      -0.0000000000001119 [Eh]
	 Same-Spin Energy          =      -0.2502839622470994 [Eh]
	 Opposite-Spin Energy      =      -0.8163005390399631 [Eh]
	 Correlation Energy        =      -1.0665845012871744 [Eh]
	 Total Energy              =    -231.8487466777640691 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834279874156998 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9795606468479557 [Eh]
	 SCS Correlation Energy    =      -1.0629886342637676 [Eh]
	 SCS Total Energy          =    -231.8451508107406767 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:21:12 2018
Module time:
	user time   =      14.82 seconds =       0.25 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3008.25 seconds =      50.14 minutes
	system time =      44.13 seconds =       0.74 minutes
	total time  =        887 seconds =      14.78 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84874667776407)

   ==> 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 g11
*** at Thu Nov  8 16:21:12 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01287  C =      0.01287 [cm^-1]
  Rotational constants: A =   2798.53188  B =    385.82851  C =    385.82834 [MHz]
  Nuclear repulsion =  361.400560676480666

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1923761448E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.61496296119395    9.56150e+01   1.41836e-01 
   @DF-RHF iter   1:  -311.47060181930198   -4.07086e+02   5.68041e-02 
   @DF-RHF iter   2:  -127.60914399540042    1.83861e+02   8.42665e-02 DIIS
   @DF-RHF iter   3:  -397.19734286152323   -2.69588e+02   8.90598e-02 DIIS
   @DF-RHF iter   4:  -409.55009058306678   -1.23527e+01   8.78533e-02 DIIS
   @DF-RHF iter   5:  -461.42334054278660   -5.18732e+01   7.18570e-02 DIIS
   @DF-RHF iter   6:  -520.29354478986170   -5.88702e+01   2.40847e-02 DIIS
   @DF-RHF iter   7:  -524.34091093080281   -4.04737e+00   1.37805e-02 DIIS
   @DF-RHF iter   8:  -527.08951324075872   -2.74860e+00   4.75511e-03 DIIS
   @DF-RHF iter   9:  -527.47072745537798   -3.81214e-01   1.08054e-03 DIIS
   @DF-RHF iter  10:  -527.48796589202379   -1.72384e-02   2.15569e-04 DIIS
   @DF-RHF iter  11:  -527.48884972282985   -8.83831e-04   8.24756e-05 DIIS
   @DF-RHF iter  12:  -527.48902407113610   -1.74348e-04   2.00438e-05 DIIS
   @DF-RHF iter  13:  -527.48903809521755   -1.40241e-05   5.04119e-06 DIIS
   @DF-RHF iter  14:  -527.48903884128993   -7.46072e-07   2.41048e-06 DIIS
   @DF-RHF iter  15:  -527.48903900961682   -1.68327e-07   4.44506e-07 DIIS
   @DF-RHF iter  16:  -527.48903901900928   -9.39247e-09   1.46782e-07 DIIS
   @DF-RHF iter  17:  -527.48903902028621   -1.27693e-09   5.03127e-08 DIIS
   @DF-RHF iter  18:  -527.48903902044719   -1.60981e-10   1.42570e-08 DIIS
   @DF-RHF iter  19:  -527.48903902046243   -1.52340e-11   5.75995e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.109986     2A    -11.109449     3A    -11.109448  
       4A    -11.108289     5A    -11.108288     6A    -11.107720  
       7A     -7.452569     8A     -5.300941     9A     -5.300941  
      10A     -5.300548    11A     -1.995172    12A     -1.995172  
      13A     -1.994704    14A     -1.994704    15A     -1.994541  
      16A     -1.008646    17A     -0.877129    18A     -0.877128  
      19A     -0.689220    20A     -0.689220    21A     -0.604948  
      22A     -0.572360    23A     -0.514835    24A     -0.482392  
      25A     -0.454680    26A     -0.454679    27A     -0.365254  
      28A     -0.364290    29A     -0.364290    30A     -0.208068  
      31A     -0.208068    32A     -0.113745    33A     -0.113743  
      34A     -0.111232  

    Virtual:                                                              

      35A      0.174718    36A      0.177855    37A      0.177855  
      38A      0.180920    39A      0.197672    40A      0.197672  
      41A      0.203792    42A      0.203792    43A      0.231796  
      44A      0.241701    45A      0.241701    46A      0.254466  
      47A      0.302172    48A      0.304743    49A      0.304745  
      50A      0.319355    51A      0.343362    52A      0.343362  
      53A      0.359814    54A      0.359815    55A      0.360453  
      56A      0.360453    57A      0.393715    58A      0.395822  
      59A      0.395822    60A      0.397473    61A      0.400599  
      62A      0.401529    63A      0.420570    64A      0.430418  
      65A      0.430418    66A      0.433065    67A      0.433065  
      68A      0.439600    69A      0.439600    70A      0.445610  
      71A      0.445610    72A      0.482897    73A      0.482897  
      74A      0.497398    75A      0.507752    76A      0.517907  
      77A      0.517908    78A      0.520299    79A      0.530683  
      80A      0.533759    81A      0.545947    82A      0.545948  
      83A      0.555055    84A      0.563990    85A      0.563992  
      86A      0.581916    87A      0.595674    88A      0.595674  
      89A      0.606401    90A      0.606409    91A      0.610892  
      92A      0.617893    93A      0.617894    94A      0.635252  
      95A      0.661674    96A      0.661699    97A      0.661699  
      98A      0.674343    99A      0.679197   100A      0.681711  
     101A      0.681712   102A      0.696427   103A      0.696427  
     104A      0.701001   105A      0.701001   106A      0.710281  
     107A      0.710282   108A      0.729416   109A      0.729416  
     110A      0.762932   111A      0.762933   112A      0.763821  
     113A      0.764772   114A      0.764776   115A      0.764950  
     116A      0.781067   117A      0.806971   118A      0.806978  
     119A      0.815851   120A      0.833659   121A      0.878968  
     122A      0.908619   123A      0.908620   124A      0.922459  
     125A      0.927038   126A      0.929519   127A      0.953734  
     128A      0.953734   129A      0.957807   130A      0.957808  
     131A      0.980644   132A      0.980644   133A      0.981141  
     134A      0.981142   135A      1.008555   136A      1.008555  
     137A      1.010962   138A      1.014683   139A      1.026780  
     140A      1.026780   141A      1.037799   142A      1.047509  
     143A      1.047509   144A      1.097721   145A      1.100631  
     146A      1.114938   147A      1.114940   148A      1.198047  
     149A      1.204516   150A      1.206063   151A      1.216740  
     152A      1.216741   153A      1.231066   154A      1.242554  
     155A      1.242560   156A      1.244919   157A      1.244921  
     158A      1.251978   159A      1.360553   160A      1.360558  
     161A      1.370088   162A      1.375932   163A      1.394875  
     164A      1.409084   165A      1.411449   166A      1.427059  
     167A      1.427067   168A      1.484319   169A      1.492278  
     170A      1.492302   171A      1.515147   172A      1.515148  
     173A      1.556041   174A      1.557732   175A      1.557738  
     176A      1.559297   177A      1.559297   178A      1.622859  
     179A      1.622860   180A      1.678188   181A      1.689199  
     182A      1.705968   183A      1.705969   184A      1.763402  
     185A      1.763402   186A      1.790369   187A      1.790370  
     188A      1.802685   189A      1.802685   190A      1.827165  
     191A      1.848685   192A      1.848687   193A      1.865721  
     194A      1.865722   195A      1.937250   196A      1.986502  
     197A      2.002168   198A      2.002173   199A      2.006911  
     200A      2.021943   201A      2.083774   202A      2.083777  
     203A      2.091463   204A      2.091464   205A      2.116748  
     206A      2.116749   207A      2.149315   208A      2.180049  
     209A      2.180080   210A      2.187667   211A      2.225911  
     212A      2.225913   213A      2.226029   214A      2.301971  
     215A      2.320403   216A      2.342811   217A      2.342812  
     218A      2.343954   219A      2.343957   220A      2.344341  
     221A      2.381930   222A      2.381935   223A      2.490597  
     224A      2.490597   225A      2.534264   226A      2.534265  
     227A      2.589157   228A      2.650146   229A      2.757710  
     230A      2.771091   231A      2.813511   232A      2.813512  
     233A      2.816084   234A      2.825914   235A      2.825914  
     236A      2.968989   237A      2.968990   238A      3.011493  
     239A      3.080223   240A      3.147851   241A      3.147851  
     242A      3.179053   243A      3.200810   244A      3.200810  
     245A      3.253911   246A      3.253912   247A      3.268053  
     248A      3.328880   249A      3.328882   250A      3.379388  
     251A      3.379388   252A      3.381507   253A      3.472524  
     254A      3.507104   255A      3.516178   256A      3.516180  
     257A      3.562897   258A      3.570918   259A      3.570919  
     260A      3.580960   261A      3.585639   262A      3.585640  
     263A      3.605369   264A      3.605369   265A      3.632686  
     266A      3.632686   267A      3.634835   268A      3.684670  
     269A      3.684670   270A      3.763922   271A      3.765608  
     272A      3.765610   273A      3.772511   274A      3.816451  
     275A      3.816454   276A      3.822989   277A      3.837473  
     278A      3.837491   279A      3.842921   280A      3.846207  
     281A      3.850011   282A      3.850016   283A      3.855873  
     284A      3.888450   285A      3.888450   286A      3.906594  
     287A      3.963392   288A      3.963393   289A      3.997819  
     290A      3.997823   291A      4.011490   292A      4.035026  
     293A      4.035036   294A      4.065386   295A      4.079846  
     296A      4.089728   297A      4.140228   298A      4.140229  
     299A      4.156535   300A      4.183255   301A      4.200446  
     302A      4.209982   303A      4.209983   304A      4.245338  
     305A      4.278016   306A      4.298655   307A      4.298655  
     308A      4.312037   309A      4.312037   310A      4.383064  
     311A      4.383065   312A      4.399856   313A      4.463020  
     314A      4.463021   315A      4.511349   316A      4.511352  
     317A      4.583441   318A      4.583442   319A      4.657497  
     320A      4.672826   321A      4.672946   322A      4.707166  
     323A      4.707380   324A      4.707380   325A      4.729719  
     326A      4.729719   327A      4.730017   328A      4.730018  
     329A      4.783091   330A      4.783091   331A      4.834884  
     332A      4.840725   333A      4.840726   334A      4.945248  
     335A      4.945248   336A      5.047868   337A      5.067346  
     338A      5.163396   339A      5.163397   340A      5.168397  
     341A      5.213614   342A      5.213615   343A      5.223328  
     344A      5.268450   345A      5.268450   346A      5.275670  
     347A      5.275671   348A      5.281224   349A      5.330759  
     350A      5.375796   351A      5.454635   352A      5.454637  
     353A      5.475214   354A      5.683016   355A      5.683016  
     356A      5.703939   357A      5.703939   358A      5.858970  
     359A      5.858972   360A      5.875024   361A      5.879868  
     362A      6.008411   363A      6.105458   364A      6.105458  
     365A      6.208943   366A      6.250757   367A      6.250757  
     368A      6.347669   369A      6.624214   370A      6.624214  
     371A      6.771835   372A      7.330470   373A     24.291393  
     374A     24.419173   375A     24.419174   376A     24.517215  
     377A     24.517217   378A     25.314979   379A     35.607761  
     380A     35.607766   381A     35.760161   382A     43.937468  
     383A    119.009947  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.48903902046243

   => Energetics <=

    Nuclear Repulsion Energy =            361.4005606764806657
    One-Electron Energy =               -1559.6664007541792216
    Two-Electron Energy =                 670.7768010572361845
    Total Energy =                       -527.4890390204624282



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -146.4538      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   151.9363      Y:     0.1946      Z:     0.3372

  Dipole Moment: [e a0]
     X:     5.4826      Y:     0.0066      Z:     0.0115     Total:     5.4826

  Dipole Moment: [D]
     X:    13.9353      Y:     0.0169      Z:     0.0292     Total:    13.9353


*** tstop() called on g11 at Thu Nov  8 16:21:36 2018
Module time:
	user time   =      83.03 seconds =       1.38 minutes
	system time =       0.98 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    3091.31 seconds =      51.52 minutes
	system time =      45.11 seconds =       0.75 minutes
	total time  =        911 seconds =      15.18 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:21:36 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.4890390204624282 [Eh]
	 Singles Energy            =      -0.0000000000001435 [Eh]
	 Same-Spin Energy          =      -0.4741686980434373 [Eh]
	 Opposite-Spin Energy      =      -1.2133084397191791 [Eh]
	 Correlation Energy        =      -1.6874771377627598 [Eh]
	 Total Energy              =    -529.1765161582252404 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1580562326811458 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4559701276630148 [Eh]
	 SCS Correlation Energy    =      -1.6140263603443041 [Eh]
	 SCS Total Energy          =    -529.1030653808066972 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:21:41 2018
Module time:
	user time   =      18.44 seconds =       0.31 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3109.75 seconds =      51.83 minutes
	system time =      45.74 seconds =       0.76 minutes
	total time  =        916 seconds =      15.27 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.17651615822524)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.189868836796        0.000000000000        0.000000000000
        2     -529.176516158225        8.378932653524        8.378932653524

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.1     8.378933
Molecule: Setting geometry variable R to 3.492850
Molecule: Setting geometry variable A to 66.370622


   ===> 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 g11
*** at Thu Nov  8 16:21:42 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01213  C =      0.01213 [cm^-1]
  Rotational constants: A =   2798.53122  B =    363.63335  C =    363.63320 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2001535997E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.80590683618328    3.52806e+02   1.42347e-01 
   @DF-RHF iter   1:   -48.57566415769450   -4.01382e+02   6.67256e-02 
   @DF-RHF iter   2:  -256.67603988427379   -2.08100e+02   4.91398e-02 DIIS
   @DF-RHF iter   3:  -293.65796247511236   -3.69819e+01   1.50234e-02 DIIS
   @DF-RHF iter   4:  -296.62923121540553   -2.97127e+00   2.03666e-03 DIIS
   @DF-RHF iter   5:  -296.73820848341904   -1.08977e-01   7.09484e-04 DIIS
   @DF-RHF iter   6:  -296.74336150777992   -5.15302e-03   1.48641e-04 DIIS
   @DF-RHF iter   7:  -296.74354530574379   -1.83798e-04   5.40765e-05 DIIS
   @DF-RHF iter   8:  -296.74357332445493   -2.80187e-05   1.08136e-05 DIIS
   @DF-RHF iter   9:  -296.74357520666831   -1.88221e-06   8.74643e-07 DIIS
   @DF-RHF iter  10:  -296.74357527648999   -6.98217e-08   2.76801e-07 DIIS
   @DF-RHF iter  11:  -296.74357528269366   -6.20366e-09   4.14514e-08 DIIS
   @DF-RHF iter  12:  -296.74357528280746   -1.13801e-10   1.56862e-08 DIIS
   @DF-RHF iter  13:  -296.74357528281570   -8.24230e-12   3.67700e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464601     2A     -5.312786     3A     -5.312786  
       4A     -5.312785     5A     -2.006685     6A     -2.006685  
       7A     -2.006684     8A     -2.006681     9A     -2.006681  
      10A     -0.607672    11A     -0.126058    12A     -0.126058  
      13A     -0.126028  

    Virtual:                                                              

      14A      0.151921    15A      0.170768    16A      0.170769  
      17A      0.174627    18A      0.186785    19A      0.186785  
      20A      0.200670    21A      0.200670    22A      0.232707  
      23A      0.232952    24A      0.282390    25A      0.290674  
      26A      0.290674    27A      0.321479    28A      0.325854  
      29A      0.325854    30A      0.336232    31A      0.336256  
      32A      0.336708    33A      0.352023    34A      0.352023  
      35A      0.361036    36A      0.361036    37A      0.380629  
      38A      0.380630    39A      0.397371    40A      0.402267  
      41A      0.408445    42A      0.408446    43A      0.414562  
      44A      0.435211    45A      0.438292    46A      0.438292  
      47A      0.440738    48A      0.469188    49A      0.469188  
      50A      0.478335    51A      0.479679    52A      0.479718  
      53A      0.483378    54A      0.495528    55A      0.495530  
      56A      0.535131    57A      0.545309    58A      0.545310  
      59A      0.546550    60A      0.546550    61A      0.548786  
      62A      0.574093    63A      0.592182    64A      0.595708  
      65A      0.595708    66A      0.616304    67A      0.617025  
      68A      0.617033    69A      0.617396    70A      0.617397  
      71A      0.633798    72A      0.649885    73A      0.649886  
      74A      0.658650    75A      0.668591    76A      0.668592  
      77A      0.678636    78A      0.678636    79A      0.684881  
      80A      0.684881    81A      0.713644    82A      0.724608  
      83A      0.724609    84A      0.724801    85A      0.724801  
      86A      0.744704    87A      0.760299    88A      0.760306  
      89A      0.764235    90A      0.780935    91A      0.789786  
      92A      0.791629    93A      0.791632    94A      0.809854  
      95A      0.809861    96A      0.815020    97A      0.834580  
      98A      0.866398    99A      0.871803   100A      0.876322  
     101A      0.876324   102A      0.883197   103A      0.883197  
     104A      0.898391   105A      0.898391   106A      0.906249  
     107A      0.930668   108A      0.930669   109A      0.943094  
     110A      0.943095   111A      1.013641   112A      1.043521  
     113A      1.043521   114A      1.062503   115A      1.092693  
     116A      1.099266   117A      1.108025   118A      1.108028  
     119A      1.200929   120A      1.200929   121A      1.207990  
     122A      1.276896   123A      1.276899   124A      1.296025  
     125A      1.301790   126A      1.301794   127A      1.312918  
     128A      1.312919   129A      1.314160   130A      1.314172  
     131A      1.329953   132A      1.402868   133A      1.410026  
     134A      1.423081   135A      1.424205   136A      1.424210  
     137A      1.467221   138A      1.471228   139A      1.471229  
     140A      1.486325   141A      1.486329   142A      1.498609  
     143A      1.500163   144A      1.500180   145A      1.527416  
     146A      1.547859   147A      1.549926   148A      1.554220  
     149A      1.554220   150A      1.561092   151A      1.561095  
     152A      1.635316   153A      1.635333   154A      1.644107  
     155A      1.657087   156A      1.668562   157A      1.668562  
     158A      1.687013   159A      1.703093   160A      1.703093  
     161A      1.718568   162A      1.718573   163A      1.736345  
     164A      1.736345   165A      1.745335   166A      1.745335  
     167A      1.771114   168A      1.771114   169A      1.847407  
     170A      1.847407   171A      1.858288   172A      1.922639  
     173A      1.961075   174A      1.961083   175A      1.996862  
     176A      2.010881   177A      2.022020   178A      2.022022  
     179A      2.034362   180A      2.034362   181A      2.055396  
     182A      2.055398   183A      2.103327   184A      2.125965  
     185A      2.125969   186A      2.131941   187A      2.194263  
     188A      2.194265   189A      2.205503   190A      2.238154  
     191A      2.258876   192A      2.258880   193A      2.278121  
     194A      2.325919   195A      2.334307   196A      2.334308  
     197A      2.426302   198A      2.426302   199A      2.451735  
     200A      2.471707   201A      2.471708   202A      2.478370  
     203A      2.552244   204A      2.552245   205A      2.686210  
     206A      2.735313   207A      2.735313   208A      2.911050  
     209A      2.941971   210A      2.941972   211A      2.951358  
     212A      2.951359   213A      3.418535   214A      3.480182  
     215A      3.606312   216A      3.618738   217A      3.636320  
     218A      3.681558   219A      3.741091   220A      3.741091  
     221A      3.750762   222A      3.750762   223A      3.755063  
     224A      3.755480   225A      3.755484   226A      3.770670  
     227A      3.773237   228A      3.786149   229A      3.786150  
     230A      3.838056   231A      3.838056   232A      3.887535  
     233A      3.887536   234A      3.925288   235A      3.977539  
     236A      3.977542   237A      4.021455   238A      4.089864  
     239A      4.089865   240A      4.172003   241A      4.172003  
     242A      4.190671   243A      4.232885   244A      4.260114  
     245A      4.260115   246A      4.275519   247A      4.275519  
     248A      4.278849   249A      4.278853   250A      4.287140  
     251A      4.297950   252A      4.297951   253A      4.336770  
     254A      4.339498   255A      4.381995   256A      4.381995  
     257A      4.398498   258A      4.405726   259A      4.406826  
     260A      4.406829   261A      4.426568   262A      4.443131  
     263A      4.443131   264A      4.445649   265A      4.445653  
     266A      4.497267   267A      4.497270   268A      4.516835  
     269A      4.647188   270A      4.680068   271A      4.680069  
     272A      4.701533   273A      4.737546   274A      4.737546  
     275A      4.753403   276A      4.821939   277A      4.821939  
     278A      4.832546   279A      4.832547   280A      4.843345  
     281A      4.849487   282A      4.854901   283A      4.870236  
     284A      4.875793   285A      4.875794   286A      4.897677  
     287A      4.912483   288A      4.912488   289A      4.918587  
     290A      4.918587   291A      4.965775   292A      4.996459  
     293A      4.996459   294A      5.019424   295A      5.019436  
     296A      5.041710   297A      5.041710   298A      5.048477  
     299A      5.057907   300A      5.131603   301A      5.131605  
     302A      5.142114   303A      5.156682   304A      5.167540  
     305A      5.167541   306A      5.181377   307A      5.181377  
     308A      5.222927   309A      5.222927   310A      5.237233  
     311A      5.344887   312A      5.344887   313A      5.345533  
     314A      5.345535   315A      5.390903   316A      5.392841  
     317A      5.467657   318A      5.514952   319A      5.514953  
     320A      5.592432   321A      5.592433   322A      5.642021  
     323A      5.642022   324A      5.685744   325A      5.685744  
     326A      5.714076   327A      5.784867   328A      5.884916  
     329A      5.946877   330A      6.038334   331A      6.038335  
     332A      6.052270   333A      6.052271   334A      6.074248  
     335A      6.163652   336A      6.163654   337A      6.178343  
     338A      6.266822   339A      6.266822   340A      6.288914  
     341A      6.413666   342A      6.513680   343A      6.513680  
     344A      6.529410   345A      6.553025   346A      6.645266  
     347A      6.645267   348A      7.208913   349A      7.208914  
     350A      7.261080   351A      7.261081   352A      7.283867  
     353A      7.290146   354A      7.458007   355A      7.458009  
     356A      7.718350   357A      7.857953   358A      7.861890  
     359A      7.861894   360A      7.931666   361A      8.070807  
     362A      8.070808   363A      8.166776   364A      8.166779  
     365A      8.531578   366A      8.567287   367A     10.975622  
     368A     11.129907   369A     11.129909   370A     11.142909  
     371A     11.142910   372A     11.760430   373A     35.579019  
     374A     35.579022   375A     35.717334   376A     43.903753  
     377A     66.836980   378A     66.978710   379A     66.978712  
     380A     67.091317   381A     67.091320   382A     67.936243  
     383A    118.991847  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357528281570

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427733068453563
    Two-Electron Energy =                 227.8991980240296584
    Total Energy =                       -296.7435752828156978



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -151.1781      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   157.2262      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     6.0481      Y:     0.0075      Z:     0.0130     Total:     6.0482

  Dipole Moment: [D]
     X:    15.3728      Y:     0.0191      Z:     0.0331     Total:    15.3729


*** tstop() called on g11 at Thu Nov  8 16:22:01 2018
Module time:
	user time   =      64.06 seconds =       1.07 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    3174.56 seconds =      52.91 minutes
	system time =      46.31 seconds =       0.77 minutes
	total time  =        936 seconds =      15.60 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:22:01 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435752828156978 [Eh]
	 Singles Energy            =      -0.0000000000000498 [Eh]
	 Same-Spin Energy          =      -0.2128979810780598 [Eh]
	 Opposite-Spin Energy      =      -0.3839838125988379 [Eh]
	 Correlation Energy        =      -0.5968817936769476 [Eh]
	 Total Energy              =    -297.3404570764926689 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709659936926866 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4607805751186055 [Eh]
	 SCS Correlation Energy    =      -0.5317465688113420 [Eh]
	 SCS Total Energy          =    -297.2753218516270408 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:22:05 2018
Module time:
	user time   =      13.71 seconds =       0.23 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3188.28 seconds =      53.14 minutes
	system time =      46.78 seconds =       0.78 minutes
	total time  =        940 seconds =      15.67 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34045707649267)

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


*** tstart() called on g11
*** at Thu Nov  8 16:22:05 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01213  C =      0.01213 [cm^-1]
  Rotational constants: A =   2798.53122  B =    363.63335  C =    363.63320 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2001535997E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25043552565415   -2.35250e+02   2.57123e-02 
   @DF-RHF iter   1:  -230.69410622620882    4.55633e+00   1.70808e-03 
   @DF-RHF iter   2:  -230.77529445006178   -8.11882e-02   4.69482e-04 DIIS
   @DF-RHF iter   3:  -230.78120499224053   -5.91054e-03   1.67824e-04 DIIS
   @DF-RHF iter   4:  -230.78207309813342   -8.68106e-04   5.17083e-05 DIIS
   @DF-RHF iter   5:  -230.78216309935038   -9.00012e-05   1.20776e-05 DIIS
   @DF-RHF iter   6:  -230.78217282888227   -9.72953e-06   3.36619e-06 DIIS
   @DF-RHF iter   7:  -230.78217362340393   -7.94522e-07   6.14550e-07 DIIS
   @DF-RHF iter   8:  -230.78217364897364   -2.55697e-08   1.37024e-07 DIIS
   @DF-RHF iter   9:  -230.78217364985269   -8.79055e-10   5.56244e-08 DIIS
   @DF-RHF iter  10:  -230.78217364995299   -1.00300e-10   6.65910e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241719     2A    -11.241183     3A    -11.241183  
       4A    -11.240023     5A    -11.240023     6A    -11.239454  
       7A     -1.141552     8A     -1.009150     9A     -1.009150  
      10A     -0.819901    11A     -0.819901    12A     -0.702540  
      13A     -0.642922    14A     -0.614201    15A     -0.584472  
      16A     -0.584472    17A     -0.497086    18A     -0.493693  
      19A     -0.493693    20A     -0.334813    21A     -0.334813  

    Virtual:                                                              

      22A      0.042526    23A      0.054467    24A      0.054467  
      25A      0.074336    26A      0.099757    27A      0.099757  
      28A      0.106228    29A      0.106228    30A      0.112277  
      31A      0.112277    32A      0.117602    33A      0.136044  
      34A      0.154753    35A      0.191687    36A      0.191687  
      37A      0.195708    38A      0.212414    39A      0.213376  
      40A      0.213376    41A      0.219482    42A      0.219484  
      43A      0.241492    44A      0.241492    45A      0.244672  
      46A      0.244673    47A      0.261077    48A      0.276270  
      49A      0.286486    50A      0.288232    51A      0.288232  
      52A      0.296368    53A      0.314487    54A      0.325254  
      55A      0.325254    56A      0.327123    57A      0.327123  
      58A      0.338595    59A      0.338596    60A      0.351201  
      61A      0.351201    62A      0.362814    63A      0.362815  
      64A      0.388963    65A      0.394973    66A      0.399820  
      67A      0.410262    68A      0.415551    69A      0.426320  
      70A      0.426321    71A      0.433985    72A      0.438136  
      73A      0.443120    74A      0.443120    75A      0.465886  
      76A      0.465887    77A      0.474370    78A      0.483853  
      79A      0.483854    80A      0.506024    81A      0.506024  
      82A      0.506997    83A      0.506997    84A      0.520456  
      85A      0.528423    86A      0.539933    87A      0.566168  
      88A      0.566168    89A      0.571711    90A      0.571711  
      91A      0.586453    92A      0.586453    93A      0.599115  
      94A      0.608365    95A      0.608365    96A      0.619716  
      97A      0.619716    98A      0.634183    99A      0.634183  
     100A      0.643037   101A      0.651633   102A      0.667650  
     103A      0.667650   104A      0.670322   105A      0.676872  
     106A      0.696499   107A      0.743569   108A      0.743572  
     109A      0.758829   110A      0.758832   111A      0.792110  
     112A      0.792112   113A      0.798945   114A      0.800900  
     115A      0.807156   116A      0.807678   117A      0.828897  
     118A      0.828897   119A      0.844883   120A      0.844883  
     121A      0.849086   122A      0.873115   123A      0.873115  
     124A      0.882639   125A      0.882639   126A      0.888407  
     127A      0.908440   128A      0.908440   129A      0.910938  
     130A      0.921723   131A      0.921726   132A      0.926368  
     133A      0.926369   134A      0.936068   135A      0.965856  
     136A      0.997810   137A      1.018883   138A      1.018885  
     139A      1.075417   140A      1.082893   141A      1.093610  
     142A      1.093611   143A      1.107366   144A      1.123277  
     145A      1.123280   146A      1.123823   147A      1.135096  
     148A      1.135096   149A      1.259087   150A      1.259087  
     151A      1.259908   152A      1.271528   153A      1.279892  
     154A      1.284470   155A      1.387546   156A      1.387546  
     157A      1.400731   158A      1.417186   159A      1.417186  
     160A      1.430154   161A      1.430156   162A      1.442164  
     163A      1.442166   164A      1.551806   165A      1.559058  
     166A      1.559060   167A      1.563915   168A      1.619522  
     169A      1.619522   170A      1.659704   171A      1.659704  
     172A      1.665140   173A      1.665140   174A      1.704640  
     175A      1.718768   176A      1.718768   177A      1.802440  
     178A      1.804000   179A      1.804001   180A      1.876507  
     181A      1.886543   182A      1.936834   183A      1.936834  
     184A      1.985352   185A      1.990468   186A      1.990859  
     187A      1.990862   188A      2.019571   189A      2.019575  
     190A      2.031039   191A      2.052928   192A      2.052940  
     193A      2.054879   194A      2.071680   195A      2.071681  
     196A      2.096634   197A      2.115306   198A      2.115317  
     199A      2.118738   200A      2.193312   201A      2.193320  
     202A      2.196818   203A      2.218523   204A      2.221803  
     205A      2.231331   206A      2.231336   207A      2.305235  
     208A      2.305239   209A      2.359906   210A      2.359907  
     211A      2.384569   212A      2.384571   213A      2.414486  
     214A      2.414493   215A      2.419293   216A      2.457500  
     217A      2.513873   218A      2.513874   219A      2.515647  
     220A      2.630092   221A      2.683259   222A      2.683259  
     223A      2.683766   224A      2.694614   225A      2.694615  
     226A      2.710238   227A      2.853880   228A      2.853880  
     229A      2.885226   230A      2.948928   231A      3.018218  
     232A      3.018218   233A      3.041910   234A      3.071109  
     235A      3.071109   236A      3.123398   237A      3.123398  
     238A      3.143937   239A      3.207101   240A      3.207102  
     241A      3.247989   242A      3.253244   243A      3.253245  
     244A      3.343783   245A      3.375182   246A      3.391094  
     247A      3.391095   248A      3.433645   249A      3.444731  
     250A      3.444731   251A      3.460345   252A      3.460345  
     253A      3.464253   254A      3.479834   255A      3.479834  
     256A      3.504300   257A      3.517149   258A      3.517149  
     259A      3.560893   260A      3.560894   261A      3.640719  
     262A      3.640719   263A      3.690678   264A      3.699392  
     265A      3.710355   266A      3.710356   267A      3.712375  
     268A      3.756764   269A      3.756764   270A      3.774630  
     271A      3.790334   272A      3.790336   273A      3.833167  
     274A      3.834878   275A      3.834879   276A      3.852844  
     277A      3.852846   278A      3.934547   279A      3.950895  
     280A      3.956658   281A      4.009599   282A      4.009599  
     283A      4.028073   284A      4.054784   285A      4.072526  
     286A      4.074871   287A      4.074872   288A      4.113219  
     289A      4.146146   290A      4.168506   291A      4.168506  
     292A      4.183239   293A      4.183239   294A      4.253341  
     295A      4.253342   296A      4.260707   297A      4.333620  
     298A      4.333620   299A      4.380224   300A      4.380253  
     301A      4.403233   302A      4.454447   303A      4.454448  
     304A      4.532102   305A      4.546478   306A      4.546958  
     307A      4.577824   308A      4.577995   309A      4.577995  
     310A      4.598329   311A      4.598329   312A      4.598710  
     313A      4.598711   314A      4.654485   315A      4.654485  
     316A      4.706929   317A      4.708999   318A      4.709000  
     319A      4.816546   320A      4.816546   321A      4.915682  
     322A      4.957901   323A      5.035578   324A      5.035578  
     325A      5.041638   326A      5.082820   327A      5.082821  
     328A      5.137490   329A      5.137490   330A      5.143838  
     331A      5.143838   332A      5.149204   333A      5.202742  
     334A      5.248180   335A      5.325079   336A      5.325081  
     337A      5.347719   338A      5.554466   339A      5.554466  
     340A      5.576563   341A      5.576564   342A      5.728609  
     343A      5.728610   344A      5.743316   345A      5.750019  
     346A      5.879353   347A      5.975786   348A      5.975787  
     349A      6.076825   350A      6.121557   351A      6.121558  
     352A      6.217428   353A      6.494712   354A      6.494712  
     355A      6.641222   356A      7.200687   357A     10.210775  
     358A     10.218881   359A     10.218882   360A     10.225934  
     361A     10.241781   362A     10.241783   363A     10.253896  
     364A     10.316315   365A     10.316322   366A     10.456430  
     367A     12.731100   368A     12.731102   369A     12.800906  
     370A     12.806897   371A     12.806898   372A     17.197802  
     373A     24.146907   374A     24.284528   375A     24.284530  
     376A     24.384974   377A     24.384976   378A     25.183423  
     379A     84.237056   380A     84.237060   381A     84.395726  
     382A     88.410180   383A    289.158932  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78217364995299

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7031786583996791
    Two-Electron Energy =                 277.3256425004139487
    Total Energy =                       -230.7821736499529948



Properties 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:     0.0000      Y:     0.0000      Z:     0.0000

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

  Dipole Moment: [D]
     X:     0.0000      Y:     0.0000      Z:     0.0000     Total:     0.0000


*** tstop() called on g11 at Thu Nov  8 16:22:23 2018
Module time:
	user time   =      60.85 seconds =       1.01 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    3249.16 seconds =      54.15 minutes
	system time =      47.43 seconds =       0.79 minutes
	total time  =        958 seconds =      15.97 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:22:23 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821736499529948 [Eh]
	 Singles Energy            =      -0.0000000000001186 [Eh]
	 Same-Spin Energy          =      -0.2502655851548378 [Eh]
	 Opposite-Spin Energy      =      -0.8162313392054408 [Eh]
	 Correlation Energy        =      -1.0664969243603972 [Eh]
	 Total Energy              =    -231.8486705743133882 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834218617182793 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9794776070465289 [Eh]
	 SCS Correlation Energy    =      -1.0628994687649267 [Eh]
	 SCS Total Energy          =    -231.8450731187179201 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:22:28 2018
Module time:
	user time   =      14.63 seconds =       0.24 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3263.79 seconds =      54.40 minutes
	system time =      47.99 seconds =       0.80 minutes
	total time  =        963 seconds =      16.05 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84867057431339)

   ==> 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 g11
*** at Thu Nov  8 16:22:28 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01213  C =      0.01213 [cm^-1]
  Rotational constants: A =   2798.53122  B =    363.63335  C =    363.63320 [MHz]
  Nuclear repulsion =  357.363748940394032

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2001535997E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.64196988329277    9.56420e+01   1.40956e-01 
   @DF-RHF iter   1:  -311.21339580028956   -4.06855e+02   5.65884e-02 
   @DF-RHF iter   2:  -124.58373933723375    1.86630e+02   8.38593e-02 DIIS
   @DF-RHF iter   3:  -396.70775327413446   -2.72124e+02   8.88138e-02 DIIS
   @DF-RHF iter   4:  -408.63204789669635   -1.19243e+01   8.75616e-02 DIIS
   @DF-RHF iter   5:  -485.33752233715688   -7.67055e+01   6.05802e-02 DIIS
   @DF-RHF iter   6:  -521.76395130476010   -3.64264e+01   2.12988e-02 DIIS
   @DF-RHF iter   7:  -525.81071320969340   -4.04676e+00   1.03251e-02 DIIS
   @DF-RHF iter   8:  -527.31832047269654   -1.50761e+00   3.12580e-03 DIIS
   @DF-RHF iter   9:  -527.48710021866577   -1.68780e-01   7.06686e-04 DIIS
   @DF-RHF iter  10:  -527.49492041806866   -7.82020e-03   1.97221e-04 DIIS
   @DF-RHF iter  11:  -527.49561399346851   -6.93575e-04   7.89270e-05 DIIS
   @DF-RHF iter  12:  -527.49576119055382   -1.47197e-04   1.67029e-05 DIIS
   @DF-RHF iter  13:  -527.49577105561195   -9.86506e-06   8.28974e-06 DIIS
   @DF-RHF iter  14:  -527.49577245316459   -1.39755e-06   1.59093e-06 DIIS
   @DF-RHF iter  15:  -527.49577256740736   -1.14243e-07   2.89407e-07 DIIS
   @DF-RHF iter  16:  -527.49577257328247   -5.87511e-09   1.05871e-07 DIIS
   @DF-RHF iter  17:  -527.49577257424994   -9.67475e-10   4.59291e-08 DIIS
   @DF-RHF iter  18:  -527.49577257438830   -1.38357e-10   1.86726e-08 DIIS
   @DF-RHF iter  19:  -527.49577257443445   -4.61569e-11   7.95831e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.111833     2A    -11.111295     3A    -11.111295  
       4A    -11.110135     5A    -11.110135     6A    -11.109566  
       7A     -7.453991     8A     -5.302363     9A     -5.302363  
      10A     -5.301951    11A     -1.996564    12A     -1.996564  
      13A     -1.996082    14A     -1.996082    15A     -1.995919  
      16A     -1.010174    17A     -0.878757    18A     -0.878757  
      19A     -0.690876    20A     -0.690876    21A     -0.604625  
      22A     -0.574016    23A     -0.516426    24A     -0.484136  
      25A     -0.456301    26A     -0.456300    27A     -0.366392  
      28A     -0.365941    29A     -0.365941    30A     -0.207964  
      31A     -0.207963    32A     -0.115886    33A     -0.115884  
      34A     -0.113864  

    Virtual:                                                              

      35A      0.175204    36A      0.178189    37A      0.178189  
      38A      0.180197    39A      0.196705    40A      0.196705  
      41A      0.203214    42A      0.203214    43A      0.231169  
      44A      0.240618    45A      0.240618    46A      0.253884  
      47A      0.300165    48A      0.303536    49A      0.303538  
      50A      0.318384    51A      0.342621    52A      0.342621  
      53A      0.357634    54A      0.357634    55A      0.358355  
      56A      0.358356    57A      0.392613    58A      0.394659  
      59A      0.395159    60A      0.395159    61A      0.399877  
      62A      0.401529    63A      0.419287    64A      0.429564  
      65A      0.429565    66A      0.431951    67A      0.431951  
      68A      0.439432    69A      0.439432    70A      0.444774  
      71A      0.444774    72A      0.480093    73A      0.480094  
      74A      0.496527    75A      0.505268    76A      0.516769  
      77A      0.516770    78A      0.519211    79A      0.529490  
      80A      0.532950    81A      0.543916    82A      0.543916  
      83A      0.554158    84A      0.561932    85A      0.561934  
      86A      0.582690    87A      0.595200    88A      0.595200  
      89A      0.603040    90A      0.603056    91A      0.605511  
      92A      0.617718    93A      0.617719    94A      0.634323  
      95A      0.658003    96A      0.658004    97A      0.660884  
      98A      0.666162    99A      0.676269   100A      0.680433  
     101A      0.680434   102A      0.693999   103A      0.693999  
     104A      0.700981   105A      0.700981   106A      0.708631  
     107A      0.708631   108A      0.728953   109A      0.728953  
     110A      0.758190   111A      0.758198   112A      0.762911  
     113A      0.762912   114A      0.764681   115A      0.766731  
     116A      0.780039   117A      0.801353   118A      0.801360  
     119A      0.814948   120A      0.822610   121A      0.876707  
     122A      0.905816   123A      0.905817   124A      0.921132  
     125A      0.925918   126A      0.928447   127A      0.952892  
     128A      0.952892   129A      0.953273   130A      0.953273  
     131A      0.976651   132A      0.976651   133A      0.977559  
     134A      0.977560   135A      1.004819   136A      1.006411  
     137A      1.006412   138A      1.010027   139A      1.026153  
     140A      1.026153   141A      1.036374   142A      1.046816  
     143A      1.046817   144A      1.096198   145A      1.102876  
     146A      1.110649   147A      1.110650   148A      1.183232  
     149A      1.198371   150A      1.204611   151A      1.215642  
     152A      1.215642   153A      1.231982   154A      1.242121  
     155A      1.242125   156A      1.246293   157A      1.246295  
     158A      1.251088   159A      1.357168   160A      1.357172  
     161A      1.366295   162A      1.377970   163A      1.393414  
     164A      1.396033   165A      1.404724   166A      1.415668  
     167A      1.415675   168A      1.469800   169A      1.480506  
     170A      1.480524   171A      1.514003   172A      1.514003  
     173A      1.547708   174A      1.553293   175A      1.553297  
     176A      1.557863   177A      1.557863   178A      1.610959  
     179A      1.610960   180A      1.671539   181A      1.687630  
     182A      1.700543   183A      1.700543   184A      1.760926  
     185A      1.760926   186A      1.785597   187A      1.785598  
     188A      1.798406   189A      1.798406   190A      1.825803  
     191A      1.835615   192A      1.835618   193A      1.859113  
     194A      1.859114   195A      1.935036   196A      1.960950  
     197A      1.986428   198A      1.986430   199A      2.005355  
     200A      2.019907   201A      2.078876   202A      2.078878  
     203A      2.085838   204A      2.085838   205A      2.114109  
     206A      2.114110   207A      2.135452   208A      2.166180  
     209A      2.166197   210A      2.174161   211A      2.222616  
     212A      2.222617   213A      2.224585   214A      2.301745  
     215A      2.318760   216A      2.338316   217A      2.338317  
     218A      2.339582   219A      2.339585   220A      2.342828  
     221A      2.370245   222A      2.370252   223A      2.488871  
     224A      2.488871   225A      2.530522   226A      2.530522  
     227A      2.587173   228A      2.648645   229A      2.738043  
     230A      2.756189   231A      2.810748   232A      2.810749  
     233A      2.814360   234A      2.824241   235A      2.824241  
     236A      2.961426   237A      2.961427   238A      3.008880  
     239A      3.078488   240A      3.144662   241A      3.144662  
     242A      3.170697   243A      3.198830   244A      3.198830  
     245A      3.251145   246A      3.251147   247A      3.256967  
     248A      3.324305   249A      3.324307   250A      3.373388  
     251A      3.377576   252A      3.377576   253A      3.470909  
     254A      3.505063   255A      3.514157   256A      3.514159  
     257A      3.560673   258A      3.569042   259A      3.569042  
     260A      3.579903   261A      3.582118   262A      3.582119  
     263A      3.603565   264A      3.603565   265A      3.631123  
     266A      3.631123   267A      3.633269   268A      3.682000  
     269A      3.682001   270A      3.761682   271A      3.763522  
     272A      3.763523   273A      3.773435   274A      3.802223  
     275A      3.802226   276A      3.821355   277A      3.824603  
     278A      3.824615   279A      3.838009   280A      3.841254  
     281A      3.843743   282A      3.843744   283A      3.846109  
     284A      3.886449   285A      3.886449   286A      3.903468  
     287A      3.963127   288A      3.963128   289A      3.984828  
     290A      3.984831   291A      3.991950   292A      4.013345  
     293A      4.013356   294A      4.063743   295A      4.078269  
     296A      4.087112   297A      4.138049   298A      4.138050  
     299A      4.154922   300A      4.181730   301A      4.198460  
     302A      4.204903   303A      4.204904   304A      4.243102  
     305A      4.276424   306A      4.296415   307A      4.296415  
     308A      4.310080   309A      4.310080   310A      4.380853  
     311A      4.380854   312A      4.397985   313A      4.460788  
     314A      4.460789   315A      4.507027   316A      4.507030  
     317A      4.581364   318A      4.581365   319A      4.655994  
     320A      4.671360   321A      4.671431   322A      4.700754  
     323A      4.705373   324A      4.705373   325A      4.727987  
     326A      4.727987   327A      4.728531   328A      4.728532  
     329A      4.779924   330A      4.779925   331A      4.833206  
     332A      4.836448   333A      4.836449   334A      4.943490  
     335A      4.943491   336A      5.046268   337A      5.061802  
     338A      5.161801   339A      5.161801   340A      5.166690  
     341A      5.196824   342A      5.210312   343A      5.210313  
     344A      5.266593   345A      5.266594   346A      5.273070  
     347A      5.273071   348A      5.279524   349A      5.329152  
     350A      5.373491   351A      5.452532   352A      5.452534  
     353A      5.473653   354A      5.680981   355A      5.680982  
     356A      5.702308   357A      5.702309   358A      5.855709  
     359A      5.855711   360A      5.871109   361A      5.878261  
     362A      6.006704   363A      6.103162   364A      6.103162  
     365A      6.207252   366A      6.248749   367A      6.248749  
     368A      6.346047   369A      6.622489   370A      6.622490  
     371A      6.769238   372A      7.328811   373A     24.275875  
     374A     24.414186   375A     24.414188   376A     24.514845  
     377A     24.514847   378A     25.313203   379A     35.589526  
     380A     35.589530   381A     35.727758   382A     43.914035  
     383A    119.002830  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.49577257443445

   => Energetics <=

    Nuclear Repulsion Energy =            357.3637489403940322
    One-Electron Energy =               -1551.5046084995142337
    Two-Electron Energy =                 666.6450869846856904
    Total Energy =                       -527.4957725744344543



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -151.1781      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   156.8289      Y:     0.1946      Z:     0.3372

  Dipole Moment: [e a0]
     X:     5.6509      Y:     0.0067      Z:     0.0115     Total:     5.6509

  Dipole Moment: [D]
     X:    14.3630      Y:     0.0169      Z:     0.0293     Total:    14.3631


*** tstop() called on g11 at Thu Nov  8 16:22:53 2018
Module time:
	user time   =      87.29 seconds =       1.45 minutes
	system time =       0.98 seconds =       0.02 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =    3351.11 seconds =      55.85 minutes
	system time =      48.97 seconds =       0.82 minutes
	total time  =        988 seconds =      16.47 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:22:53 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.4957725744344543 [Eh]
	 Singles Energy            =      -0.0000000000027074 [Eh]
	 Same-Spin Energy          =      -0.4727094157830123 [Eh]
	 Opposite-Spin Energy      =      -1.2112962785704182 [Eh]
	 Correlation Energy        =      -1.6840056943561379 [Eh]
	 Total Energy              =    -529.1797782687906420 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1575698052610041 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4535555342845019 [Eh]
	 SCS Correlation Energy    =      -1.6111253395482135 [Eh]
	 SCS Total Energy          =    -529.1068979139827206 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:22:58 2018
Module time:
	user time   =      18.92 seconds =       0.32 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3370.04 seconds =      56.17 minutes
	system time =      49.64 seconds =       0.83 minutes
	total time  =        993 seconds =      16.55 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.17977826879064)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.189127650806        0.000000000000        0.000000000000
        2     -529.179778268791        5.866826033820        5.866826033820

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.2     5.866826
Molecule: Setting geometry variable R to 3.584690
Molecule: Setting geometry variable A to 67.011283


   ===> 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 g11
*** at Thu Nov  8 16:22:59 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01145  C =      0.01145 [cm^-1]
  Rotational constants: A =   2798.53062  B =    343.26011  C =    343.25999 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2027946941E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76927059293030    3.52769e+02   1.41466e-01 
   @DF-RHF iter   1:   -46.77590130673345   -3.99545e+02   6.46901e-02 
   @DF-RHF iter   2:  -256.65940991924691   -2.09884e+02   4.90984e-02 DIIS
   @DF-RHF iter   3:  -293.18900572110010   -3.65296e+01   1.62816e-02 DIIS
   @DF-RHF iter   4:  -296.55272675602532   -3.36372e+00   2.73676e-03 DIIS
   @DF-RHF iter   5:  -296.73674536656853   -1.84019e-01   8.19307e-04 DIIS
   @DF-RHF iter   6:  -296.74330983981542   -6.56447e-03   1.69094e-04 DIIS
   @DF-RHF iter   7:  -296.74354508368191   -2.35244e-04   5.61363e-05 DIIS
   @DF-RHF iter   8:  -296.74357251763934   -2.74340e-05   1.16069e-05 DIIS
   @DF-RHF iter   9:  -296.74357443071057   -1.91307e-06   7.88962e-07 DIIS
   @DF-RHF iter  10:  -296.74357448141643   -5.07059e-08   2.86376e-07 DIIS
   @DF-RHF iter  11:  -296.74357448796314   -6.54671e-09   3.21599e-08 DIIS
   @DF-RHF iter  12:  -296.74357448806478   -1.01636e-10   8.42165e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464594     2A     -5.312779     3A     -5.312779  
       4A     -5.312779     5A     -2.006678     6A     -2.006678  
       7A     -2.006678     8A     -2.006674     9A     -2.006674  
      10A     -0.607670    11A     -0.126057    12A     -0.126057  
      13A     -0.126026  

    Virtual:                                                              

      14A      0.150363    15A      0.169619    16A      0.169619  
      17A      0.175617    18A      0.186939    19A      0.186939  
      20A      0.199825    21A      0.199825    22A      0.231868  
      23A      0.232175    24A      0.279128    25A      0.289203  
      26A      0.289203    27A      0.318798    28A      0.323708  
      29A      0.323708    30A      0.335278    31A      0.335905  
      32A      0.335921    33A      0.351060    34A      0.351060  
      35A      0.358438    36A      0.358438    37A      0.379337  
      38A      0.379337    39A      0.397310    40A      0.401258  
      41A      0.406210    42A      0.406211    43A      0.412454  
      44A      0.433967    45A      0.438459    46A      0.438673  
      47A      0.438676    48A      0.468111    49A      0.468111  
      50A      0.476197    51A      0.476248    52A      0.477114  
      53A      0.477797    54A      0.493289    55A      0.493291  
      56A      0.533641    57A      0.543892    58A      0.543892  
      59A      0.545018    60A      0.545018    61A      0.547680  
      62A      0.572417    63A      0.589869    64A      0.593724  
      65A      0.593724    66A      0.612027    67A      0.612027  
      68A      0.615343    69A      0.616891    70A      0.616894  
      71A      0.632389    72A      0.648237    73A      0.648237  
      74A      0.656365    75A      0.667243    76A      0.667244  
      77A      0.677368    78A      0.677368    79A      0.682268  
      80A      0.682268    81A      0.711990    82A      0.722316  
      83A      0.722317    84A      0.723587    85A      0.723587  
      86A      0.744253    87A      0.758863    88A      0.758875  
      89A      0.761207    90A      0.775636    91A      0.784401  
      92A      0.784401    93A      0.788629    94A      0.803427  
      95A      0.803434    96A      0.809276    97A      0.833145  
      98A      0.865166    99A      0.869705   100A      0.872977  
     101A      0.872980   102A      0.881169   103A      0.881169  
     104A      0.894025   105A      0.894025   106A      0.904227  
     107A      0.929128   108A      0.929128   109A      0.941507  
     110A      0.941508   111A      1.005817   112A      1.042083  
     113A      1.042083   114A      1.049264   115A      1.088467  
     116A      1.097470   117A      1.106320   118A      1.106322  
     119A      1.201231   120A      1.201231   121A      1.207380  
     122A      1.263379   123A      1.263382   124A      1.289118  
     125A      1.299612   126A      1.299614   127A      1.306568  
     128A      1.311069   129A      1.311070   130A      1.311429  
     131A      1.332751   132A      1.394414   133A      1.403624  
     134A      1.422579   135A      1.422770   136A      1.422796  
     137A      1.464095   138A      1.465644   139A      1.465645  
     140A      1.476648   141A      1.476651   142A      1.480957  
     143A      1.491143   144A      1.491146   145A      1.524769  
     146A      1.542942   147A      1.543178   148A      1.549977  
     149A      1.549977   150A      1.555493   151A      1.555494  
     152A      1.624804   153A      1.624810   154A      1.640581  
     155A      1.642059   156A      1.666096   157A      1.666096  
     158A      1.683540   159A      1.700425   160A      1.700425  
     161A      1.711186   162A      1.711190   163A      1.734050  
     164A      1.734050   165A      1.741935   166A      1.741935  
     167A      1.766797   168A      1.766797   169A      1.841329  
     170A      1.841330   171A      1.856037   172A      1.916467  
     173A      1.934955   174A      1.934962   175A      1.993772  
     176A      2.008121   177A      2.014278   178A      2.014279  
     179A      2.031975   180A      2.031975   181A      2.045457  
     182A      2.045459   183A      2.072894   184A      2.119056  
     185A      2.119058   186A      2.128849   187A      2.186033  
     188A      2.186035   189A      2.203037   190A      2.235353  
     191A      2.246762   192A      2.246763   193A      2.252788  
     194A      2.322826   195A      2.330420   196A      2.330421  
     197A      2.422697   198A      2.422698   199A      2.448914  
     200A      2.466265   201A      2.466265   202A      2.475149  
     203A      2.546638   204A      2.546638   205A      2.675399  
     206A      2.732182   207A      2.732182   208A      2.908283  
     209A      2.938849   210A      2.938849   211A      2.948005  
     212A      2.948006   213A      3.415467   214A      3.476780  
     215A      3.602320   216A      3.615749   217A      3.633616  
     218A      3.678227   219A      3.736698   220A      3.736698  
     221A      3.747312   222A      3.747312   223A      3.747697  
     224A      3.747698   225A      3.753338   226A      3.763305  
     227A      3.769697   228A      3.781896   229A      3.781897  
     230A      3.833369   231A      3.833369   232A      3.881339  
     233A      3.881339   234A      3.901332   235A      3.961483  
     236A      3.961486   237A      4.017848   238A      4.084491  
     239A      4.084492   240A      4.168074   241A      4.168075  
     242A      4.187900   243A      4.213335   244A      4.252495  
     245A      4.252496   246A      4.267456   247A      4.267458  
     248A      4.271826   249A      4.271826   250A      4.283756  
     251A      4.294693   252A      4.294694   253A      4.332711  
     254A      4.336046   255A      4.378666   256A      4.378666  
     257A      4.395321   258A      4.401401   259A      4.402840  
     260A      4.402842   261A      4.424057   262A      4.433550  
     263A      4.433552   264A      4.440283   265A      4.440284  
     266A      4.489598   267A      4.489601   268A      4.510468  
     269A      4.644345   270A      4.674406   271A      4.674407  
     272A      4.698515   273A      4.734896   274A      4.734897  
     275A      4.746747   276A      4.818639   277A      4.818639  
     278A      4.827986   279A      4.827987   280A      4.840767  
     281A      4.846299   282A      4.851568   283A      4.867462  
     284A      4.871963   285A      4.871963   286A      4.894378  
     287A      4.896041   288A      4.896054   289A      4.915539  
     290A      4.915539   291A      4.963038   292A      4.993658  
     293A      4.993659   294A      5.014722   295A      5.014742  
     296A      5.031946   297A      5.037436   298A      5.037436  
     299A      5.046202   300A      5.128363   301A      5.128364  
     302A      5.139791   303A      5.152930   304A      5.163609  
     305A      5.163610   306A      5.178378   307A      5.178379  
     308A      5.217761   309A      5.217762   310A      5.233934  
     311A      5.331028   312A      5.331036   313A      5.342015  
     314A      5.342015   315A      5.356136   316A      5.389305  
     317A      5.464415   318A      5.509278   319A      5.509279  
     320A      5.587976   321A      5.587977   322A      5.638841  
     323A      5.638843   324A      5.682017   325A      5.682017  
     326A      5.706470   327A      5.781466   328A      5.881599  
     329A      5.943965   330A      6.034894   331A      6.034895  
     332A      6.048370   333A      6.048370   334A      6.071125  
     335A      6.160556   336A      6.160558   337A      6.174735  
     338A      6.263370   339A      6.263370   340A      6.285457  
     341A      6.409945   342A      6.508700   343A      6.508701  
     344A      6.525897   345A      6.549885   346A      6.642032  
     347A      6.642032   348A      7.205559   349A      7.205560  
     350A      7.256002   351A      7.256002   352A      7.280339  
     353A      7.286912   354A      7.452405   355A      7.452407  
     356A      7.714720   357A      7.851701   358A      7.858639  
     359A      7.858643   360A      7.928223   361A      8.066810  
     362A      8.066810   363A      8.163135   364A      8.163138  
     365A      8.528308   366A      8.564127   367A     10.964558  
     368A     11.126179   369A     11.126181   370A     11.138909  
     371A     11.138909   372A     11.756815   373A     35.564731  
     374A     35.564733   375A     35.688467   376A     43.882902  
     377A     66.819753   378A     66.972475   379A     66.972477  
     380A     67.087160   381A     67.087162   382A     67.932612  
     383A    118.986554  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357448806478

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428954058218324
    Two-Electron Energy =                 227.8993209177570520
    Total Energy =                       -296.7435744880647803



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -155.9024      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   162.1397      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     6.2373      Y:     0.0075      Z:     0.0130     Total:     6.2373

  Dipole Moment: [D]
     X:    15.8537      Y:     0.0191      Z:     0.0331     Total:    15.8537


*** tstop() called on g11 at Thu Nov  8 16:23:20 2018
Module time:
	user time   =      68.63 seconds =       1.14 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    3439.44 seconds =      57.32 minutes
	system time =      50.19 seconds =       0.84 minutes
	total time  =       1015 seconds =      16.92 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:23:20 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435744880647803 [Eh]
	 Singles Energy            =      -0.0000000000002631 [Eh]
	 Same-Spin Energy          =      -0.2127429900459434 [Eh]
	 Opposite-Spin Energy      =      -0.3835136894832715 [Eh]
	 Correlation Energy        =      -0.5962566795294780 [Eh]
	 Total Energy              =    -297.3398311675942409 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709143300153145 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4602164273799257 [Eh]
	 SCS Correlation Energy    =      -0.5311307573955033 [Eh]
	 SCS Total Energy          =    -297.2747052454602681 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:23:24 2018
Module time:
	user time   =      13.65 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3453.09 seconds =      57.55 minutes
	system time =      50.65 seconds =       0.84 minutes
	total time  =       1019 seconds =      16.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33983116759424)

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


*** tstart() called on g11
*** at Thu Nov  8 16:23:24 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01145  C =      0.01145 [cm^-1]
  Rotational constants: A =   2798.53062  B =    343.26011  C =    343.25999 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2027946941E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25050370113613   -2.35251e+02   2.57040e-02 
   @DF-RHF iter   1:  -230.69411525629084    4.55639e+00   1.70808e-03 
   @DF-RHF iter   2:  -230.77530218499174   -8.11869e-02   4.69470e-04 DIIS
   @DF-RHF iter   3:  -230.78121194755280   -5.90976e-03   1.67813e-04 DIIS
   @DF-RHF iter   4:  -230.78207985337281   -8.67906e-04   5.17047e-05 DIIS
   @DF-RHF iter   5:  -230.78216982761381   -8.99742e-05   1.20761e-05 DIIS
   @DF-RHF iter   6:  -230.78217955327526   -9.72566e-06   3.36624e-06 DIIS
   @DF-RHF iter   7:  -230.78218034784101   -7.94566e-07   6.14496e-07 DIIS
   @DF-RHF iter   8:  -230.78218037340795   -2.55669e-08   1.36786e-07 DIIS
   @DF-RHF iter   9:  -230.78218037428690   -8.78941e-10   5.53531e-08 DIIS
   @DF-RHF iter  10:  -230.78218037438523   -9.83391e-11   6.52250e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241725     2A    -11.241189     3A    -11.241189  
       4A    -11.240029     5A    -11.240029     6A    -11.239460  
       7A     -1.141560     8A     -1.009158     9A     -1.009158  
      10A     -0.819909    11A     -0.819909    12A     -0.702546  
      13A     -0.642928    14A     -0.614210    15A     -0.584479  
      16A     -0.584479    17A     -0.497093    18A     -0.493701  
      19A     -0.493701    20A     -0.334817    21A     -0.334816  

    Virtual:                                                              

      22A      0.042833    23A      0.054419    24A      0.054419  
      25A      0.073982    26A      0.099247    27A      0.099247  
      28A      0.106272    29A      0.106272    30A      0.112330  
      31A      0.112330    32A      0.115887    33A      0.136041  
      34A      0.154913    35A      0.191766    36A      0.191767  
      37A      0.196271    38A      0.212127    39A      0.212128  
      40A      0.212411    41A      0.218129    42A      0.218132  
      43A      0.240679    44A      0.240679    45A      0.244731  
      46A      0.244731    47A      0.258380    48A      0.276272  
      49A      0.282577    50A      0.288526    51A      0.288527  
      52A      0.296377    53A      0.312175    54A      0.323446  
      55A      0.323446    56A      0.326609    57A      0.326609  
      58A      0.338326    59A      0.338326    60A      0.349083  
      61A      0.349083    62A      0.360724    63A      0.360725  
      64A      0.388960    65A      0.395266    66A      0.399818  
      67A      0.410264    68A      0.412747    69A      0.425799  
      70A      0.425799    71A      0.433982    72A      0.438144  
      73A      0.442206    74A      0.442207    75A      0.465565  
      76A      0.465565    77A      0.474392    78A      0.483905  
      79A      0.483906    80A      0.502881    81A      0.502881  
      82A      0.506903    83A      0.506903    84A      0.520460  
      85A      0.527798    86A      0.539938    87A      0.566593  
      88A      0.566594    89A      0.571416    90A      0.571416  
      91A      0.586371    92A      0.586371    93A      0.595375  
      94A      0.607968    95A      0.607968    96A      0.620666  
      97A      0.620666    98A      0.633763    99A      0.633764  
     100A      0.636590   101A      0.651656   102A      0.665104  
     103A      0.665104   104A      0.670517   105A      0.676872  
     106A      0.696498   107A      0.738440   108A      0.738442  
     109A      0.754706   110A      0.754709   111A      0.790223  
     112A      0.790225   113A      0.799094   114A      0.800897  
     115A      0.807156   116A      0.807684   117A      0.828847  
     118A      0.828847   119A      0.838101   120A      0.844176  
     121A      0.844177   122A      0.868219   123A      0.868219  
     124A      0.882700   125A      0.882700   126A      0.888405  
     127A      0.908274   128A      0.908275   129A      0.910895  
     130A      0.913524   131A      0.913526   132A      0.917179  
     133A      0.926023   134A      0.926024   135A      0.965843  
     136A      1.000101   137A      1.008907   138A      1.008909  
     139A      1.076527   140A      1.082888   141A      1.092080  
     142A      1.092081   143A      1.107535   144A      1.123825  
     145A      1.123927   146A      1.123929   147A      1.134759  
     148A      1.134760   149A      1.256620   150A      1.256620  
     151A      1.259589   152A      1.260619   153A      1.271798  
     154A      1.280094   155A      1.387478   156A      1.387480  
     157A      1.387907   158A      1.416858   159A      1.416858  
     160A      1.424465   161A      1.424468   162A      1.439026  
     163A      1.439026   164A      1.546157   165A      1.555018  
     166A      1.555019   167A      1.563957   168A      1.618804  
     169A      1.618804   170A      1.659616   171A      1.659616  
     172A      1.663881   173A      1.663881   174A      1.704637  
     175A      1.719635   176A      1.719635   177A      1.801998  
     178A      1.801999   179A      1.803418   180A      1.876503  
     181A      1.887417   182A      1.939974   183A      1.939974  
     184A      1.965761   185A      1.988071   186A      1.990553  
     187A      1.990554   188A      2.009597   189A      2.009598  
     190A      2.028233   191A      2.044087   192A      2.044380  
     193A      2.044542   194A      2.060682   195A      2.060684  
     196A      2.096873   197A      2.105400   198A      2.105413  
     199A      2.117042   200A      2.188394   201A      2.188412  
     202A      2.195057   203A      2.204038   204A      2.218518  
     205A      2.219899   206A      2.219903   207A      2.283895  
     208A      2.283901   209A      2.359070   210A      2.359072  
     211A      2.377758   212A      2.377759   213A      2.405427  
     214A      2.407999   215A      2.408003   216A      2.456646  
     217A      2.497184   218A      2.497184   219A      2.515418  
     220A      2.629890   221A      2.671639   222A      2.681171  
     223A      2.681171   224A      2.683677   225A      2.694364  
     226A      2.694364   227A      2.842782   228A      2.842783  
     229A      2.882396   230A      2.948805   231A      3.016148  
     232A      3.016148   233A      3.035695   234A      3.070703  
     235A      3.070703   236A      3.122168   237A      3.122169  
     238A      3.130938   239A      3.201654   240A      3.201655  
     241A      3.242285   242A      3.252627   243A      3.252627  
     244A      3.343738   245A      3.374499   246A      3.386443  
     247A      3.386444   248A      3.435930   249A      3.442966  
     250A      3.442967   251A      3.458702   252A      3.458702  
     253A      3.462639   254A      3.479404   255A      3.479404  
     256A      3.504323   257A      3.512944   258A      3.512944  
     259A      3.559203   260A      3.559204   261A      3.640112  
     262A      3.640112   263A      3.690672   264A      3.698231  
     265A      3.709814   266A      3.709815   267A      3.712372  
     268A      3.756266   269A      3.756266   270A      3.774435  
     271A      3.782278   272A      3.782280   273A      3.822628  
     274A      3.830735   275A      3.830736   276A      3.850200  
     277A      3.850201   278A      3.934543   279A      3.950876  
     280A      3.956278   281A      4.009230   282A      4.009230  
     283A      4.028068   284A      4.054781   285A      4.071582  
     286A      4.073848   287A      4.073849   288A      4.112952  
     289A      4.146140   290A      4.168034   291A      4.168034  
     292A      4.182696   293A      4.182696   294A      4.252932  
     295A      4.252933   296A      4.264755   297A      4.332832  
     298A      4.332833   299A      4.376272   300A      4.377408  
     301A      4.377808   302A      4.454092   303A      4.454093  
     304A      4.532097   305A      4.546475   306A      4.546942  
     307A      4.574710   308A      4.577751   309A      4.577752  
     310A      4.598267   311A      4.598267   312A      4.598726  
     313A      4.598727   314A      4.653374   315A      4.653374  
     316A      4.706764   317A      4.706765   318A      4.706811  
     319A      4.816375   320A      4.816375   321A      4.915683  
     322A      4.953972   323A      5.035570   324A      5.035570  
     325A      5.041528   326A      5.081593   327A      5.081594  
     328A      5.137232   329A      5.137233   330A      5.143119  
     331A      5.143119   332A      5.149195   333A      5.202726  
     334A      5.247499   335A      5.324586   336A      5.324587  
     337A      5.347713   338A      5.554230   339A      5.554231  
     340A      5.576471   341A      5.576472   342A      5.726931  
     343A      5.726932   344A      5.741479   345A      5.750007  
     346A      5.879204   347A      5.975357   348A      5.975357  
     349A      6.076819   350A      6.121228   351A      6.121228  
     352A      6.217418   353A      6.494651   354A      6.494652  
     355A      6.640532   356A      7.200679   357A     10.209399  
     358A     10.212212   359A     10.212212   360A     10.222265  
     361A     10.234013   362A     10.234015   363A     10.248642  
     364A     10.290110   365A     10.290116   366A     10.413253  
     367A     12.725620   368A     12.725621   369A     12.795619  
     370A     12.799758   371A     12.799759   372A     17.176045  
     373A     24.134420   374A     24.282229   375A     24.282230  
     376A     24.384544   377A     24.384546   378A     25.183458  
     379A     84.219436   380A     84.219439   381A     84.361884  
     382A     88.383122   383A    289.139731  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218037438523

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7029109250464671
    Two-Electron Energy =                 277.3253680426284973
    Total Energy =                       -230.7821803743852342



Properties 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:     0.0004      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0004      Y:     0.0000      Z:     0.0000     Total:     0.0004

  Dipole Moment: [D]
     X:     0.0010      Y:     0.0000      Z:     0.0000     Total:     0.0010


*** tstop() called on g11 at Thu Nov  8 16:23:44 2018
Module time:
	user time   =      66.31 seconds =       1.11 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    3519.43 seconds =      58.66 minutes
	system time =      51.32 seconds =       0.86 minutes
	total time  =       1039 seconds =      17.32 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:23:44 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821803743852342 [Eh]
	 Singles Energy            =      -0.0000000000001241 [Eh]
	 Same-Spin Energy          =      -0.2502473646042480 [Eh]
	 Opposite-Spin Energy      =      -0.8161627264998093 [Eh]
	 Correlation Energy        =      -1.0664100911041814 [Eh]
	 Total Energy              =    -231.8485904654894227 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834157882014160 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9793952717997710 [Eh]
	 SCS Correlation Energy    =      -1.0628110600013112 [Eh]
	 SCS Total Energy          =    -231.8449914343865430 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:23:48 2018
Module time:
	user time   =      15.29 seconds =       0.25 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3534.72 seconds =      58.91 minutes
	system time =      51.86 seconds =       0.86 minutes
	total time  =       1043 seconds =      17.38 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84859046548942)

   ==> 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 g11
*** at Thu Nov  8 16:23:48 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01145  C =      0.01145 [cm^-1]
  Rotational constants: A =   2798.53062  B =    343.26011  C =    343.25999 [MHz]
  Nuclear repulsion =  353.505876504951573

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2027946941E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60710827489523    9.56071e+01   1.40119e-01 
   @DF-RHF iter   1:  -310.95930328669698   -4.06566e+02   5.64391e-02 
   @DF-RHF iter   2:  -121.68456276568399    1.89275e+02   8.34880e-02 DIIS
   @DF-RHF iter   3:  -396.45404905098906   -2.74769e+02   8.86104e-02 DIIS
   @DF-RHF iter   4:  -408.09856569874444   -1.16445e+01   8.73075e-02 DIIS
   @DF-RHF iter   5:  -507.74669804094242   -9.96481e+01   3.84257e-02 DIIS
   @DF-RHF iter   6:  -524.84106941000505   -1.70944e+01   1.43926e-02 DIIS
   @DF-RHF iter   7:  -527.09863378161390   -2.25756e+00   4.59077e-03 DIIS
   @DF-RHF iter   8:  -527.47385675958628   -3.75223e-01   1.35358e-03 DIIS
   @DF-RHF iter   9:  -527.49977462479046   -2.59179e-02   2.86712e-04 DIIS
   @DF-RHF iter  10:  -527.50094630197884   -1.17168e-03   7.44720e-05 DIIS
   @DF-RHF iter  11:  -527.50108217782986   -1.35876e-04   2.84622e-05 DIIS
   @DF-RHF iter  12:  -527.50110134108036   -1.91633e-05   7.01003e-06 DIIS
   @DF-RHF iter  13:  -527.50110325467676   -1.91360e-06   2.60954e-06 DIIS
   @DF-RHF iter  14:  -527.50110350186060   -2.47184e-07   9.81980e-07 DIIS
   @DF-RHF iter  15:  -527.50110354859544   -4.67348e-08   3.02990e-07 DIIS
   @DF-RHF iter  16:  -527.50110355536049   -6.76505e-09   1.36948e-07 DIIS
   @DF-RHF iter  17:  -527.50110355729998   -1.93950e-09   7.06696e-08 DIIS
   @DF-RHF iter  18:  -527.50110355788070   -5.80712e-10   2.69417e-08 DIIS
   @DF-RHF iter  19:  -527.50110355798461   -1.03910e-10   9.92518e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.113750     2A    -11.113212     3A    -11.113212  
       4A    -11.112053     5A    -11.112052     6A    -11.111484  
       7A     -7.455277     8A     -5.303644     9A     -5.303644  
      10A     -5.303230    11A     -1.997816    12A     -1.997816  
      13A     -1.997338    14A     -1.997338    15A     -1.997179  
      16A     -1.011879    17A     -0.880515    18A     -0.880515  
      19A     -0.692637    20A     -0.692637    21A     -0.604491  
      22A     -0.575767    23A     -0.518106    24A     -0.485975  
      25A     -0.458031    26A     -0.458030    27A     -0.367695  
      28A     -0.367686    29A     -0.367686    30A     -0.208363  
      31A     -0.208362    32A     -0.117633    33A     -0.117632  
      34A     -0.116002  

    Virtual:                                                              

      35A      0.175596    36A      0.178406    37A      0.178406  
      38A      0.179538    39A      0.195814    40A      0.195815  
      41A      0.202589    42A      0.202589    43A      0.230504  
      44A      0.239377    45A      0.239378    46A      0.253389  
      47A      0.298089    48A      0.302366    49A      0.302367  
      50A      0.317353    51A      0.341836    52A      0.341836  
      53A      0.354879    54A      0.354879    55A      0.356934  
      56A      0.356935    57A      0.390670    58A      0.391435  
      59A      0.394434    60A      0.394434    61A      0.399105  
      62A      0.402407    63A      0.417928    64A      0.427930  
      65A      0.427931    66A      0.430738    67A      0.430738  
      68A      0.439417    69A      0.439417    70A      0.444007  
      71A      0.444007    72A      0.477267    73A      0.477268  
      74A      0.495590    75A      0.502696    76A      0.515911  
      77A      0.515912    78A      0.518038    79A      0.528188  
      80A      0.532092    81A      0.541960    82A      0.541961  
      83A      0.553153    84A      0.559856    85A      0.559858  
      86A      0.583212    87A      0.594606    88A      0.594607  
      89A      0.598627    90A      0.599841    91A      0.599876  
      92A      0.617467    93A      0.617468    94A      0.633349  
      95A      0.654432    96A      0.654433    97A      0.658211  
      98A      0.659971    99A      0.676450   100A      0.679149  
     101A      0.679150   102A      0.691312   103A      0.691312  
     104A      0.700986   105A      0.700986   106A      0.706950  
     107A      0.706950   108A      0.728671   109A      0.728671  
     110A      0.752361   111A      0.752367   112A      0.762685  
     113A      0.762685   114A      0.764438   115A      0.768987  
     116A      0.778979   117A      0.795789   118A      0.795797  
     119A      0.812488   120A      0.813954   121A      0.873973  
     122A      0.902345   123A      0.902346   124A      0.919728  
     125A      0.924678   126A      0.927232   127A      0.947106  
     128A      0.947106   129A      0.952386   130A      0.952386  
     131A      0.972532   132A      0.972533   133A      0.974397  
     134A      0.974398   135A      0.995229   136A      1.004765  
     137A      1.004765   138A      1.008975   139A      1.025296  
     140A      1.025296   141A      1.034869   142A      1.046051  
     143A      1.046053   144A      1.094570   145A      1.104444  
     146A      1.107180   147A      1.107184   148A      1.161803  
     149A      1.198555   150A      1.203083   151A      1.214137  
     152A      1.214137   153A      1.232254   154A      1.241201  
     155A      1.241204   156A      1.248177   157A      1.248180  
     158A      1.249895   159A      1.354597   160A      1.354600  
     161A      1.355676   162A      1.383431   163A      1.385110  
     164A      1.391913   165A      1.401194   166A      1.406840  
     167A      1.406846   168A      1.456537   169A      1.469296  
     170A      1.469311   171A      1.512586   172A      1.512586  
     173A      1.538164   174A      1.549358   175A      1.549361  
     176A      1.556371   177A      1.556371   178A      1.599170  
     179A      1.599171   180A      1.665803   181A      1.686001  
     182A      1.694804   183A      1.694804   184A      1.757692  
     185A      1.757693   186A      1.780596   187A      1.780597  
     188A      1.794131   189A      1.794132   190A      1.823264  
     191A      1.823266   192A      1.824359   193A      1.853700  
     194A      1.853701   195A      1.932836   196A      1.937738  
     197A      1.972348   198A      1.972350   199A      2.003684  
     200A      2.017871   201A      2.073283   202A      2.073285  
     203A      2.082160   204A      2.082160   205A      2.109557  
     206A      2.109559   207A      2.116054   208A      2.154270  
     209A      2.154273   210A      2.166137   211A      2.219223  
     212A      2.219223   213A      2.223236   214A      2.297521  
     215A      2.317046   216A      2.333362   217A      2.333362  
     218A      2.335155   219A      2.335158   220A      2.341228  
     221A      2.356309   222A      2.356317   223A      2.487027  
     224A      2.487028   225A      2.527086   226A      2.527086  
     227A      2.585150   228A      2.646942   229A      2.703684  
     230A      2.754579   231A      2.808205   232A      2.808205  
     233A      2.812520   234A      2.822446   235A      2.822446  
     236A      2.954783   237A      2.954784   238A      3.005661  
     239A      3.076660   240A      3.141478   241A      3.141478  
     242A      3.163338   243A      3.196575   244A      3.196575  
     245A      3.245894   246A      3.248161   247A      3.248168  
     248A      3.319713   249A      3.319715   250A      3.365787  
     251A      3.375715   252A      3.375715   253A      3.469199  
     254A      3.503105   255A      3.511804   256A      3.511805  
     257A      3.557827   258A      3.566916   259A      3.566917  
     260A      3.578702   261A      3.578703   262A      3.578848  
     263A      3.601717   264A      3.601717   265A      3.629480  
     266A      3.629480   267A      3.631573   268A      3.679763  
     269A      3.679764   270A      3.759782   271A      3.761544  
     272A      3.761544   273A      3.773299   274A      3.789840  
     275A      3.789842   276A      3.813073   277A      3.813081  
     278A      3.819596   279A      3.831025   280A      3.837944  
     281A      3.839489   282A      3.839839   283A      3.839839  
     284A      3.884364   285A      3.884364   286A      3.900892  
     287A      3.959907   288A      3.959910   289A      3.972865  
     290A      3.973324   291A      3.973326   292A      3.992661  
     293A      3.992670   294A      4.061988   295A      4.076570  
     296A      4.084756   297A      4.135947   298A      4.135948  
     299A      4.153218   300A      4.180100   301A      4.196206  
     302A      4.201247   303A      4.201248   304A      4.240960  
     305A      4.274690   306A      4.294196   307A      4.294197  
     308A      4.307958   309A      4.307958   310A      4.378643  
     311A      4.378644   312A      4.395322   313A      4.458301  
     314A      4.458302   315A      4.502355   316A      4.502357  
     317A      4.579345   318A      4.579346   319A      4.654405  
     320A      4.669788   321A      4.669828   322A      4.693807  
     323A      4.703390   324A      4.703390   325A      4.726189  
     326A      4.726189   327A      4.726839   328A      4.726840  
     329A      4.777038   330A      4.777039   331A      4.831427  
     332A      4.832220   333A      4.832221   334A      4.941633  
     335A      4.941634   336A      5.044539   337A      5.057807  
     338A      5.160123   339A      5.160125   340A      5.164981  
     341A      5.171000   342A      5.207289   343A      5.207290  
     344A      5.264607   345A      5.264608   346A      5.270577  
     347A      5.270578   348A      5.277713   349A      5.327453  
     350A      5.371138   351A      5.450348   352A      5.450349  
     353A      5.471996   354A      5.679001   355A      5.679001  
     356A      5.700570   357A      5.700571   358A      5.852312  
     359A      5.852314   360A      5.867148   361A      5.876542  
     362A      6.004847   363A      6.100980   364A      6.100980  
     365A      6.205452   366A      6.246711   367A      6.246711  
     368A      6.344311   369A      6.620677   370A      6.620678  
     371A      6.766852   372A      7.327057   373A     24.261567  
     374A     24.410056   375A     24.410057   376A     24.512529  
     377A     24.512531   378A     25.311347   379A     35.573933  
     380A     35.573936   381A     35.697642   382A     43.891888  
     383A    118.996158  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.50110355798461

   => Energetics <=

    Nuclear Repulsion Energy =            353.5058765049515728
    One-Electron Energy =               -1543.6966012832508568
    Two-Electron Energy =                 662.6896212203146206
    Total Energy =                       -527.5011035579846066



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -155.9024      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   161.7260      Y:     0.1947      Z:     0.3372

  Dipole Moment: [e a0]
     X:     5.8236      Y:     0.0067      Z:     0.0116     Total:     5.8236

  Dipole Moment: [D]
     X:    14.8020      Y:     0.0170      Z:     0.0294     Total:    14.8021


*** tstop() called on g11 at Thu Nov  8 16:24:11 2018
Module time:
	user time   =      80.49 seconds =       1.34 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    3615.24 seconds =      60.25 minutes
	system time =      52.90 seconds =       0.88 minutes
	total time  =       1066 seconds =      17.77 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:24:11 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5011035579846066 [Eh]
	 Singles Energy            =      -0.0000000000062917 [Eh]
	 Same-Spin Energy          =      -0.4714108561207090 [Eh]
	 Opposite-Spin Energy      =      -1.2094888085833349 [Eh]
	 Correlation Energy        =      -1.6808996647103356 [Eh]
	 Total Energy              =    -529.1820032226949024 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1571369520402363 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4513865703000017 [Eh]
	 SCS Correlation Energy    =      -1.6085235223465297 [Eh]
	 SCS Total Energy          =    -529.1096270803311654 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:24:17 2018
Module time:
	user time   =      18.24 seconds =       0.30 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    3633.48 seconds =      60.56 minutes
	system time =      53.56 seconds =       0.89 minutes
	total time  =       1072 seconds =      17.87 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18200322269490)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.188421633084        0.000000000000        0.000000000000
        2     -529.182003222695        4.027613493829        4.027613493829

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.3     4.027613
Molecule: Setting geometry variable R to 3.676955
Molecule: Setting geometry variable A to 67.619865


   ===> 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 g11
*** at Thu Nov  8 16:24:17 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01082  C =      0.01082 [cm^-1]
  Rotational constants: A =   2798.53009  B =    324.51889  C =    324.51879 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2026088261E-07.
  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:   352.78092693909838    3.52781e+02   1.40696e-01 
   @DF-RHF iter   1:   -45.72710621913546   -3.98508e+02   6.35949e-02 
   @DF-RHF iter   2:  -252.85873251055997   -2.07132e+02   4.56806e-02 DIIS
   @DF-RHF iter   3:  -294.28459217959141   -4.14259e+01   1.29780e-02 DIIS
   @DF-RHF iter   4:  -296.68915507776052   -2.40456e+00   1.54946e-03 DIIS
   @DF-RHF iter   5:  -296.73814870307729   -4.89936e-02   7.20246e-04 DIIS
   @DF-RHF iter   6:  -296.74325894146239   -5.11024e-03   1.73528e-04 DIIS
   @DF-RHF iter   7:  -296.74354576501662   -2.86824e-04   4.58018e-05 DIIS
   @DF-RHF iter   8:  -296.74357157415739   -2.58091e-05   1.18165e-05 DIIS
   @DF-RHF iter   9:  -296.74357401660990   -2.44245e-06   8.83073e-07 DIIS
   @DF-RHF iter  10:  -296.74357408503704   -6.84271e-08   2.24834e-07 DIIS
   @DF-RHF iter  11:  -296.74357408897055   -3.93351e-09   3.50555e-08 DIIS
   @DF-RHF iter  12:  -296.74357408909668   -1.26136e-10   1.23516e-08 DIIS
   @DF-RHF iter  13:  -296.74357408910242   -5.74119e-12   3.91755e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464589     2A     -5.312774     3A     -5.312773  
       4A     -5.312773     5A     -2.006674     6A     -2.006674  
       7A     -2.006674     8A     -2.006669     9A     -2.006669  
      10A     -0.607669    11A     -0.126057    12A     -0.126057  
      13A     -0.126024  

    Virtual:                                                              

      14A      0.148821    15A      0.168434    16A      0.168434  
      17A      0.176584    18A      0.187119    19A      0.187119  
      20A      0.198971    21A      0.198971    22A      0.231021  
      23A      0.231453    24A      0.275944    25A      0.287811  
      26A      0.287811    27A      0.316181    28A      0.321619  
      29A      0.321619    30A      0.333906    31A      0.335576  
      32A      0.335582    33A      0.350106    34A      0.350106  
      35A      0.355927    36A      0.355927    37A      0.378029  
      38A      0.378029    39A      0.395785    40A      0.400244  
      41A      0.403967    42A      0.403967    43A      0.411448  
      44A      0.432726    45A      0.436250    46A      0.438436  
      47A      0.438436    48A      0.467123    49A      0.467123  
      50A      0.472609    51A      0.472821    52A      0.472834  
      53A      0.475737    54A      0.491299    55A      0.491300  
      56A      0.532170    57A      0.542553    58A      0.542554  
      59A      0.543447    60A      0.543447    61A      0.546575  
      62A      0.570667    63A      0.586939    64A      0.591884  
      65A      0.591885    66A      0.606934    67A      0.606936  
      68A      0.614355    69A      0.616650    70A      0.616652  
      71A      0.631191    72A      0.646609    73A      0.646609  
      74A      0.654707    75A      0.666064    76A      0.666065  
      77A      0.676146    78A      0.676147    79A      0.679669  
      80A      0.679669    81A      0.710351    82A      0.720208  
      83A      0.720208    84A      0.722259    85A      0.722259  
      86A      0.743739    87A      0.756885    88A      0.757195  
      89A      0.757290    90A      0.770087    91A      0.777523  
      92A      0.777527    93A      0.787486    94A      0.797121  
      95A      0.797127    96A      0.806339    97A      0.831672  
      98A      0.863986    99A      0.867584   100A      0.869720  
     101A      0.869724   102A      0.878518   103A      0.878518  
     104A      0.890260   105A      0.890260   106A      0.902135  
     107A      0.927792   108A      0.927793   109A      0.939809  
     110A      0.939810   111A      0.997253   112A      1.037606  
     113A      1.040457   114A      1.040457   115A      1.084234  
     116A      1.095692   117A      1.105455   118A      1.105456  
     119A      1.200579   120A      1.200579   121A      1.206441  
     122A      1.251048   123A      1.251050   124A      1.279339  
     125A      1.299313   126A      1.299315   127A      1.301603  
     128A      1.308715   129A      1.309468   130A      1.309468  
     131A      1.334689   132A      1.385885   133A      1.398476  
     134A      1.421202   135A      1.421636   136A      1.421649  
     137A      1.456852   138A      1.456852   139A      1.460895  
     140A      1.464126   141A      1.467774   142A      1.467777  
     143A      1.485762   144A      1.485763   145A      1.522190  
     146A      1.536862   147A      1.538848   148A      1.545588  
     149A      1.545588   150A      1.549954   151A      1.549955  
     152A      1.614840   153A      1.614842   154A      1.627550  
     155A      1.637706   156A      1.663580   157A      1.663580  
     158A      1.680294   159A      1.697158   160A      1.697159  
     161A      1.705723   162A      1.705725   163A      1.731736  
     164A      1.731736   165A      1.738518   166A      1.738518  
     167A      1.762849   168A      1.762849   169A      1.833439  
     170A      1.833440   171A      1.853829   172A      1.910822  
     173A      1.910906   174A      1.911675   175A      1.990803  
     176A      2.005148   177A      2.008245   178A      2.008246  
     179A      2.029583   180A      2.029583   181A      2.037489  
     182A      2.037491   183A      2.041255   184A      2.112071  
     185A      2.112073   186A      2.125842   187A      2.176907  
     188A      2.176910   189A      2.200620   190A      2.229344  
     191A      2.232599   192A      2.235899   193A      2.235907  
     194A      2.319958   195A      2.326909   196A      2.326909  
     197A      2.419157   198A      2.419157   199A      2.446241  
     200A      2.461228   201A      2.461229   202A      2.471850  
     203A      2.541525   204A      2.541525   205A      2.665083  
     206A      2.729157   207A      2.729157   208A      2.905587  
     209A      2.935780   210A      2.935780   211A      2.944739  
     212A      2.944740   213A      3.412477   214A      3.473471  
     215A      3.598477   216A      3.612748   217A      3.630791  
     218A      3.674320   219A      3.731698   220A      3.731698  
     221A      3.742608   222A      3.742609   223A      3.744684  
     224A      3.744684   225A      3.752080   226A      3.757137  
     227A      3.766738   228A      3.777680   229A      3.777680  
     230A      3.827303   231A      3.827304   232A      3.876130  
     233A      3.876130   234A      3.876442   235A      3.946632  
     236A      3.946635   237A      4.014380   238A      4.079558  
     239A      4.079558   240A      4.164018   241A      4.164019  
     242A      4.185200   243A      4.197558   244A      4.242883  
     245A      4.242885   246A      4.261450   247A      4.261451  
     248A      4.267961   249A      4.267961   250A      4.280594  
     251A      4.291537   252A      4.291537   253A      4.328874  
     254A      4.333379   255A      4.375374   256A      4.375375  
     257A      4.392626   258A      4.397647   259A      4.398661  
     260A      4.398664   261A      4.421598   262A      4.423495  
     263A      4.423496   264A      4.437455   265A      4.437456  
     266A      4.482060   267A      4.482062   268A      4.504133  
     269A      4.641581   270A      4.669563   271A      4.669564  
     272A      4.695578   273A      4.732264   274A      4.732265  
     275A      4.740333   276A      4.815314   277A      4.815314  
     278A      4.823969   279A      4.823969   280A      4.838252  
     281A      4.843199   282A      4.848303   283A      4.864755  
     284A      4.868273   285A      4.868273   286A      4.880233  
     287A      4.880244   288A      4.886627   289A      4.912682  
     290A      4.912682   291A      4.960438   292A      4.990909  
     293A      4.990910   294A      5.010088   295A      5.010137  
     296A      5.014524   297A      5.033510   298A      5.033510  
     299A      5.043976   300A      5.125247   301A      5.125249  
     302A      5.137518   303A      5.149333   304A      5.159811  
     305A      5.159812   306A      5.175481   307A      5.175482  
     308A      5.212887   309A      5.212888   310A      5.230887  
     311A      5.316167   312A      5.316450   313A      5.317406  
     314A      5.339226   315A      5.339226   316A      5.385904  
     317A      5.461268   318A      5.504343   319A      5.504343  
     320A      5.583437   321A      5.583437   322A      5.635732  
     323A      5.635734   324A      5.678491   325A      5.678491  
     326A      5.698348   327A      5.778427   328A      5.878326  
     329A      5.941131   330A      6.031601   331A      6.031602  
     332A      6.044682   333A      6.044683   334A      6.068097  
     335A      6.157546   336A      6.157548   337A      6.171243  
     338A      6.260176   339A      6.260176   340A      6.282177  
     341A      6.406242   342A      6.503734   343A      6.503734  
     344A      6.522508   345A      6.546833   346A      6.638908  
     347A      6.638908   348A      7.202336   349A      7.202337  
     350A      7.250921   351A      7.250922   352A      7.276920  
     353A      7.283832   354A      7.447071   355A      7.447072  
     356A      7.711304   357A      7.846393   358A      7.855447  
     359A      7.855451   360A      7.924894   361A      8.063090  
     362A      8.063091   363A      8.159720   364A      8.159723  
     365A      8.525044   366A      8.561044   367A     10.954711  
     368A     11.122622   369A     11.122624   370A     11.135352  
     371A     11.135352   372A     11.753328   373A     35.552720  
     374A     35.552722   375A     35.662724   376A     43.863321  
     377A     66.804817   378A     66.967360   379A     66.967361  
     380A     67.083271   381A     67.083273   382A     67.929111  
     383A    118.981576  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357408910242

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429947643243850
    Two-Electron Energy =                 227.8994206752219611
    Total Energy =                       -296.7435740891024238



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -160.6267      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   167.0532      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     6.4265      Y:     0.0075      Z:     0.0130     Total:     6.4265

  Dipole Moment: [D]
     X:    16.3346      Y:     0.0191      Z:     0.0331     Total:    16.3346


*** tstop() called on g11 at Thu Nov  8 16:24:36 2018
Module time:
	user time   =      63.01 seconds =       1.05 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    3697.17 seconds =      61.62 minutes
	system time =      54.15 seconds =       0.90 minutes
	total time  =       1091 seconds =      18.18 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:24:36 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435740891024238 [Eh]
	 Singles Energy            =      -0.0000000000000698 [Eh]
	 Same-Spin Energy          =      -0.2125995038066772 [Eh]
	 Opposite-Spin Energy      =      -0.3830767411883109 [Eh]
	 Correlation Energy        =      -0.5956762449950580 [Eh]
	 Total Energy              =    -297.3392503340974713 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708665012688924 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4596920894259731 [Eh]
	 SCS Correlation Energy    =      -0.5305585906949353 [Eh]
	 SCS Total Energy          =    -297.2741326797973329 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:24:40 2018
Module time:
	user time   =      13.04 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3710.21 seconds =      61.84 minutes
	system time =      54.60 seconds =       0.91 minutes
	total time  =       1095 seconds =      18.25 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33925033409747)

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


*** tstart() called on g11
*** at Thu Nov  8 16:24:40 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01082  C =      0.01082 [cm^-1]
  Rotational constants: A =   2798.53009  B =    324.51889  C =    324.51879 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2026088261E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25054861608004   -2.35251e+02   2.56986e-02 
   @DF-RHF iter   1:  -230.69412804987621    4.55642e+00   1.70805e-03 
   @DF-RHF iter   2:  -230.77530807609554   -8.11800e-02   4.69413e-04 DIIS
   @DF-RHF iter   3:  -230.78121628599126   -5.90821e-03   1.67777e-04 DIIS
   @DF-RHF iter   4:  -230.78208371628077   -8.67430e-04   5.16980e-05 DIIS
   @DF-RHF iter   5:  -230.78217364734621   -8.99311e-05   1.20741e-05 DIIS
   @DF-RHF iter   6:  -230.78218336777297   -9.72043e-06   3.36624e-06 DIIS
   @DF-RHF iter   7:  -230.78218416236533   -7.94592e-07   6.14451e-07 DIIS
   @DF-RHF iter   8:  -230.78218418793054   -2.55652e-08   1.36626e-07 DIIS
   @DF-RHF iter   9:  -230.78218418880880   -8.78259e-10   5.51343e-08 DIIS
   @DF-RHF iter  10:  -230.78218418890711   -9.83107e-11   6.42222e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241730     2A    -11.241194     3A    -11.241194  
       4A    -11.240034     5A    -11.240034     6A    -11.239464  
       7A     -1.141566     8A     -1.009164     9A     -1.009163  
      10A     -0.819915    11A     -0.819915    12A     -0.702551  
      13A     -0.642933    14A     -0.614217    15A     -0.584485  
      16A     -0.584485    17A     -0.497097    18A     -0.493707  
      19A     -0.493707    20A     -0.334819    21A     -0.334819  

    Virtual:                                                              

      22A      0.043172    23A      0.054355    24A      0.054355  
      25A      0.073584    26A      0.098760    27A      0.098760  
      28A      0.106309    29A      0.106309    30A      0.112389  
      31A      0.112389    32A      0.114192    33A      0.136040  
      34A      0.155073    35A      0.191855    36A      0.191855  
      37A      0.196979    38A      0.210816    39A      0.210816  
      40A      0.212407    41A      0.216806    42A      0.216809  
      43A      0.239977    44A      0.239978    45A      0.244789  
      46A      0.244789    47A      0.255622    48A      0.276274  
      49A      0.278381    50A      0.288821    51A      0.288821  
      52A      0.296384    53A      0.310565    54A      0.321578  
      55A      0.321578    56A      0.326041    57A      0.326041  
      58A      0.337965    59A      0.337965    60A      0.347082  
      61A      0.347082    62A      0.358691    63A      0.358692  
      64A      0.388957    65A      0.395357    66A      0.399816  
      67A      0.409854    68A      0.410265    69A      0.425306  
      70A      0.425306    71A      0.433980    72A      0.438150  
      73A      0.441345    74A      0.441346    75A      0.465290  
      76A      0.465290    77A      0.474360    78A      0.483962  
      79A      0.483962    80A      0.499948    81A      0.499948  
      82A      0.506814    83A      0.506814    84A      0.520462  
      85A      0.527138    86A      0.539943    87A      0.566914  
      88A      0.566914    89A      0.571117    90A      0.571118  
      91A      0.586385    92A      0.586385    93A      0.591220  
      94A      0.607566    95A      0.607566    96A      0.621556  
      97A      0.621556    98A      0.632420    99A      0.633333  
     100A      0.633333   101A      0.651666   102A      0.663335  
     103A      0.663335   104A      0.670849   105A      0.676871  
     106A      0.696498   107A      0.733496   108A      0.733498  
     109A      0.750858   110A      0.750861   111A      0.788032  
     112A      0.788034   113A      0.797062   114A      0.800894  
     115A      0.807155   116A      0.807684   117A      0.828696  
     118A      0.828696   119A      0.829171   120A      0.843381  
     121A      0.843382   122A      0.863454   123A      0.863454  
     124A      0.882738   125A      0.882738   126A      0.888405  
     127A      0.899606   128A      0.904607   129A      0.904610  
     130A      0.908119   131A      0.908119   132A      0.910850  
     133A      0.925868   134A      0.925869   135A      0.965838  
     136A      1.001038   137A      1.001043   138A      1.002201  
     139A      1.077515   140A      1.082885   141A      1.090743  
     142A      1.090743   143A      1.107666   144A      1.123826  
     145A      1.124612   146A      1.124614   147A      1.134596  
     148A      1.134596   149A      1.236807   150A      1.254590  
     151A      1.254591   152A      1.260029   153A      1.271983  
     154A      1.280285   155A      1.374863   156A      1.387477  
     157A      1.387477   158A      1.416613   159A      1.416613  
     160A      1.417627   161A      1.417630   162A      1.437784  
     163A      1.437784   164A      1.541770   165A      1.551390  
     166A      1.551391   167A      1.563990   168A      1.618594  
     169A      1.618595   170A      1.659524   171A      1.659525  
     172A      1.663381   173A      1.663381   174A      1.704635  
     175A      1.720555   176A      1.720555   177A      1.801574  
     178A      1.801575   179A      1.804421   180A      1.876501  
     181A      1.888227   182A      1.944208   183A      1.944208  
     184A      1.949433   185A      1.986104   186A      1.990163  
     187A      1.990164   188A      2.001232   189A      2.001233  
     190A      2.025739   191A      2.033171   192A      2.033594  
     193A      2.033762   194A      2.050533   195A      2.050535  
     196A      2.098347   197A      2.098669   198A      2.098789  
     199A      2.113735   200A      2.181925   201A      2.182071  
     202A      2.184538   203A      2.193881   204A      2.210007  
     205A      2.210010   206A      2.218514   207A      2.261968  
     208A      2.261974   209A      2.357600   210A      2.357601  
     211A      2.371980   212A      2.371981   213A      2.393795  
     214A      2.403618   215A      2.403619   216A      2.456011  
     217A      2.479654   218A      2.479654   219A      2.515227  
     220A      2.629775   221A      2.631579   222A      2.679774  
     223A      2.679774   224A      2.683594   225A      2.694213  
     226A      2.694214   227A      2.833862   228A      2.833862  
     229A      2.879453   230A      2.948718   231A      3.014217  
     232A      3.014217   233A      3.030790   234A      3.070065  
     235A      3.070065   236A      3.119050   237A      3.120625  
     238A      3.120637   239A      3.196910   240A      3.196910  
     241A      3.237420   242A      3.252068   243A      3.252068  
     244A      3.343704   245A      3.374263   246A      3.383643  
     247A      3.383643   248A      3.436383   249A      3.441430  
     250A      3.441430   251A      3.456993   252A      3.456994  
     253A      3.461266   254A      3.478916   255A      3.478916  
     256A      3.504339   257A      3.509617   258A      3.509617  
     259A      3.557792   260A      3.557793   261A      3.639592  
     262A      3.639593   263A      3.690668   264A      3.697473  
     265A      3.709275   266A      3.709275   267A      3.712370  
     268A      3.755613   269A      3.755613   270A      3.773733  
     271A      3.773734   272A      3.774300   273A      3.813944  
     274A      3.827407   275A      3.827408   276A      3.848544  
     277A      3.848545   278A      3.934541   279A      3.950855  
     280A      3.956084   281A      4.008918   282A      4.008918  
     283A      4.028064   284A      4.054779   285A      4.070554  
     286A      4.073201   287A      4.073202   288A      4.112778  
     289A      4.146135   290A      4.167626   291A      4.167626  
     292A      4.182162   293A      4.182163   294A      4.252595  
     295A      4.252596   296A      4.266966   297A      4.332027  
     298A      4.332027   299A      4.352576   300A      4.374510  
     301A      4.374523   302A      4.453822   303A      4.453823  
     304A      4.532092   305A      4.546472   306A      4.546932  
     307A      4.570774   308A      4.577612   309A      4.577612  
     310A      4.598202   311A      4.598202   312A      4.598640  
     313A      4.598641   314A      4.652497   315A      4.652497  
     316A      4.704828   317A      4.704829   318A      4.706701  
     319A      4.816197   320A      4.816197   321A      4.915682  
     322A      4.951212   323A      5.035574   324A      5.035574  
     325A      5.041473   326A      5.080611   327A      5.080612  
     328A      5.136926   329A      5.136927   330A      5.142561  
     331A      5.142561   332A      5.149189   333A      5.202713  
     334A      5.246861   335A      5.324128   336A      5.324130  
     337A      5.347709   338A      5.554096   339A      5.554097  
     340A      5.576363   341A      5.576364   342A      5.725231  
     343A      5.725232   344A      5.739802   345A      5.749997  
     346A      5.879023   347A      5.975073   348A      5.975073  
     349A      6.076814   350A      6.120944   351A      6.120944  
     352A      6.217408   353A      6.494597   354A      6.494597  
     355A      6.640075   356A      7.200673   357A     10.205532  
     358A     10.205533   359A     10.208203   360A     10.219128  
     361A     10.227736   362A     10.227737   363A     10.243234  
     364A     10.268776   365A     10.268780   366A     10.374830  
     367A     12.720435   368A     12.720436   369A     12.789176  
     370A     12.791820   371A     12.791822   372A     17.155458  
     373A     24.123796   374A     24.280810   375A     24.280811  
     376A     24.384233   377A     24.384235   378A     25.183485  
     379A     84.204548   380A     84.204550   381A     84.331674  
     382A     88.357878   383A    289.121718  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218418890711

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7027055955888954
    Two-Electron Energy =                 277.3251588986490788
    Total Energy =                       -230.7821841889070811



Properties 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:     0.0007      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0007      Y:     0.0000      Z:     0.0000     Total:     0.0007

  Dipole Moment: [D]
     X:     0.0018      Y:     0.0000      Z:     0.0000     Total:     0.0018


*** tstop() called on g11 at Thu Nov  8 16:24:58 2018
Module time:
	user time   =      59.92 seconds =       1.00 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    3770.16 seconds =      62.84 minutes
	system time =      55.18 seconds =       0.92 minutes
	total time  =       1113 seconds =      18.55 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:24:58 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821841889071095 [Eh]
	 Singles Energy            =      -0.0000000000001283 [Eh]
	 Same-Spin Energy          =      -0.2502299201685651 [Eh]
	 Opposite-Spin Energy      =      -0.8160970262480119 [Eh]
	 Correlation Energy        =      -1.0663269464167053 [Eh]
	 Total Energy              =    -231.8485111353238040 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834099733895217 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9793164314976143 [Eh]
	 SCS Correlation Energy    =      -1.0627264048872642 [Eh]
	 SCS Total Energy          =    -231.8449105937943671 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:25:02 2018
Module time:
	user time   =      14.81 seconds =       0.25 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3784.97 seconds =      63.08 minutes
	system time =      55.72 seconds =       0.93 minutes
	total time  =       1117 seconds =      18.62 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84851113532380)

   ==> 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 g11
*** at Thu Nov  8 16:25:02 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01082  C =      0.01082 [cm^-1]
  Rotational constants: A =   2798.53009  B =    324.51889  C =    324.51879 [MHz]
  Nuclear repulsion =  349.816769248613014

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2026088261E-07.
  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:    95.61808771524807    9.56181e+01   1.39387e-01 
   @DF-RHF iter   1:  -310.72240998452298   -4.06340e+02   5.62919e-02 
   @DF-RHF iter   2:  -118.88101380881557    1.91841e+02   8.31406e-02 DIIS
   @DF-RHF iter   3:  -396.14646356304416   -2.77265e+02   8.84397e-02 DIIS
   @DF-RHF iter   4:  -407.49567231829468   -1.13492e+01   8.71048e-02 DIIS
   @DF-RHF iter   5:  -517.74845649417944   -1.10253e+02   2.86689e-02 DIIS
   @DF-RHF iter   6:  -505.71368812782282    1.20348e+01   2.80200e-02 DIIS
   @DF-RHF iter   7:  -525.95209166175550   -2.02384e+01   1.06288e-02 DIIS
   @DF-RHF iter   8:  -527.47758908695005   -1.52550e+00   1.55806e-03 DIIS
   @DF-RHF iter   9:  -527.50223388940640   -2.46448e-02   4.28848e-04 DIIS
   @DF-RHF iter  10:  -527.50503965427970   -2.80576e-03   1.04085e-04 DIIS
   @DF-RHF iter  11:  -527.50528420597561   -2.44552e-04   4.21180e-05 DIIS
   @DF-RHF iter  12:  -527.50532068905295   -3.64831e-05   1.05032e-05 DIIS
   @DF-RHF iter  13:  -527.50532368830500   -2.99925e-06   2.96151e-06 DIIS
   @DF-RHF iter  14:  -527.50532413739711   -4.49092e-07   9.98231e-07 DIIS
   @DF-RHF iter  15:  -527.50532418585613   -4.84590e-08   3.22751e-07 DIIS
   @DF-RHF iter  16:  -527.50532419069680   -4.84067e-09   1.07874e-07 DIIS
   @DF-RHF iter  17:  -527.50532419135743   -6.60634e-10   2.75583e-08 DIIS
   @DF-RHF iter  18:  -527.50532419141450   -5.70708e-11   6.41391e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.115713     2A    -11.115176     3A    -11.115175  
       4A    -11.114016     5A    -11.114015     6A    -11.113447  
       7A     -7.456423     8A     -5.304781     9A     -5.304781  
      10A     -5.304378    11A     -1.998925    12A     -1.998925  
      13A     -1.998464    14A     -1.998464    15A     -1.998312  
      16A     -1.013707    17A     -0.882365    18A     -0.882365  
      19A     -0.694470    20A     -0.694470    21A     -0.604480  
      22A     -0.577585    23A     -0.519851    24A     -0.487880  
      25A     -0.459836    26A     -0.459836    27A     -0.369496  
      28A     -0.369496    29A     -0.369147    30A     -0.209165  
      31A     -0.209164    32A     -0.119046    33A     -0.119045  
      34A     -0.117728  

    Virtual:                                                              

      35A      0.175770    36A      0.178503    37A      0.178503  
      38A      0.179083    39A      0.195007    40A      0.195007  
      41A      0.201925    42A      0.201925    43A      0.229807  
      44A      0.238010    45A      0.238010    46A      0.252978  
      47A      0.295964    48A      0.301245    49A      0.301246  
      50A      0.316275    51A      0.341013    52A      0.341013  
      53A      0.352180    54A      0.352180    55A      0.355586  
      56A      0.355587    57A      0.386572    58A      0.390195  
      59A      0.393661    60A      0.393661    61A      0.398293  
      62A      0.403168    63A      0.416503    64A      0.425886  
      65A      0.425887    66A      0.429437    67A      0.429437  
      68A      0.439157    69A      0.439157    70A      0.443361  
      71A      0.443361    72A      0.474430    73A      0.474430  
      74A      0.494598    75A      0.500045    76A      0.515336  
      77A      0.515336    78A      0.516792    79A      0.526801  
      80A      0.531193    81A      0.540104    82A      0.540104  
      83A      0.552051    84A      0.557765    85A      0.557767  
      86A      0.583252    87A      0.590759    88A      0.593896  
      89A      0.593897    90A      0.596750    91A      0.596757  
      92A      0.617152    93A      0.617153    94A      0.632334  
      95A      0.651026    96A      0.651027    97A      0.652463  
      98A      0.658950    99A      0.677890   100A      0.677890  
     101A      0.677981   102A      0.688407   103A      0.688407  
     104A      0.700941   105A      0.700941   106A      0.705296  
     107A      0.705296   108A      0.728561   109A      0.728562  
     110A      0.746832   111A      0.746838   112A      0.762699  
     113A      0.762700   114A      0.764200   115A      0.770676  
     116A      0.777895   117A      0.790341   118A      0.790349  
     119A      0.803526   120A      0.812882   121A      0.870324  
     122A      0.897951   123A      0.897952   124A      0.918268  
     125A      0.923347   126A      0.925902   127A      0.940975  
     128A      0.940975   129A      0.951133   130A      0.951133  
     131A      0.968575   132A      0.968575   133A      0.971501  
     134A      0.971502   135A      0.986073   136A      1.003348  
     137A      1.003348   138A      1.007818   139A      1.024241  
     140A      1.024241   141A      1.033325   142A      1.045126  
     143A      1.045127   144A      1.092863   145A      1.104472  
     146A      1.104485   147A      1.105353   148A      1.140726  
     149A      1.198574   150A      1.201498   151A      1.212275  
     152A      1.212275   153A      1.231978   154A      1.239766  
     155A      1.239768   156A      1.248472   157A      1.250178  
     158A      1.250179   159A      1.344452   160A      1.352963  
     161A      1.352965   162A      1.373594   163A      1.390003  
     164A      1.391669   165A      1.398382   166A      1.400915  
     167A      1.400920   168A      1.444548   169A      1.458895  
     170A      1.458907   171A      1.510967   172A      1.510967  
     173A      1.527550   174A      1.545745   175A      1.545746  
     176A      1.554831   177A      1.554832   178A      1.587420  
     179A      1.587422   180A      1.660952   181A      1.684331  
     182A      1.688796   183A      1.688796   184A      1.753914  
     185A      1.753914   186A      1.775495   187A      1.775496  
     188A      1.790126   189A      1.790126   190A      1.811745  
     191A      1.811747   192A      1.822853   193A      1.849365  
     194A      1.849366   195A      1.917267   196A      1.930687  
     197A      1.960176   198A      1.960177   199A      2.001928  
     200A      2.015853   201A      2.068155   202A      2.068157  
     203A      2.079195   204A      2.079196   205A      2.094272  
     206A      2.102966   207A      2.102967   208A      2.145221  
     209A      2.145222   210A      2.160832   211A      2.215771  
     212A      2.215771   213A      2.221917   214A      2.289532  
     215A      2.315276   216A      2.328180   217A      2.328180  
     218A      2.330036   219A      2.330041   220A      2.339564  
     221A      2.341500   222A      2.341507   223A      2.485110  
     224A      2.485111   225A      2.523976   226A      2.523976  
     227A      2.583108   228A      2.645107   229A      2.670519  
     230A      2.752896   231A      2.805833   232A      2.805833  
     233A      2.810601   234A      2.820564   235A      2.820564  
     236A      2.948927   237A      2.948928   238A      3.002048  
     239A      3.074767   240A      3.138365   241A      3.138365  
     242A      3.156779   243A      3.194088   244A      3.194088  
     245A      3.235187   246A      3.245070   247A      3.245072  
     248A      3.315159   249A      3.315160   250A      3.359094  
     251A      3.373825   252A      3.373825   253A      3.467420  
     254A      3.501162   255A      3.509218   256A      3.509218  
     257A      3.554072   258A      3.564617   259A      3.564618  
     260A      3.575603   261A      3.575604   262A      3.577748  
     263A      3.599819   264A      3.599819   265A      3.627725  
     266A      3.627725   267A      3.629793   268A      3.677980  
     269A      3.677981   270A      3.758181   271A      3.759689  
     272A      3.759690   273A      3.772223   274A      3.780515  
     275A      3.780517   276A      3.802804   277A      3.802809  
     278A      3.817746   279A      3.824012   280A      3.831415  
     281A      3.836782   282A      3.836782   283A      3.837657  
     284A      3.882184   285A      3.882184   286A      3.898591  
     287A      3.950207   288A      3.950220   289A      3.955905  
     290A      3.963561   291A      3.963562   292A      3.978042  
     293A      3.978046   294A      4.060154   295A      4.074787  
     296A      4.082629   297A      4.133857   298A      4.133857  
     299A      4.151448   300A      4.178389   301A      4.193764  
     302A      4.198391   303A      4.198392   304A      4.238876  
     305A      4.272856   306A      4.291987   307A      4.291988  
     308A      4.305709   309A      4.305709   310A      4.376459  
     311A      4.376460   312A      4.391789   313A      4.455682  
     314A      4.455682   315A      4.497530   316A      4.497531  
     317A      4.577345   318A      4.577346   319A      4.652753  
     320A      4.668136   321A      4.668159   322A      4.686837  
     323A      4.701453   324A      4.701453   325A      4.724311  
     326A      4.724311   327A      4.724942   328A      4.724943  
     329A      4.774368   330A      4.774369   331A      4.828240  
     332A      4.828241   333A      4.829581   334A      4.939699  
     335A      4.939699   336A      5.042711   337A      5.054574  
     338A      5.146301   339A      5.158392   340A      5.158394  
     341A      5.163263   342A      5.204476   343A      5.204477  
     344A      5.262490   345A      5.262490   346A      5.268171  
     347A      5.268172   348A      5.275825   349A      5.325689  
     350A      5.368976   351A      5.448122   352A      5.448123  
     353A      5.470270   354A      5.677073   355A      5.677073  
     356A      5.698747   357A      5.698748   358A      5.848824  
     359A      5.848825   360A      5.863304   361A      5.874746  
     362A      6.002884   363A      6.098889   364A      6.098890  
     365A      6.203576   366A      6.244650   367A      6.244650  
     368A      6.342493   369A      6.618806   370A      6.618807  
     371A      6.764627   372A      7.325236   373A     24.249110  
     374A     24.406742   375A     24.406743   376A     24.510278  
     377A     24.510280   378A     25.309432   379A     35.560771  
     380A     35.560773   381A     35.670791   382A     43.871179  
     383A    118.989964  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.50532419141450

   => Energetics <=

    Nuclear Repulsion Energy =            349.8167692486130136
    One-Electron Energy =               -1536.2239272776118924
    Two-Electron Energy =                 658.9018338375842632
    Total Energy =                       -527.5053241914145019



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -160.6267      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   166.6270      Y:     0.1947      Z:     0.3372

  Dipole Moment: [e a0]
     X:     6.0003      Y:     0.0067      Z:     0.0116     Total:     6.0003

  Dipole Moment: [D]
     X:    15.2512      Y:     0.0170      Z:     0.0294     Total:    15.2512


*** tstop() called on g11 at Thu Nov  8 16:25:25 2018
Module time:
	user time   =      78.47 seconds =       1.31 minutes
	system time =       0.96 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    3863.47 seconds =      64.39 minutes
	system time =      56.69 seconds =       0.94 minutes
	total time  =       1140 seconds =      19.00 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:25:25 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5053241914145019 [Eh]
	 Singles Energy            =      -0.0000000000001968 [Eh]
	 Same-Spin Energy          =      -0.4702575450071110 [Eh]
	 Opposite-Spin Energy      =      -1.2078710303781306 [Eh]
	 Correlation Energy        =      -1.6781285753854382 [Eh]
	 Total Energy              =    -529.1834527667999737 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1567525150023703 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4494452364537567 [Eh]
	 SCS Correlation Energy    =      -1.6061977514563237 [Eh]
	 SCS Total Energy          =    -529.1115219428708087 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:25:30 2018
Module time:
	user time   =      18.25 seconds =       0.30 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3881.72 seconds =      64.70 minutes
	system time =      57.36 seconds =       0.96 minutes
	total time  =       1145 seconds =      19.08 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18345276679997)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.187761469421        0.000000000000        0.000000000000
        2     -529.183452766800        2.703751827542        2.703751827542

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.4     2.703752
Molecule: Setting geometry variable R to 3.769615
Molecule: Setting geometry variable A to 68.198591


   ===> 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 g11
*** at Thu Nov  8 16:25:31 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01025  C =      0.01025 [cm^-1]
  Rotational constants: A =   2798.52960  B =    307.24336  C =    307.24328 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2012259613E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76924610312437    3.52769e+02   1.39993e-01 
   @DF-RHF iter   1:   -44.35336269173285   -3.97123e+02   6.17506e-02 
   @DF-RHF iter   2:  -252.82813838462528   -2.08475e+02   4.56802e-02 DIIS
   @DF-RHF iter   3:  -293.88622623914534   -4.10581e+01   1.41598e-02 DIIS
   @DF-RHF iter   4:  -296.65029723607006   -2.76407e+00   1.83159e-03 DIIS
   @DF-RHF iter   5:  -296.73719366841982   -8.68964e-02   7.95747e-04 DIIS
   @DF-RHF iter   6:  -296.74321840956213   -6.02474e-03   1.92098e-04 DIIS
   @DF-RHF iter   7:  -296.74355085886094   -3.32449e-04   4.42872e-05 DIIS
   @DF-RHF iter   8:  -296.74357182253863   -2.09637e-05   1.24157e-05 DIIS
   @DF-RHF iter   9:  -296.74357408092180   -2.25838e-06   7.51498e-07 DIIS
   @DF-RHF iter  10:  -296.74357413332785   -5.24061e-08   2.41920e-07 DIIS
   @DF-RHF iter  11:  -296.74357413787544   -4.54759e-09   3.00544e-08 DIIS
   @DF-RHF iter  12:  -296.74357413796741   -9.19727e-11   7.92320e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464584     2A     -5.312769     3A     -5.312769  
       4A     -5.312769     5A     -2.006670     6A     -2.006670  
       7A     -2.006670     8A     -2.006665     9A     -2.006665  
      10A     -0.607668    11A     -0.126058    12A     -0.126058  
      13A     -0.126023  

    Virtual:                                                              

      14A      0.147298    15A      0.167236    16A      0.167236  
      17A      0.177534    18A      0.187307    19A      0.187307  
      20A      0.198109    21A      0.198109    22A      0.230167  
      23A      0.230794    24A      0.272844    25A      0.286501  
      26A      0.286501    27A      0.313630    28A      0.319582  
      29A      0.319582    30A      0.332536    31A      0.335274  
      32A      0.335277    33A      0.349162    34A      0.349162  
      35A      0.353511    36A      0.353511    37A      0.376712  
      38A      0.376712    39A      0.393133    40A      0.399225  
      41A      0.401718    42A      0.401718    43A      0.411263  
      44A      0.431490    45A      0.434082    46A      0.437602  
      47A      0.437603    48A      0.466208    49A      0.466208  
      50A      0.467831    51A      0.469438    52A      0.469444  
      53A      0.474369    54A      0.489556    55A      0.489556  
      56A      0.530722    57A      0.541269    58A      0.541269  
      59A      0.541841    60A      0.541842    61A      0.545474  
      62A      0.568852    63A      0.583390    64A      0.590126  
      65A      0.590126    66A      0.602181    67A      0.602182  
      68A      0.613340    69A      0.616330    70A      0.616331  
      71A      0.630260    72A      0.645002    73A      0.645002  
      74A      0.653660    75A      0.665049    76A      0.665049  
      77A      0.675000    78A      0.675000    79A      0.677083  
      80A      0.677083    81A      0.708730    82A      0.718277  
      83A      0.718278    84A      0.720817    85A      0.720817  
      86A      0.743150    87A      0.751546    88A      0.755115  
      89A      0.755124    90A      0.764553    91A      0.771203  
      92A      0.771210    93A      0.786359    94A      0.790977  
      95A      0.790983    96A      0.806194    97A      0.830168  
      98A      0.862854    99A      0.865453   100A      0.866513  
     101A      0.866521   102A      0.875054   103A      0.875054  
     104A      0.887218   105A      0.887218   106A      0.900003  
     107A      0.926637   108A      0.926637   109A      0.937988  
     110A      0.937989   111A      0.988149   112A      1.027720  
     113A      1.038676   114A      1.038676   115A      1.079820  
     116A      1.093935   117A      1.105173   118A      1.105174  
     119A      1.198976   120A      1.198976   121A      1.205221  
     122A      1.239993   123A      1.239996   124A      1.267895  
     125A      1.298025   126A      1.300384   127A      1.300385  
     128A      1.306108   129A      1.308103   130A      1.308104  
     131A      1.335718   132A      1.377216   133A      1.394536  
     134A      1.418977   135A      1.420725   136A      1.420729  
     137A      1.446555   138A      1.446558   139A      1.448727  
     140A      1.457682   141A      1.459753   142A      1.459755  
     143A      1.482833   144A      1.482834   145A      1.519678  
     146A      1.531407   147A      1.535451   148A      1.541025  
     149A      1.541025   150A      1.544308   151A      1.544308  
     152A      1.605853   153A      1.605854   154A      1.613530  
     155A      1.635317   156A      1.661059   157A      1.661059  
     158A      1.677249   159A      1.693414   160A      1.693415  
     161A      1.702036   162A      1.702037   163A      1.729400  
     164A      1.729400   165A      1.735225   166A      1.735225  
     167A      1.759158   168A      1.759159   169A      1.822896  
     170A      1.822898   171A      1.851666   172A      1.891167  
     173A      1.891177   174A      1.907741   175A      1.987970  
     176A      1.998182   177A      2.003018   178A      2.003019  
     179A      2.013295   180A      2.027158   181A      2.027158  
     182A      2.031431   183A      2.031432   184A      2.104961  
     185A      2.104962   186A      2.122922   187A      2.167518  
     188A      2.167521   189A      2.198254   190A      2.207808  
     191A      2.225998   192A      2.226004   193A      2.229901  
     194A      2.317267   195A      2.323747   196A      2.323747  
     197A      2.415708   198A      2.415709   199A      2.443674  
     200A      2.456641   201A      2.456642   202A      2.468515  
     203A      2.536902   204A      2.536903   205A      2.655670  
     206A      2.726238   207A      2.726238   208A      2.902964  
     209A      2.932781   210A      2.932781   211A      2.941574  
     212A      2.941575   213A      3.409569   214A      3.470262  
     215A      3.594805   216A      3.609771   217A      3.627893  
     218A      3.670098   219A      3.726743   220A      3.726743  
     221A      3.739325   222A      3.739326   223A      3.742668  
     224A      3.742668   225A      3.751189   226A      3.751516  
     227A      3.764213   228A      3.773649   229A      3.773650  
     230A      3.820166   231A      3.820166   232A      3.852663  
     233A      3.871685   234A      3.871686   235A      3.933597  
     236A      3.933599   237A      4.011045   238A      4.075052  
     239A      4.075053   240A      4.160043   241A      4.160044  
     242A      4.182572   243A      4.185085   244A      4.233852  
     245A      4.233853   246A      4.257472   247A      4.257472  
     248A      4.264049   249A      4.264050   250A      4.277616  
     251A      4.288496   252A      4.288496   253A      4.325303  
     254A      4.330777   255A      4.372142   256A      4.372143  
     257A      4.389807   258A      4.394286   259A      4.394344  
     260A      4.394371   261A      4.415301   262A      4.415302  
     263A      4.419194   264A      4.434563   265A      4.434563  
     266A      4.474759   267A      4.474761   268A      4.497950  
     269A      4.638901   270A      4.665324   271A      4.665324  
     272A      4.692725   273A      4.729648   274A      4.729649  
     275A      4.733989   276A      4.811954   277A      4.811954  
     278A      4.820454   279A      4.820454   280A      4.835804  
     281A      4.840190   282A      4.845122   283A      4.862116  
     284A      4.864708   285A      4.864708   286A      4.865596  
     287A      4.865604   288A      4.875524   289A      4.909919  
     290A      4.909919   291A      4.957937   292A      4.988211  
     293A      4.988212   294A      5.004118   295A      5.005693  
     296A      5.005771   297A      5.029925   298A      5.029925  
     299A      5.041799   300A      5.122248   301A      5.122249  
     302A      5.135297   303A      5.145880   304A      5.156153  
     305A      5.156155   306A      5.172672   307A      5.172673  
     308A      5.208351   309A      5.208352   310A      5.228041  
     311A      5.276129   312A      5.302493   313A      5.302505  
     314A      5.336520   315A      5.336520   316A      5.382634  
     317A      5.458217   318A      5.500010   319A      5.500011  
     320A      5.578941   321A      5.578941   322A      5.632720  
     323A      5.632721   324A      5.675153   325A      5.675153  
     326A      5.690407   327A      5.775588   328A      5.875129  
     329A      5.938376   330A      6.028442   331A      6.028443  
     332A      6.041177   333A      6.041177   334A      6.065167  
     335A      6.154627   336A      6.154629   337A      6.167868  
     338A      6.257240   339A      6.257240   340A      6.279069  
     341A      6.402656   342A      6.498951   343A      6.498952  
     344A      6.519241   345A      6.543871   346A      6.635890  
     347A      6.635891   348A      7.199229   349A      7.199230  
     350A      7.245938   351A      7.245939   352A      7.273611  
     353A      7.280885   354A      7.442038   355A      7.442039  
     356A      7.708072   357A      7.841859   358A      7.852321  
     359A      7.852325   360A      7.921678   361A      8.059605  
     362A      8.059605   363A      8.156481   364A      8.156484  
     365A      8.521805   366A      8.558044   367A     10.946296  
     368A     11.119220   369A     11.119222   370A     11.132116  
     371A     11.132117   372A     11.749970   373A     35.542737  
     374A     35.542738   375A     35.640611   376A     43.845189  
     377A     66.792469   378A     66.963154   379A     66.963155  
     380A     67.079604   381A     67.079607   382A     67.925734  
     383A    118.976959  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357413796741

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430661395843345
    Two-Electron Energy =                 227.8994920016169488
    Total Energy =                       -296.7435741379673573



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -165.3510      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   171.9667      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     6.6157      Y:     0.0075      Z:     0.0130     Total:     6.6157

  Dipole Moment: [D]
     X:    16.8154      Y:     0.0191      Z:     0.0331     Total:    16.8155


*** tstop() called on g11 at Thu Nov  8 16:25:49 2018
Module time:
	user time   =      60.93 seconds =       1.02 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    3943.29 seconds =      65.72 minutes
	system time =      57.84 seconds =       0.96 minutes
	total time  =       1164 seconds =      19.40 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:25:49 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435741379674141 [Eh]
	 Singles Energy            =      -0.0000000000001948 [Eh]
	 Same-Spin Energy          =      -0.2124685324683429 [Eh]
	 Opposite-Spin Energy      =      -0.3826765044581033 [Eh]
	 Correlation Energy        =      -0.5951450369266409 [Eh]
	 Total Energy              =    -297.3387191748940381 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708228441561143 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4592118053497239 [Eh]
	 SCS Correlation Energy    =      -0.5300346495060330 [Eh]
	 SCS Total Energy          =    -297.2736087874734494 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:25:53 2018
Module time:
	user time   =      13.01 seconds =       0.22 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3956.30 seconds =      65.94 minutes
	system time =      58.26 seconds =       0.97 minutes
	total time  =       1168 seconds =      19.47 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33871917489404)

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


*** tstart() called on g11
*** at Thu Nov  8 16:25:53 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01025  C =      0.01025 [cm^-1]
  Rotational constants: A =   2798.52960  B =    307.24336  C =    307.24328 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2012259613E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25057784671344   -2.35251e+02   2.56951e-02 
   @DF-RHF iter   1:  -230.69414536015134    4.55643e+00   1.70800e-03 
   @DF-RHF iter   2:  -230.77531329853412   -8.11679e-02   4.69314e-04 DIIS
   @DF-RHF iter   3:  -230.78121921984135   -5.90592e-03   1.67718e-04 DIIS
   @DF-RHF iter   4:  -230.78208591662371   -8.66697e-04   5.16883e-05 DIIS
   @DF-RHF iter   5:  -230.78217578862035   -8.98720e-05   1.20713e-05 DIIS
   @DF-RHF iter   6:  -230.78218550245202   -9.71383e-06   3.36621e-06 DIIS
   @DF-RHF iter   7:  -230.78218629705856   -7.94607e-07   6.14408e-07 DIIS
   @DF-RHF iter   8:  -230.78218632261920   -2.55606e-08   1.36522e-07 DIIS
   @DF-RHF iter   9:  -230.78218632349780   -8.78600e-10   5.49648e-08 DIIS
   @DF-RHF iter  10:  -230.78218632359483   -9.70317e-11   6.35404e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241733     2A    -11.241198     3A    -11.241197  
       4A    -11.240037     5A    -11.240037     6A    -11.239468  
       7A     -1.141570     8A     -1.009168     9A     -1.009168  
      10A     -0.819919    11A     -0.819919    12A     -0.702555  
      13A     -0.642936    14A     -0.614222    15A     -0.584489  
      16A     -0.584489    17A     -0.497100    18A     -0.493712  
      19A     -0.493712    20A     -0.334821    21A     -0.334821  

    Virtual:                                                              

      22A      0.043547    23A      0.054276    24A      0.054276  
      25A      0.073148    26A      0.098294    27A      0.098294  
      28A      0.106341    29A      0.106341    30A      0.112455  
      31A      0.112455    32A      0.112530    33A      0.136039  
      34A      0.155227    35A      0.191949    36A      0.191949  
      37A      0.197837    38A      0.209479    39A      0.209479  
      40A      0.212405    41A      0.215520    42A      0.215524  
      43A      0.239367    44A      0.239367    45A      0.244844  
      46A      0.244844    47A      0.252817    48A      0.274156  
      49A      0.276276    50A      0.289112    51A      0.289112  
      52A      0.296391    53A      0.309440    54A      0.319654  
      55A      0.319654    56A      0.325419    57A      0.325419  
      58A      0.337453    59A      0.337453    60A      0.345250  
      61A      0.345250    62A      0.356730    63A      0.356730  
      64A      0.388954    65A      0.395273    66A      0.399816  
      67A      0.406790    68A      0.410266    69A      0.424868  
      70A      0.424868    71A      0.433978    72A      0.438155  
      73A      0.440535    74A      0.440536    75A      0.465048  
      76A      0.465048    77A      0.474266    78A      0.484022  
      79A      0.484023    80A      0.497231    81A      0.497231  
      82A      0.506733    83A      0.506733    84A      0.520463  
      85A      0.526439    86A      0.539947    87A      0.567124  
      88A      0.567124    89A      0.570805    90A      0.570805  
      91A      0.586474    92A      0.586474    93A      0.586782  
      94A      0.607167    95A      0.607167    96A      0.622134  
      97A      0.622134    98A      0.630719    99A      0.633045  
     100A      0.633046   101A      0.651664   102A      0.662450  
     103A      0.662450   104A      0.671196   105A      0.676872  
     106A      0.696498   107A      0.728770   108A      0.728772  
     109A      0.747307   110A      0.747310   111A      0.785414  
     112A      0.785415   113A      0.792073   114A      0.800892  
     115A      0.807155   116A      0.807679   117A      0.823014  
     118A      0.828452   119A      0.828452   120A      0.842493  
     121A      0.842494   122A      0.858883   123A      0.858883  
     124A      0.882702   125A      0.882709   126A      0.883905  
     127A      0.888404   128A      0.895396   129A      0.895399  
     130A      0.907967   131A      0.907968   132A      0.910808  
     133A      0.925805   134A      0.925806   135A      0.965840  
     136A      0.995202   137A      0.995202   138A      1.003905  
     139A      1.078156   140A      1.082883   141A      1.089565  
     142A      1.089566   143A      1.107764   144A      1.123826  
     145A      1.125132   146A      1.125134   147A      1.134557  
     148A      1.134557   149A      1.215902   150A      1.252947  
     151A      1.252947   152A      1.259044   153A      1.272101  
     154A      1.280442   155A      1.361538   156A      1.387572  
     157A      1.387572   158A      1.410994   159A      1.410997  
     160A      1.416457   161A      1.416458   162A      1.437195  
     163A      1.437195   164A      1.538411   165A      1.548161  
     166A      1.548162   167A      1.564014   168A      1.618734  
     169A      1.618734   170A      1.659425   171A      1.659425  
     172A      1.663588   173A      1.663588   174A      1.704633  
     175A      1.721425   176A      1.721425   177A      1.802464  
     178A      1.802464   179A      1.805369   180A      1.876501  
     181A      1.888934   182A      1.936938   183A      1.948842  
     184A      1.948842   185A      1.984479   186A      1.987955  
     187A      1.987956   188A      1.996299   189A      1.996300  
     190A      2.022152   191A      2.022228   192A      2.023218  
     193A      2.023265   194A      2.041143   195A      2.041145  
     196A      2.094289   197A      2.094290   198A      2.100372  
     199A      2.109251   200A      2.162858   201A      2.173045  
     202A      2.173092   203A      2.193079   204A      2.201650  
     205A      2.201652   206A      2.218512   207A      2.242472  
     208A      2.242476   209A      2.355083   210A      2.355085  
     211A      2.367705   212A      2.367705   213A      2.384296  
     214A      2.400754   215A      2.400754   216A      2.455558  
     217A      2.462277   218A      2.462277   219A      2.515090  
     220A      2.593052   221A      2.629711   222A      2.678893  
     223A      2.678894   224A      2.683522   225A      2.694112  
     226A      2.694113   227A      2.826952   228A      2.826953  
     229A      2.876664   230A      2.948657   231A      3.012497  
     232A      3.012498   233A      3.026749   234A      3.069231  
     235A      3.069231   236A      3.108532   237A      3.118989  
     238A      3.118992   239A      3.192878   240A      3.192879  
     241A      3.233368   242A      3.251581   243A      3.251581  
     244A      3.343680   245A      3.374195   246A      3.381888  
     247A      3.381888   248A      3.434614   249A      3.440106  
     250A      3.440106   251A      3.455279   252A      3.455280  
     253A      3.460139   254A      3.478379   255A      3.478379  
     256A      3.504348   257A      3.507016   258A      3.507016  
     259A      3.556657   260A      3.556658   261A      3.639158  
     262A      3.639158   263A      3.690665   264A      3.696992  
     265A      3.708715   266A      3.708716   267A      3.712370  
     268A      3.754518   269A      3.754518   270A      3.765922  
     271A      3.765922   272A      3.774208   273A      3.807167  
     274A      3.824870   275A      3.824870   276A      3.847496  
     277A      3.847497   278A      3.934540   279A      3.950836  
     280A      3.956024   281A      4.008650   282A      4.008651  
     283A      4.028061   284A      4.054777   285A      4.069533  
     286A      4.072789   287A      4.072789   288A      4.112665  
     289A      4.146132   290A      4.167264   291A      4.167264  
     292A      4.181666   293A      4.181666   294A      4.252324  
     295A      4.252325   296A      4.266777   297A      4.331246  
     298A      4.331263   299A      4.331646   300A      4.371612  
     301A      4.371617   302A      4.453603   303A      4.453604  
     304A      4.532089   305A      4.546471   306A      4.546927  
     307A      4.566405   308A      4.577553   309A      4.577553  
     310A      4.598123   311A      4.598123   312A      4.598464  
     313A      4.598465   314A      4.651802   315A      4.651802  
     316A      4.703255   317A      4.703255   318A      4.706600  
     319A      4.816011   320A      4.816011   321A      4.915679  
     322A      4.949316   323A      5.035581   324A      5.035581  
     325A      5.041451   326A      5.079811   327A      5.079812  
     328A      5.136591   329A      5.136592   330A      5.142127  
     331A      5.142127   332A      5.149185   333A      5.202704  
     334A      5.246349   335A      5.323714   336A      5.323715  
     337A      5.347706   338A      5.554036   339A      5.554036  
     340A      5.576240   341A      5.576241   342A      5.723527  
     343A      5.723529   344A      5.738322   345A      5.749990  
     346A      5.878826   347A      5.974892   348A      5.974893  
     349A      6.076812   350A      6.120692   351A      6.120692  
     352A      6.217397   353A      6.494550   354A      6.494551  
     355A      6.639788   356A      7.200669   357A     10.198702  
     358A     10.198703   359A     10.207156   360A     10.216419  
     361A     10.222728   362A     10.222730   363A     10.237765  
     364A     10.252137   365A     10.252139   366A     10.341986  
     367A     12.715565   368A     12.715566   369A     12.781520  
     370A     12.783291   371A     12.783291   372A     17.136257  
     373A     24.115353   374A     24.280093   375A     24.280093  
     376A     24.384006   377A     24.384008   378A     25.183501  
     379A     84.192092   380A     84.192093   381A     84.305653  
     382A     88.334650   383A    289.105040  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218632359483

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7025542367123307
    Two-Electron Energy =                 277.3250054050847666
    Total Energy =                       -230.7821863235948285



Properties 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:     0.0009      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0009      Y:     0.0000      Z:     0.0000     Total:     0.0009

  Dipole Moment: [D]
     X:     0.0024      Y:     0.0000      Z:     0.0000     Total:     0.0024


*** tstop() called on g11 at Thu Nov  8 16:26:14 2018
Module time:
	user time   =      60.41 seconds =       1.01 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    4016.74 seconds =      66.95 minutes
	system time =      58.87 seconds =       0.98 minutes
	total time  =       1189 seconds =      19.82 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:26:14 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821863235948285 [Eh]
	 Singles Energy            =      -0.0000000000001310 [Eh]
	 Same-Spin Energy          =      -0.2502137032118839 [Eh]
	 Opposite-Spin Energy      =      -0.8160359422087068 [Eh]
	 Correlation Energy        =      -1.0662496454207218 [Eh]
	 Total Energy              =    -231.8484359690155543 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0834045677372946 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9792431306504481 [Eh]
	 SCS Correlation Energy    =      -1.0626476983878737 [Eh]
	 SCS Total Energy          =    -231.8448340219827060 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:26:19 2018
Module time:
	user time   =      15.25 seconds =       0.25 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4032.00 seconds =      67.20 minutes
	system time =      59.42 seconds =       0.99 minutes
	total time  =       1194 seconds =      19.90 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84843596901555)

   ==> 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 g11
*** at Thu Nov  8 16:26:19 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.01025  C =      0.01025 [cm^-1]
  Rotational constants: A =   2798.52960  B =    307.24336  C =    307.24328 [MHz]
  Nuclear repulsion =  346.286855886590331

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2012259613E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60687543080597    9.56069e+01   1.38719e-01 
   @DF-RHF iter   1:  -310.48863340815137   -4.06096e+02   5.61904e-02 
   @DF-RHF iter   2:  -116.17955680667184    1.94309e+02   8.28356e-02 DIIS
   @DF-RHF iter   3:  -395.93754801826452   -2.79758e+02   8.82971e-02 DIIS
   @DF-RHF iter   4:  -407.19251820780528   -1.12550e+01   8.70979e-02 DIIS
   @DF-RHF iter   5:  -494.31827719784019   -8.71258e+01   4.94781e-02 DIIS
   @DF-RHF iter   6:  -523.86652756728233   -2.95483e+01   1.69338e-02 DIIS
   @DF-RHF iter   7:  -526.58334068969486   -2.71681e+00   7.16397e-03 DIIS
   @DF-RHF iter   8:  -527.40695365081922   -8.23613e-01   2.31706e-03 DIIS
   @DF-RHF iter   9:  -527.50554725858899   -9.85936e-02   3.90037e-04 DIIS
   @DF-RHF iter  10:  -527.50829535365415   -2.74810e-03   1.19773e-04 DIIS
   @DF-RHF iter  11:  -527.50860652728511   -3.11174e-04   5.14833e-05 DIIS
   @DF-RHF iter  12:  -527.50866340497294   -5.68777e-05   9.67498e-06 DIIS
   @DF-RHF iter  13:  -527.50866759141604   -4.18644e-06   3.74472e-06 DIIS
   @DF-RHF iter  14:  -527.50866794737090   -3.55955e-07   1.40270e-06 DIIS
   @DF-RHF iter  15:  -527.50866800528865   -5.79178e-08   2.59335e-07 DIIS
   @DF-RHF iter  16:  -527.50866800892936   -3.64071e-09   9.49009e-08 DIIS
   @DF-RHF iter  17:  -527.50866800953270   -6.03336e-10   4.01303e-08 DIIS
   @DF-RHF iter  18:  -527.50866800964434   -1.11640e-10   1.38609e-08 DIIS
   @DF-RHF iter  19:  -527.50866800966241   -1.80762e-11   6.58699e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.117702     2A    -11.117165     3A    -11.117165  
       4A    -11.116005     5A    -11.116005     6A    -11.115436  
       7A     -7.457432     8A     -5.305779     9A     -5.305779  
      10A     -5.305393    11A     -1.999897    12A     -1.999897  
      13A     -1.999460    14A     -1.999460    15A     -1.999316  
      16A     -1.015620    17A     -0.884277    18A     -0.884277  
      19A     -0.696353    20A     -0.696353    21A     -0.604548  
      22A     -0.579452    23A     -0.521641    24A     -0.489827  
      25A     -0.461693    26A     -0.461693    27A     -0.371350  
      28A     -0.371350    29A     -0.370728    30A     -0.210282  
      31A     -0.210282    32A     -0.120182    33A     -0.120182  
      34A     -0.119111  

    Virtual:                                                              

      35A      0.175557    36A      0.178481    37A      0.178481  
      38A      0.179015    39A      0.194287    40A      0.194287  
      41A      0.201227    42A      0.201227    43A      0.229080  
      44A      0.236543    45A      0.236543    46A      0.252653  
      47A      0.293810    48A      0.300180    49A      0.300181  
      50A      0.315160    51A      0.340161    52A      0.340161  
      53A      0.349553    54A      0.349553    55A      0.354316  
      56A      0.354317    57A      0.382516    58A      0.388905  
      59A      0.392849    60A      0.392849    61A      0.397446  
      62A      0.403703    63A      0.415021    64A      0.423637  
      65A      0.423638    66A      0.428058    67A      0.428059  
      68A      0.438511    69A      0.438511    70A      0.442810  
      71A      0.442810    72A      0.471592    73A      0.471593  
      74A      0.493559    75A      0.497328    76A      0.515024  
      77A      0.515025    78A      0.515487    79A      0.525352  
      80A      0.530262    81A      0.538360    82A      0.538361  
      83A      0.550867    84A      0.555662    85A      0.555665  
      86A      0.580002    87A      0.585123    88A      0.593073  
      89A      0.593073    90A      0.593767    91A      0.593770  
      92A      0.616778    93A      0.616779    94A      0.631285  
      95A      0.647805    96A      0.647805    97A      0.648530  
      98A      0.657831    99A      0.676679   100A      0.676680  
     101A      0.680960   102A      0.685325   103A      0.685326  
     104A      0.700691   105A      0.700691   106A      0.703805  
     107A      0.703805   108A      0.728559   109A      0.728559  
     110A      0.741644   111A      0.741649   112A      0.762960  
     113A      0.762961   114A      0.763949   115A      0.771811  
     116A      0.776791   117A      0.785053   118A      0.785062  
     119A      0.795829   120A      0.811742   121A      0.865482  
     122A      0.892427   123A      0.892428   124A      0.916765  
     125A      0.921949   126A      0.924482   127A      0.935074  
     128A      0.935074   129A      0.949544   130A      0.949544  
     131A      0.964809   132A      0.964810   133A      0.968788  
     134A      0.968789   135A      0.977567   136A      1.001995  
     137A      1.001996   138A      1.006568   139A      1.023025  
     140A      1.023025   141A      1.031774   142A      1.043979  
     143A      1.043981   144A      1.091093   145A      1.102460  
     146A      1.102466   147A      1.104951   148A      1.121045  
     149A      1.198366   150A      1.199875   151A      1.210143  
     152A      1.210143   153A      1.231254   154A      1.237801  
     155A      1.237802   156A      1.246895   157A      1.251851  
     158A      1.251852   159A      1.333527   160A      1.352298  
     161A      1.352300   162A      1.365838   163A      1.388618  
     164A      1.396171   165A      1.396579   166A      1.397930  
     167A      1.397933   168A      1.433842   169A      1.449409  
     170A      1.449419   171A      1.509205   172A      1.509206  
     173A      1.516089   174A      1.542372   175A      1.542373  
     176A      1.553254   177A      1.553254   178A      1.575675  
     179A      1.575676   180A      1.656878   181A      1.682591  
     182A      1.682591   183A      1.682633   184A      1.749888  
     185A      1.749889   186A      1.770217   187A      1.770218  
     188A      1.786525   189A      1.786525   190A      1.801460  
     191A      1.801462   192A      1.821301   193A      1.845897  
     194A      1.845897   195A      1.899381   196A      1.928605  
     197A      1.950088   198A      1.950089   199A      2.000111  
     200A      2.013861   201A      2.063693   202A      2.063694  
     203A      2.072429   204A      2.076608   205A      2.076609  
     206A      2.094902   207A      2.094903   208A      2.138932  
     209A      2.138932   210A      2.156645   211A      2.212305  
     212A      2.212305   213A      2.220567   214A      2.278120  
     215A      2.313466   216A      2.319181   217A      2.319192  
     218A      2.322999   219A      2.323000   220A      2.331443  
     221A      2.331444   222A      2.337855   223A      2.483151  
     224A      2.483151   225A      2.521153   226A      2.521153  
     227A      2.581061   228A      2.640381   229A      2.643185  
     230A      2.751155   231A      2.803587   232A      2.803588  
     233A      2.808631   234A      2.818623   235A      2.818624  
     236A      2.943749   237A      2.943750   238A      2.998217  
     239A      3.072832   240A      3.135364   241A      3.135365  
     242A      3.150826   243A      3.191403   244A      3.191403  
     245A      3.225041   246A      3.241965   247A      3.241967  
     248A      3.310712   249A      3.310712   250A      3.353376  
     251A      3.371919   252A      3.371919   253A      3.465595  
     254A      3.499214   255A      3.506490   256A      3.506490  
     257A      3.549393   258A      3.562214   259A      3.562214  
     260A      3.572926   261A      3.572927   262A      3.576573  
     263A      3.597873   264A      3.597873   265A      3.625846  
     266A      3.625846   267A      3.627959   268A      3.676547  
     269A      3.676547   270A      3.756841   271A      3.757960  
     272A      3.757961   273A      3.770431   274A      3.774183  
     275A      3.774184   276A      3.793754   277A      3.793756  
     278A      3.815833   279A      3.816393   280A      3.826314  
     281A      3.834072   282A      3.834072   283A      3.835779  
     284A      3.879902   285A      3.879903   286A      3.896442  
     287A      3.933374   288A      3.933382   289A      3.941874  
     290A      3.955549   291A      3.955549   292A      3.971352  
     293A      3.971353   294A      4.058266   295A      4.072950  
     296A      4.080670   297A      4.131765   298A      4.131765  
     299A      4.149634   300A      4.176623   301A      4.191221  
     302A      4.195959   303A      4.195959   304A      4.236828  
     305A      4.270955   306A      4.289784   307A      4.289785  
     308A      4.303403   309A      4.303403   310A      4.374312  
     311A      4.374313   312A      4.387438   313A      4.453033  
     314A      4.453033   315A      4.492672   316A      4.492673  
     317A      4.575347   318A      4.575348   319A      4.651056  
     320A      4.666429   321A      4.666443   322A      4.680172  
     323A      4.699564   324A      4.699564   325A      4.722361  
     326A      4.722361   327A      4.722878   328A      4.722879  
     329A      4.771868   330A      4.771868   331A      4.824619  
     332A      4.824619   333A      4.827691   334A      4.937708  
     335A      4.937709   336A      5.040813   337A      5.051441  
     338A      5.123316   339A      5.156617   340A      5.156618  
     341A      5.161531   342A      5.201819   343A      5.201820  
     344A      5.260281   345A      5.260282   346A      5.265839  
     347A      5.265839   348A      5.273886   349A      5.323883  
     350A      5.367076   351A      5.445886   352A      5.445887  
     353A      5.468497   354A      5.675187   355A      5.675188  
     356A      5.696861   357A      5.696862   358A      5.845283  
     359A      5.845284   360A      5.859671   361A      5.872897  
     362A      6.000854   363A      6.096866   364A      6.096867  
     365A      6.201647   366A      6.242574   367A      6.242574  
     368A      6.340619   369A      6.616900   370A      6.616900  
     371A      6.762522   372A      7.323371   373A     24.238820  
     374A     24.404083   375A     24.404083   376A     24.508077  
     377A     24.508079   378A     25.307475   379A     35.549781  
     380A     35.549783   381A     35.647703   382A     43.852072  
     383A    118.984284  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.50866800966241

   => Energetics <=

    Nuclear Repulsion Energy =            346.2868558865903310
    One-Electron Energy =               -1529.0688585235684513
    Two-Electron Energy =                 655.2733346273157622
    Total Energy =                       -527.5086680096624150



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -165.3510      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   171.5315      Y:     0.1947      Z:     0.3373

  Dipole Moment: [e a0]
     X:     6.1805      Y:     0.0067      Z:     0.0116     Total:     6.1805

  Dipole Moment: [D]
     X:    15.7093      Y:     0.0171      Z:     0.0295     Total:    15.7093


*** tstop() called on g11 at Thu Nov  8 16:26:42 2018
Module time:
	user time   =      79.11 seconds =       1.32 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    4111.12 seconds =      68.52 minutes
	system time =      60.43 seconds =       1.01 minutes
	total time  =       1217 seconds =      20.28 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:26:42 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5086680096624150 [Eh]
	 Singles Energy            =      -0.0000000000012759 [Eh]
	 Same-Spin Energy          =      -0.4692356514150704 [Eh]
	 Opposite-Spin Energy      =      -1.2064292439841593 [Eh]
	 Correlation Energy        =      -1.6756648954005056 [Eh]
	 Total Energy              =    -529.1843329050628881 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1564118838050235 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4477150927809912 [Eh]
	 SCS Correlation Energy    =      -1.6041269765872905 [Eh]
	 SCS Total Energy          =    -529.1127949862496962 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:26:48 2018
Module time:
	user time   =      18.81 seconds =       0.31 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    4129.93 seconds =      68.83 minutes
	system time =      61.10 seconds =       1.02 minutes
	total time  =       1223 seconds =      20.38 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18433290506289)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.187155143910        0.000000000000        0.000000000000
        2     -529.184332905063        1.770981687612        1.770981687612

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.5     1.770982
Molecule: Setting geometry variable R to 3.862642
Molecule: Setting geometry variable A to 68.749494


   ===> 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 g11
*** at Thu Nov  8 16:26:48 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00972  C =      0.00972 [cm^-1]
  Rotational constants: A =   2798.52915  B =    291.28743  C =    291.28735 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1996648807E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.78123625966469    3.52781e+02   1.39389e-01 
   @DF-RHF iter   1:   -43.40465621301436   -3.96186e+02   6.05288e-02 
   @DF-RHF iter   2:  -252.83190267615277   -2.09427e+02   4.59009e-02 DIIS
   @DF-RHF iter   3:  -293.61135797989573   -4.07795e+01   1.49279e-02 DIIS
   @DF-RHF iter   4:  -296.61049631928512   -2.99914e+00   2.16887e-03 DIIS
   @DF-RHF iter   5:  -296.73658757680852   -1.26091e-01   8.43396e-04 DIIS
   @DF-RHF iter   6:  -296.74318084261404   -6.59327e-03   2.06120e-04 DIIS
   @DF-RHF iter   7:  -296.74355355694269   -3.72714e-04   4.39482e-05 DIIS
   @DF-RHF iter   8:  -296.74357236043414   -1.88035e-05   1.28854e-05 DIIS
   @DF-RHF iter   9:  -296.74357460682961   -2.24640e-06   6.90603e-07 DIIS
   @DF-RHF iter  10:  -296.74357465158459   -4.47550e-08   2.50019e-07 DIIS
   @DF-RHF iter  11:  -296.74357465647768   -4.89308e-09   2.91766e-08 DIIS
   @DF-RHF iter  12:  -296.74357465655913   -8.14566e-11   7.39178e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464582     2A     -5.312767     3A     -5.312767  
       4A     -5.312767     5A     -2.006668     6A     -2.006668  
       7A     -2.006668     8A     -2.006664     9A     -2.006664  
      10A     -0.607668    11A     -0.126059    12A     -0.126059  
      13A     -0.126023  

    Virtual:                                                              

      14A      0.145793    15A      0.166039    16A      0.166040  
      17A      0.178472    18A      0.187489    19A      0.187489  
      20A      0.197239    21A      0.197240    22A      0.229308  
      23A      0.230207    24A      0.269830    25A      0.285276  
      26A      0.285276    27A      0.311147    28A      0.317592  
      29A      0.317592    30A      0.331177    31A      0.335002  
      32A      0.335004    33A      0.348226    34A      0.348226  
      35A      0.351189    36A      0.351189    37A      0.375391  
      38A      0.375391    39A      0.389857    40A      0.398202  
      41A      0.399466    42A      0.399466    43A      0.411423  
      44A      0.430260    45A      0.431951    46A      0.436223  
      47A      0.436223    48A      0.463475    49A      0.465336  
      50A      0.465336    51A      0.466085    52A      0.466089  
      53A      0.472985    54A      0.488047    55A      0.488047  
      56A      0.529296    57A      0.540009    58A      0.540010  
      59A      0.540204    60A      0.540204    61A      0.544377  
      62A      0.566981    63A      0.579265    64A      0.588290  
      65A      0.588291    66A      0.597966    67A      0.597968  
      68A      0.612298    69A      0.615912    70A      0.615913  
      71A      0.629609    72A      0.643417    73A      0.643417  
      74A      0.653115    75A      0.664178    76A      0.664178  
      77A      0.673953    78A      0.673954    79A      0.674485  
      80A      0.674485    81A      0.707127    82A      0.716497  
      83A      0.716498    84A      0.719269    85A      0.719269  
      86A      0.742474    87A      0.744844    88A      0.752393  
      89A      0.752398    90A      0.759766    91A      0.765772  
      92A      0.765780    93A      0.785020    94A      0.785025  
      95A      0.785247    96A      0.808284    97A      0.828638  
      98A      0.861760    99A      0.863244   100A      0.863333  
     101A      0.863428   102A      0.870813   103A      0.870814  
     104A      0.884787   105A      0.884787   106A      0.897857  
     107A      0.925599   108A      0.925599   109A      0.936039  
     110A      0.936040   111A      0.978648   112A      1.019737  
     113A      1.036773   114A      1.036773   115A      1.075207  
     116A      1.092200   117A      1.105160   118A      1.105161  
     119A      1.196626   120A      1.196626   121A      1.203771  
     122A      1.230240   123A      1.230243   124A      1.255564  
     125A      1.295007   126A      1.302166   127A      1.302169  
     128A      1.303660   129A      1.306983   130A      1.306983  
     131A      1.335870   132A      1.368378   133A      1.391688  
     134A      1.416088   135A      1.419820   136A      1.419823  
     137A      1.435243   138A      1.436378   139A      1.436390  
     140A      1.452707   141A      1.452707   142A      1.454502  
     143A      1.481018   144A      1.481019   145A      1.517235  
     146A      1.526938   147A      1.532581   148A      1.536308  
     149A      1.536308   150A      1.538439   151A      1.538439  
     152A      1.598121   153A      1.598121   154A      1.599981  
     155A      1.633261   156A      1.658594   157A      1.658594  
     158A      1.674376   159A      1.689802   160A      1.689804  
     161A      1.699480   162A      1.699481   163A      1.727040  
     164A      1.727040   165A      1.732136   166A      1.732136  
     167A      1.755653   168A      1.755654   169A      1.809496  
     170A      1.809499   171A      1.849548   172A      1.876688  
     173A      1.876695   174A      1.904383   175A      1.972934  
     176A      1.985274   177A      1.998261   178A      1.998262  
     179A      2.004757   180A      2.024578   181A      2.024579  
     182A      2.027215   183A      2.027216   184A      2.097752  
     185A      2.097752   186A      2.120090   187A      2.158123  
     188A      2.158126   189A      2.187979   190A      2.195939  
     191A      2.217073   192A      2.217078   193A      2.227263  
     194A      2.314715   195A      2.320868   196A      2.320869  
     197A      2.412365   198A      2.412365   199A      2.441183  
     200A      2.452501   201A      2.452502   202A      2.465177  
     203A      2.532725   204A      2.532725   205A      2.647396  
     206A      2.723422   207A      2.723422   208A      2.900416  
     209A      2.929865   210A      2.929866   211A      2.938516  
     212A      2.938517   213A      3.406746   214A      3.467154  
     215A      3.591314   216A      3.606843   217A      3.624970  
     218A      3.665758   219A      3.722321   220A      3.722321  
     221A      3.737044   222A      3.737044   223A      3.741061  
     224A      3.741062   225A      3.745976   226A      3.750573  
     227A      3.762017   228A      3.769925   229A      3.769925  
     230A      3.812359   231A      3.812359   232A      3.831329  
     233A      3.867812   234A      3.867812   235A      3.922515  
     236A      3.922516   237A      4.007840   238A      4.070952  
     239A      4.070952   240A      4.156299   241A      4.156300  
     242A      4.175107   243A      4.180015   244A      4.226091  
     245A      4.226092   246A      4.254191   247A      4.254191  
     248A      4.260209   249A      4.260210   250A      4.274793  
     251A      4.285574   252A      4.285574   253A      4.322004  
     254A      4.328060   255A      4.368993   256A      4.368993  
     257A      4.386532   258A      4.389999   259A      4.390000  
     260A      4.391279   261A      4.408658   262A      4.408659  
     263A      4.416847   264A      4.431560   265A      4.431561  
     266A      4.467842   267A      4.467844   268A      4.492030  
     269A      4.636305   270A      4.661542   271A      4.661542  
     272A      4.689958   273A      4.727068   274A      4.727069  
     275A      4.727667   276A      4.808516   277A      4.808516  
     278A      4.817374   279A      4.817375   280A      4.833423  
     281A      4.837272   282A      4.842034   283A      4.852434  
     284A      4.852439   285A      4.859547   286A      4.861297  
     287A      4.861297   288A      4.863158   289A      4.907242  
     290A      4.907242   291A      4.955509   292A      4.985571  
     293A      4.985571   294A      4.998817   295A      5.001448  
     296A      5.001471   297A      5.026653   298A      5.026653  
     299A      5.039673   300A      5.119357   301A      5.119358  
     302A      5.133128   303A      5.142562   304A      5.152638  
     305A      5.152639   306A      5.169944   307A      5.169945  
     308A      5.204164   309A      5.204165   310A      5.225352  
     311A      5.234886   312A      5.289593   313A      5.289599  
     314A      5.333891   315A      5.333891   316A      5.379490  
     317A      5.455260   318A      5.496146   319A      5.496146  
     320A      5.574584   321A      5.574585   322A      5.629819  
     323A      5.629820   324A      5.671987   325A      5.671988  
     326A      5.683005   327A      5.772872   328A      5.872023  
     329A      5.935703   330A      6.025405   331A      6.025406  
     332A      6.037832   333A      6.037833   334A      6.062332  
     335A      6.151799   336A      6.151801   337A      6.164612  
     338A      6.254526   339A      6.254526   340A      6.276122  
     341A      6.399236   342A      6.494461   343A      6.494461  
     344A      6.516095   345A      6.541000   346A      6.632968  
     347A      6.632968   348A      7.196228   349A      7.196228  
     350A      7.241129   351A      7.241130   352A      7.270415  
     353A      7.278052   354A      7.437314   355A      7.437316  
     356A      7.705001   357A      7.837933   358A      7.849270  
     359A      7.849274   360A      7.918575   361A      8.056316  
     362A      8.056317   363A      8.153389   364A      8.153392  
     365A      8.518610   366A      8.555129   367A     10.939348  
     368A     11.115950   369A     11.115952   370A     11.129075  
     371A     11.129076   372A     11.746736   373A     35.534520  
     374A     35.534521   375A     35.622214   376A     43.828646  
     377A     66.782703   378A     66.959596   379A     66.959597  
     380A     67.076106   381A     67.076108   382A     67.922474  
     383A    118.972738  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357465655913

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430988496548480
    Two-Electron Energy =                 227.8995241930957150
    Total Energy =                       -296.7435746565591330



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -170.0754      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   176.8802      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     6.8049      Y:     0.0075      Z:     0.0130     Total:     6.8049

  Dipole Moment: [D]
     X:    17.2963      Y:     0.0191      Z:     0.0331     Total:    17.2963


*** tstop() called on g11 at Thu Nov  8 16:27:09 2018
Module time:
	user time   =      61.10 seconds =       1.02 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    4191.59 seconds =      69.86 minutes
	system time =      61.67 seconds =       1.03 minutes
	total time  =       1244 seconds =      20.73 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:27:09 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435746565591330 [Eh]
	 Singles Energy            =      -0.0000000000001081 [Eh]
	 Same-Spin Energy          =      -0.2123505926533668 [Eh]
	 Opposite-Spin Energy      =      -0.3823150967108433 [Eh]
	 Correlation Energy        =      -0.5946656893643183 [Eh]
	 Total Energy              =    -297.3382403459234524 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707835308844556 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4587781160530120 [Eh]
	 SCS Correlation Energy    =      -0.5295616469375757 [Eh]
	 SCS Total Energy          =    -297.2731363034966989 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:27:13 2018
Module time:
	user time   =      12.89 seconds =       0.21 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4204.48 seconds =      70.07 minutes
	system time =      62.10 seconds =       1.03 minutes
	total time  =       1248 seconds =      20.80 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33824034592345)

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


*** tstart() called on g11
*** at Thu Nov  8 16:27:13 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00972  C =      0.00972 [cm^-1]
  Rotational constants: A =   2798.52915  B =    291.28743  C =    291.28735 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1996648807E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25059656665422   -2.35251e+02   2.56928e-02 
   @DF-RHF iter   1:  -230.69416741813694    4.55643e+00   1.70792e-03 
   @DF-RHF iter   2:  -230.77531851912107   -8.11511e-02   4.69175e-04 DIIS
   @DF-RHF iter   3:  -230.78122145821874   -5.90294e-03   1.67638e-04 DIIS
   @DF-RHF iter   4:  -230.78208718107771   -8.65723e-04   5.16758e-05 DIIS
   @DF-RHF iter   5:  -230.78217697860057   -8.97975e-05   1.20679e-05 DIIS
   @DF-RHF iter   6:  -230.78218668449296   -9.70589e-06   3.36615e-06 DIIS
   @DF-RHF iter   7:  -230.78218747910458   -7.94612e-07   6.14365e-07 DIIS
   @DF-RHF iter   8:  -230.78218750466107   -2.55565e-08   1.36460e-07 DIIS
   @DF-RHF iter   9:  -230.78218750553765   -8.76582e-10   5.48381e-08 DIIS
   @DF-RHF iter  10:  -230.78218750563593   -9.82823e-11   6.31345e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241736     2A    -11.241200     3A    -11.241200  
       4A    -11.240040     5A    -11.240040     6A    -11.239471  
       7A     -1.141572     8A     -1.009171     9A     -1.009170  
      10A     -0.819922    11A     -0.819922    12A     -0.702557  
      13A     -0.642939    14A     -0.614226    15A     -0.584492  
      16A     -0.584492    17A     -0.497101    18A     -0.493715  
      19A     -0.493715    20A     -0.334822    21A     -0.334822  

    Virtual:                                                              

      22A      0.043958    23A      0.054184    24A      0.054184  
      25A      0.072678    26A      0.097847    27A      0.097848  
      28A      0.106367    29A      0.106367    30A      0.110911  
      31A      0.112526    32A      0.112526    33A      0.136038  
      34A      0.155371    35A      0.192045    36A      0.192045  
      37A      0.198847    38A      0.208148    39A      0.208149  
      40A      0.212401    41A      0.214274    42A      0.214280  
      43A      0.238827    44A      0.238827    45A      0.244895  
      46A      0.244895    47A      0.249977    48A      0.270084  
      49A      0.276277    50A      0.289399    51A      0.289400  
      52A      0.296396    53A      0.308637    54A      0.317676  
      55A      0.317676    56A      0.324741    57A      0.324741  
      58A      0.336708    59A      0.336709    60A      0.343668  
      61A      0.343668    62A      0.354855    63A      0.354855  
      64A      0.388952    65A      0.395035    66A      0.399816  
      67A      0.403498    68A      0.410266    69A      0.424509  
      70A      0.424510    71A      0.433977    72A      0.438159  
      73A      0.439773    74A      0.439773    75A      0.464816  
      76A      0.464817    77A      0.474101    78A      0.484086  
      79A      0.484086    80A      0.494720    81A      0.494720  
      82A      0.506668    83A      0.506668    84A      0.520464  
      85A      0.525693    86A      0.539952    87A      0.567229  
      88A      0.567229    89A      0.570468    90A      0.570468  
      91A      0.582194    92A      0.586610    93A      0.586610  
      94A      0.606782    95A      0.606782    96A      0.622118  
      97A      0.622119    98A      0.631474    99A      0.633092  
     100A      0.633093   101A      0.651653   102A      0.662496  
     103A      0.662496   104A      0.671460   105A      0.676872  
     106A      0.696498   107A      0.724286   108A      0.724288  
     109A      0.744056   110A      0.744059   111A      0.782288  
     112A      0.782290   113A      0.784755   114A      0.800891  
     115A      0.807154   116A      0.807674   117A      0.818650  
     118A      0.828130   119A      0.828130   120A      0.841493  
     121A      0.841494   122A      0.854552   123A      0.854552  
     124A      0.870774   125A      0.882185   126A      0.882186  
     127A      0.886720   128A      0.886723   129A      0.888403  
     130A      0.907820   131A      0.907820   132A      0.910775  
     133A      0.925759   134A      0.925760   135A      0.965845  
     136A      0.991119   137A      0.991119   138A      1.005022  
     139A      1.078177   140A      1.082882   141A      1.088515  
     142A      1.088516   143A      1.107837   144A      1.123826  
     145A      1.125333   146A      1.125335   147A      1.134590  
     148A      1.134590   149A      1.197729   150A      1.251637  
     151A      1.251638   152A      1.257570   153A      1.272170  
     154A      1.280557   155A      1.347908   156A      1.387771  
     157A      1.387771   158A      1.405054   159A      1.405057  
     160A      1.416361   161A      1.416361   162A      1.436851  
     163A      1.436852   164A      1.535881   165A      1.545301  
     166A      1.545301   167A      1.564031   168A      1.619060  
     169A      1.619060   170A      1.659320   171A      1.659320  
     172A      1.664352   173A      1.664352   174A      1.704633  
     175A      1.722178   176A      1.722178   177A      1.804282  
     178A      1.804282   179A      1.806216   180A      1.876501  
     181A      1.889520   182A      1.928147   183A      1.952840  
     184A      1.952841   185A      1.983125   186A      1.983465  
     187A      1.983466   188A      1.995236   189A      1.995236  
     190A      2.012110   191A      2.012142   192A      2.014111  
     193A      2.020589   194A      2.032630   195A      2.032632  
     196A      2.091352   197A      2.091353   198A      2.102087  
     199A      2.104147   200A      2.140167   201A      2.160288  
     202A      2.160316   203A      2.192526   204A      2.194735  
     205A      2.194738   206A      2.218511   207A      2.227917  
     208A      2.227919   209A      2.351384   210A      2.351385  
     211A      2.365100   212A      2.365100   213A      2.376646  
     214A      2.398893   215A      2.398893   216A      2.445652  
     217A      2.445653   218A      2.455248   219A      2.515008  
     220A      2.557891   221A      2.629676   222A      2.678369  
     223A      2.678370   224A      2.683460   225A      2.694041  
     226A      2.694042   227A      2.821729   228A      2.821730  
     229A      2.874080   230A      2.948616   231A      3.011025  
     232A      3.011026   233A      3.023291   234A      3.068232  
     235A      3.068232   236A      3.099300   237A      3.117429  
     238A      3.117430   239A      3.189467   240A      3.189467  
     241A      3.230094   242A      3.251172   243A      3.251172  
     244A      3.343664   245A      3.374196   246A      3.380689  
     247A      3.380689   248A      3.430878   249A      3.438974  
     250A      3.438974   251A      3.453664   252A      3.453664  
     253A      3.459246   254A      3.477811   255A      3.477811  
     256A      3.504353   257A      3.505010   258A      3.505011  
     259A      3.555789   260A      3.555789   261A      3.638802  
     262A      3.638803   263A      3.690663   264A      3.696696  
     265A      3.708125   266A      3.708125   267A      3.712370  
     268A      3.752089   269A      3.752089   270A      3.760348  
     271A      3.760349   272A      3.774145   273A      3.802083  
     274A      3.823036   275A      3.823036   276A      3.846807  
     277A      3.846808   278A      3.934541   279A      3.950819  
     280A      3.956045   281A      4.008423   282A      4.008423  
     283A      4.028059   284A      4.054777   285A      4.068601  
     286A      4.072519   287A      4.072519   288A      4.112594  
     289A      4.146130   290A      4.166937   291A      4.166937  
     292A      4.181229   293A      4.181229   294A      4.252108  
     295A      4.252109   296A      4.263428   297A      4.314743  
     298A      4.330579   299A      4.330579   300A      4.368746  
     301A      4.368748   302A      4.453415   303A      4.453416  
     304A      4.532087   305A      4.546470   306A      4.546924  
     307A      4.561920   308A      4.577546   309A      4.577546  
     310A      4.598028   311A      4.598028   312A      4.598225  
     313A      4.598226   314A      4.651247   315A      4.651247  
     316A      4.702058   317A      4.702058   318A      4.706509  
     319A      4.815817   320A      4.815817   321A      4.915676  
     322A      4.948027   323A      5.035575   324A      5.035575  
     325A      5.041447   326A      5.079148   327A      5.079149  
     328A      5.136255   329A      5.136256   330A      5.141789  
     331A      5.141789   332A      5.149182   333A      5.202698  
     334A      5.245976   335A      5.323347   336A      5.323348  
     337A      5.347705   338A      5.554022   339A      5.554023  
     340A      5.576104   341A      5.576105   342A      5.721842  
     343A      5.721843   344A      5.737043   345A      5.749987  
     346A      5.878626   347A      5.974779   348A      5.974780  
     349A      6.076810   350A      6.120466   351A      6.120467  
     352A      6.217385   353A      6.494513   354A      6.494513  
     355A      6.639619   356A      7.200667   357A     10.191697  
     358A     10.191697   359A     10.206231   360A     10.214056  
     361A     10.218757   362A     10.218758   363A     10.232312  
     364A     10.239752   365A     10.239752   366A     10.314893  
     367A     12.711037   368A     12.711038   369A     12.772908  
     370A     12.774443   371A     12.774445   372A     17.118623  
     373A     24.109136   374A     24.279847   375A     24.279847  
     376A     24.383817   377A     24.383819   378A     25.183505  
     379A     84.181756   380A     84.181757   381A     84.283908  
     382A     88.313579   383A    289.089815  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218750563593

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7024509542051192
    Two-Electron Energy =                 277.3249009405364518
    Total Energy =                       -230.7821875056359318



Properties 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:     0.0011      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0011      Y:     0.0000      Z:     0.0000     Total:     0.0011

  Dipole Moment: [D]
     X:     0.0029      Y:     0.0000      Z:     0.0000     Total:     0.0029


*** tstop() called on g11 at Thu Nov  8 16:27:31 2018
Module time:
	user time   =      59.60 seconds =       0.99 minutes
	system time =       0.68 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4264.11 seconds =      71.07 minutes
	system time =      62.78 seconds =       1.05 minutes
	total time  =       1266 seconds =      21.10 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:27:31 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821875056359318 [Eh]
	 Singles Energy            =      -0.0000000000001324 [Eh]
	 Same-Spin Energy          =      -0.2501990060972210 [Eh]
	 Opposite-Spin Energy      =      -0.8159805646430309 [Eh]
	 Correlation Energy        =      -1.0661795707403843 [Eh]
	 Total Energy              =    -231.8483670763763200 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833996686990736 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9791766775716371 [Eh]
	 SCS Correlation Energy    =      -1.0625763462708431 [Eh]
	 SCS Total Energy          =    -231.8447638519067766 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:27:35 2018
Module time:
	user time   =      14.67 seconds =       0.24 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4278.78 seconds =      71.31 minutes
	system time =      63.27 seconds =       1.05 minutes
	total time  =       1270 seconds =      21.17 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84836707637632)

   ==> 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 g11
*** at Thu Nov  8 16:27:35 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00972  C =      0.00972 [cm^-1]
  Rotational constants: A =   2798.52915  B =    291.28743  C =    291.28735 [MHz]
  Nuclear repulsion =  342.907146540080021

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1996648807E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.61822187115436    9.56182e+01   1.38145e-01 
   @DF-RHF iter   1:  -310.26648696780336   -4.05885e+02   5.60628e-02 
   @DF-RHF iter   2:  -113.54318605659391    1.96723e+02   8.25622e-02 DIIS
   @DF-RHF iter   3:  -395.52222657800326   -2.81979e+02   8.81728e-02 DIIS
   @DF-RHF iter   4:  -431.18116671420796   -3.56589e+01   7.60138e-02 DIIS
   @DF-RHF iter   5:  -520.47705914039648   -8.92959e+01   2.37145e-02 DIIS
   @DF-RHF iter   6:  -495.01848106262997    2.54586e+01   2.62658e-02 DIIS
   @DF-RHF iter   7:  -525.43540109990317   -3.04169e+01   8.70550e-03 DIIS
   @DF-RHF iter   8:  -527.41902217556265   -1.98362e+00   1.92174e-03 DIIS
   @DF-RHF iter   9:  -527.49292830320462   -7.39061e-02   6.19682e-04 DIIS
   @DF-RHF iter  10:  -527.50798790209240   -1.50596e-02   2.38826e-04 DIIS
   @DF-RHF iter  11:  -527.51097261597636   -2.98471e-03   7.10504e-05 DIIS
   @DF-RHF iter  12:  -527.51126879873004   -2.96183e-04   2.50898e-05 DIIS
   @DF-RHF iter  13:  -527.51131750680395   -4.87081e-05   7.26784e-06 DIIS
   @DF-RHF iter  14:  -527.51132046524094   -2.95844e-06   2.20455e-06 DIIS
   @DF-RHF iter  15:  -527.51132075237956   -2.87139e-07   7.74944e-07 DIIS
   @DF-RHF iter  16:  -527.51132076998124   -1.76017e-08   2.42497e-07 DIIS
   @DF-RHF iter  17:  -527.51132077218415   -2.20291e-09   1.04079e-07 DIIS
   @DF-RHF iter  18:  -527.51132077266811   -4.83965e-10   2.37862e-08 DIIS
   @DF-RHF iter  19:  -527.51132077272098   -5.28644e-11   1.13585e-08 DIIS
   @DF-RHF iter  20:  -527.51132077273542   -1.44382e-11   6.18825e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.119703     2A    -11.119166     3A    -11.119165  
       4A    -11.118006     5A    -11.118006     6A    -11.117437  
       7A     -7.458311     8A     -5.306646     9A     -5.306646  
      10A     -5.306283    11A     -2.000740    12A     -2.000740  
      13A     -2.000332    14A     -2.000332    15A     -2.000198  
      16A     -1.017588    17A     -0.886228    18A     -0.886228  
      19A     -0.698265    20A     -0.698265    21A     -0.604663  
      22A     -0.581347    23A     -0.523459    24A     -0.491797  
      25A     -0.463581    26A     -0.463581    27A     -0.373230  
      28A     -0.373230    29A     -0.372415    30A     -0.211642  
      31A     -0.211641    32A     -0.121092    33A     -0.121092  
      34A     -0.120215  

    Virtual:                                                              

      35A      0.174959    36A      0.178341    37A      0.178342  
      38A      0.179340    39A      0.193656    40A      0.193656  
      41A      0.200500    42A      0.200500    43A      0.228329  
      44A      0.234998    45A      0.234998    46A      0.252412  
      47A      0.291639    48A      0.299178    49A      0.299178  
      50A      0.314015    51A      0.339282    52A      0.339283  
      53A      0.347002    54A      0.347003    55A      0.353128  
      56A      0.353129    57A      0.378543    58A      0.387575  
      59A      0.392006    60A      0.392006    61A      0.396571  
      62A      0.403994    63A      0.413490    64A      0.421287  
      65A      0.421288    66A      0.426612    67A      0.426613  
      68A      0.437539    69A      0.437539    70A      0.442236  
      71A      0.442236    72A      0.468765    73A      0.468765  
      74A      0.492480    75A      0.494562    76A      0.514133  
      77A      0.514945    78A      0.514946    79A      0.523855  
      80A      0.529304    81A      0.536732    82A      0.536732  
      83A      0.549612    84A      0.553550    85A      0.553552  
      86A      0.571532    87A      0.584264    88A      0.590875  
      89A      0.590878    90A      0.592142    91A      0.592142  
      92A      0.616347    93A      0.616347    94A      0.630206  
      95A      0.644760    96A      0.644760    97A      0.645777  
      98A      0.656627    99A      0.675534   100A      0.675535  
     101A      0.682102   102A      0.682104   103A      0.685480  
     104A      0.699921   105A      0.699921   106A      0.702786  
     107A      0.702787   108A      0.728482   109A      0.728483  
     110A      0.736917   111A      0.736920   112A      0.763486  
     113A      0.763487   114A      0.763668   115A      0.772279  
     116A      0.775674   117A      0.779952   118A      0.779962  
     119A      0.789551   120A      0.810543   121A      0.859230  
     122A      0.885741   123A      0.885742   124A      0.915232  
     125A      0.920505   126A      0.922993   127A      0.929729  
     128A      0.929729   129A      0.947671   130A      0.947671  
     131A      0.961246   132A      0.961246   133A      0.966167  
     134A      0.966168   135A      0.969975   136A      1.000624  
     137A      1.000625   138A      1.005234   139A      1.021681  
     140A      1.021681   141A      1.030238   142A      1.042591  
     143A      1.042592   144A      1.089275   145A      1.096566  
     146A      1.100983   147A      1.100985   148A      1.109832  
     149A      1.197855   150A      1.198225   151A      1.207827  
     152A      1.207827   153A      1.230179   154A      1.235325  
     155A      1.235327   156A      1.245211   157A      1.252864  
     158A      1.252864   159A      1.323662   160A      1.352498  
     161A      1.352499   162A      1.359482   163A      1.387007  
     164A      1.394451   165A      1.397608   166A      1.397610  
     167A      1.400522   168A      1.424437   169A      1.440864  
     170A      1.440872   171A      1.504037   172A      1.507356  
     173A      1.507361   174A      1.539216   175A      1.539217  
     176A      1.551642   177A      1.551642   178A      1.563975  
     179A      1.563976   180A      1.653419   181A      1.676300  
     182A      1.676300   183A      1.680916   184A      1.745918  
     185A      1.745918   186A      1.764476   187A      1.764477  
     188A      1.783335   189A      1.783335   190A      1.793046  
     191A      1.793047   192A      1.819716   193A      1.843069  
     194A      1.843069   195A      1.883566   196A      1.926596  
     197A      1.942101   198A      1.942103   199A      1.998252  
     200A      2.011898   201A      2.052152   202A      2.059730  
     203A      2.059731   204A      2.074403   205A      2.074404  
     206A      2.086407   207A      2.086408   208A      2.134584  
     209A      2.134584   210A      2.152963   211A      2.208864  
     212A      2.208864   213A      2.219143   214A      2.263771  
     215A      2.302238   216A      2.302249   217A      2.311632  
     218A      2.317886   219A      2.317887   220A      2.327102  
     221A      2.327103   222A      2.336118   223A      2.481171  
     224A      2.481171   225A      2.518560   226A      2.518560  
     227A      2.579015   228A      2.614313   229A      2.641208  
     230A      2.749374   231A      2.801433   232A      2.801434  
     233A      2.806632   234A      2.816649   235A      2.816650  
     236A      2.939173   237A      2.939174   238A      2.994289  
     239A      3.070871   240A      3.132501   241A      3.132502  
     242A      3.145334   243A      3.188558   244A      3.188558  
     245A      3.215594   246A      3.238915   247A      3.238916  
     248A      3.306428   249A      3.306429   250A      3.348547  
     251A      3.370010   252A      3.370010   253A      3.463741  
     254A      3.497261   255A      3.503679   256A      3.503679  
     257A      3.543885   258A      3.559761   259A      3.559761  
     260A      3.570660   261A      3.570660   262A      3.575304  
     263A      3.595887   264A      3.595887   265A      3.623855  
     266A      3.623855   267A      3.626089   268A      3.675287  
     269A      3.675288   270A      3.755726   271A      3.756344  
     272A      3.756345   273A      3.768202   274A      3.770346  
     275A      3.770347   276A      3.785898   277A      3.785900  
     278A      3.808209   279A      3.813881   280A      3.822322  
     281A      3.831512   282A      3.831512   283A      3.833873  
     284A      3.877485   285A      3.877485   286A      3.894386  
     287A      3.914990   288A      3.914992   289A      3.930872  
     290A      3.949154   291A      3.949154   292A      3.967877  
     293A      3.967878   294A      4.056345   295A      4.071082  
     296A      4.078812   297A      4.129678   298A      4.129678  
     299A      4.147794   300A      4.174817   301A      4.188657  
     302A      4.193745   303A      4.193745   304A      4.234806  
     305A      4.269011   306A      4.287588   307A      4.287588  
     308A      4.301099   309A      4.301100   310A      4.372206  
     311A      4.372207   312A      4.382401   313A      4.450429  
     314A      4.450429   315A      4.487848   316A      4.487849  
     317A      4.573345   318A      4.573346   319A      4.649331  
     320A      4.664683   321A      4.664696   322A      4.673994  
     323A      4.697709   324A      4.697710   325A      4.720355  
     326A      4.720355   327A      4.720698   328A      4.720699  
     329A      4.769500   330A      4.769501   331A      4.821397  
     332A      4.821398   333A      4.825778   334A      4.935679  
     335A      4.935680   336A      5.038871   337A      5.047722  
     338A      5.102769   339A      5.154802   340A      5.154803  
     341A      5.159787   342A      5.199282   343A      5.199283  
     344A      5.258031   345A      5.258032   346A      5.263572  
     347A      5.263573   348A      5.271917   349A      5.322050  
     350A      5.365399   351A      5.443664   352A      5.443665  
     353A      5.466694   354A      5.673332   355A      5.673333  
     356A      5.694932   357A      5.694933   358A      5.841730  
     359A      5.841732   360A      5.856284   361A      5.871015  
     362A      5.998789   363A      6.094889   364A      6.094890  
     365A      6.199686   366A      6.240494   367A      6.240494  
     368A      6.338709   369A      6.614977   370A      6.614978  
     371A      6.760500   372A      7.321479   373A     24.230737  
     374A     24.401866   375A     24.401867   376A     24.505898  
     377A     24.505900   378A     25.305491   379A     35.540692  
     380A     35.540693   381A     35.628456   382A     43.834695  
     383A    118.979144  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51132077273542

   => Energetics <=

    Nuclear Repulsion Energy =            342.9071465400800207
    One-Electron Energy =               -1522.2143965966276937
    Two-Electron Energy =                 651.7959292838122565
    Total Energy =                       -527.5113207727354165



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -170.0754      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   176.4392      Y:     0.1947      Z:     0.3373

  Dipole Moment: [e a0]
     X:     6.3638      Y:     0.0067      Z:     0.0117     Total:     6.3638

  Dipole Moment: [D]
     X:    16.1752      Y:     0.0171      Z:     0.0296     Total:    16.1752


*** tstop() called on g11 at Thu Nov  8 16:27:58 2018
Module time:
	user time   =      81.13 seconds =       1.35 minutes
	system time =       1.06 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    4359.94 seconds =      72.67 minutes
	system time =      64.33 seconds =       1.07 minutes
	total time  =       1293 seconds =      21.55 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:27:58 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5113207727354165 [Eh]
	 Singles Energy            =      -0.0000000000021448 [Eh]
	 Same-Spin Energy          =      -0.4683324546942859 [Eh]
	 Opposite-Spin Energy      =      -1.2051501278244230 [Eh]
	 Correlation Energy        =      -1.6734825825208537 [Eh]
	 Total Energy              =    -529.1848033552562356 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1561108182314286 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4461801533893075 [Eh]
	 SCS Correlation Energy    =      -1.6022909716228808 [Eh]
	 SCS Total Energy          =    -529.1136117443583089 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:28:03 2018
Module time:
	user time   =      18.18 seconds =       0.30 minutes
	system time =       0.69 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4378.13 seconds =      72.97 minutes
	system time =      65.02 seconds =       1.08 minutes
	total time  =       1298 seconds =      21.63 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18480335525624)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.186607422300        0.000000000000        0.000000000000
        2     -529.184803355256        1.132069208438        1.132069208438

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.6     1.132069
Molecule: Setting geometry variable R to 3.956008
Molecule: Setting geometry variable A to 69.274441


   ===> 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 g11
*** at Thu Nov  8 16:28:04 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00922  C =      0.00922 [cm^-1]
  Rotational constants: A =   2798.52874  B =    276.52239  C =    276.52232 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1984611591E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76910960723592    3.52769e+02   1.38856e-01 
   @DF-RHF iter   1:   -42.14892114394819   -3.94918e+02   5.85460e-02 
   @DF-RHF iter   2:  -252.82780842509965   -2.10679e+02   4.56543e-02 DIIS
   @DF-RHF iter   3:  -293.13675332553976   -4.03089e+01   1.61876e-02 DIIS
   @DF-RHF iter   4:  -296.51386126957243   -3.37711e+00   2.97801e-03 DIIS
   @DF-RHF iter   5:  -296.73571211527980   -2.21851e-01   9.13537e-04 DIIS
   @DF-RHF iter   6:  -296.74308854754412   -7.37643e-03   2.34588e-04 DIIS
   @DF-RHF iter   7:  -296.74355558086137   -4.67033e-04   4.46093e-05 DIIS
   @DF-RHF iter   8:  -296.74357320709964   -1.76262e-05   1.38104e-05 DIIS
   @DF-RHF iter   9:  -296.74357561465183   -2.40755e-06   6.47922e-07 DIIS
   @DF-RHF iter  10:  -296.74357565329217   -3.86403e-08   2.57770e-07 DIIS
   @DF-RHF iter  11:  -296.74357565862749   -5.33532e-09   2.95197e-08 DIIS
   @DF-RHF iter  12:  -296.74357565871941   -9.19158e-11   4.56330e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464582     2A     -5.312767     3A     -5.312767  
       4A     -5.312767     5A     -2.006668     6A     -2.006668  
       7A     -2.006668     8A     -2.006664     9A     -2.006664  
      10A     -0.607670    11A     -0.126061    12A     -0.126061  
      13A     -0.126024  

    Virtual:                                                              

      14A      0.144296    15A      0.164847    16A      0.164848  
      17A      0.179396    18A      0.187658    19A      0.187658  
      20A      0.196364    21A      0.196365    22A      0.228592  
      23A      0.229567    24A      0.266872    25A      0.284337  
      26A      0.284343    27A      0.308723    28A      0.315607  
      29A      0.315608    30A      0.329831    31A      0.334776  
      32A      0.334778    33A      0.347469    34A      0.347480  
      35A      0.349161    36A      0.349185    37A      0.374049  
      38A      0.374053    39A      0.386297    40A      0.397200  
      41A      0.397207    42A      0.399204    43A      0.411581  
      44A      0.429103    45A      0.429611    46A      0.434456  
      47A      0.434460    48A      0.459477    49A      0.462810  
      50A      0.462824    51A      0.464451    52A      0.464452  
      53A      0.472356    54A      0.486803    55A      0.486806  
      56A      0.527893    57A      0.538532    58A      0.538534  
      59A      0.538756    60A      0.538759    61A      0.543287  
      62A      0.565063    63A      0.574629    64A      0.586408  
      65A      0.586423    66A      0.594592    67A      0.594593  
      68A      0.611381    69A      0.615358    70A      0.615378  
      71A      0.629150    72A      0.641968    73A      0.642102  
      74A      0.652036    75A      0.663050    76A      0.663189  
      77A      0.672808    78A      0.673240    79A      0.673496  
      80A      0.673900    81A      0.703079    82A      0.714778  
      83A      0.714851    84A      0.716650    85A      0.716702  
      86A      0.736833    87A      0.745000    88A      0.748589  
      89A      0.748601    90A      0.755821    91A      0.761359  
      92A      0.761392    93A      0.779441    94A      0.779461  
      95A      0.784149    96A      0.811616    97A      0.827087  
      98A      0.853590    99A      0.860162   100A      0.860807  
     101A      0.861244   102A      0.866051   103A      0.866056  
     104A      0.882561   105A      0.882561   106A      0.896178  
     107A      0.925079   108A      0.925187   109A      0.935805  
     110A      0.936512   111A      0.968761   112A      1.013408  
     113A      1.034450   114A      1.034454   115A      1.070413  
     116A      1.090490   117A      1.105060   118A      1.105060  
     119A      1.193580   120A      1.193651   121A      1.221779  
     122A      1.221783   123A      1.222895   124A      1.242468  
     125A      1.292235   126A      1.304053   127A      1.304056  
     128A      1.306531   129A      1.306543   130A      1.308417  
     131A      1.335260   132A      1.359448   133A      1.389756  
     134A      1.412138   135A      1.418740   136A      1.418793  
     137A      1.424003   138A      1.427071   139A      1.427077  
     140A      1.446770   141A      1.446771   142A      1.451386  
     143A      1.479640   144A      1.479640   145A      1.514858  
     146A      1.523354   147A      1.530014   148A      1.531535  
     149A      1.531570   150A      1.532282   151A      1.532284  
     152A      1.586904   153A      1.592478   154A      1.592609  
     155A      1.626348   156A      1.656423   157A      1.656431  
     158A      1.671534   159A      1.686795   160A      1.686797  
     161A      1.697581   162A      1.697581   163A      1.724339  
     164A      1.724363   165A      1.729495   166A      1.729511  
     167A      1.752135   168A      1.752141   169A      1.794369  
     170A      1.794372   171A      1.847476   172A      1.866803  
     173A      1.866809   174A      1.900007   175A      1.945028  
     176A      1.991749   177A      1.993851   178A      1.993851  
     179A      2.002138   180A      2.021803   181A      2.021819  
     182A      2.024576   183A      2.024586   184A      2.090443  
     185A      2.090446   186A      2.117347   187A      2.148710  
     188A      2.148714   189A      2.169646   190A      2.193677  
     191A      2.209388   192A      2.209393   193A      2.224691  
     194A      2.311701   195A      2.318569   196A      2.318614  
     197A      2.409000   198A      2.409002   199A      2.438850  
     200A      2.448736   201A      2.448737   202A      2.462112  
     203A      2.529085   204A      2.529089   205A      2.640336  
     206A      2.720724   207A      2.720725   208A      2.900421  
     209A      2.927055   210A      2.927055   211A      2.935553  
     212A      2.935554   213A      3.404009   214A      3.464150  
     215A      3.588005   216A      3.603890   217A      3.622060  
     218A      3.661406   219A      3.718484   220A      3.718485  
     221A      3.735386   222A      3.735387   223A      3.739652  
     224A      3.739653   225A      3.740222   226A      3.750153  
     227A      3.760023   228A      3.766592   229A      3.766593  
     230A      3.804326   231A      3.804328   232A      3.813132  
     233A      3.864413   234A      3.864416   235A      3.913232  
     236A      3.913233   237A      4.004757   238A      4.067225  
     239A      4.067225   240A      4.152852   241A      4.152853  
     242A      4.166932   243A      4.177532   244A      4.219495  
     245A      4.219496   246A      4.251277   247A      4.251278  
     248A      4.256540   249A      4.256541   250A      4.272101  
     251A      4.282721   252A      4.282722   253A      4.320201  
     254A      4.325182   255A      4.365893   256A      4.365893  
     257A      4.382593   258A      4.385769   259A      4.385770  
     260A      4.388463   261A      4.403197   262A      4.403198  
     263A      4.414557   264A      4.428420   265A      4.428421  
     266A      4.461524   267A      4.461524   268A      4.486495  
     269A      4.633789   270A      4.658139   271A      4.658139  
     272A      4.687277   273A      4.721422   274A      4.724580  
     275A      4.724581   276A      4.804925   277A      4.804925  
     278A      4.814721   279A      4.814722   280A      4.831111  
     281A      4.834444   282A      4.839045   283A      4.841047  
     284A      4.841051   285A      4.851282   286A      4.857360  
     287A      4.858005   288A      4.858006   289A      4.904633  
     290A      4.904633   291A      4.952257   292A      4.983025  
     293A      4.983026   294A      4.996372   295A      4.997501  
     296A      4.997521   297A      5.023653   298A      5.023653  
     299A      5.037597   300A      5.116509   301A      5.116510  
     302A      5.131012   303A      5.139373   304A      5.149265  
     305A      5.149266   306A      5.167272   307A      5.167272  
     308A      5.194566   309A      5.200315   310A      5.200316  
     311A      5.224014   312A      5.277963   313A      5.277967  
     314A      5.331318   315A      5.331318   316A      5.376397  
     317A      5.452399   318A      5.492642   319A      5.492642  
     320A      5.570433   321A      5.570434   322A      5.627036  
     323A      5.627037   324A      5.669015   325A      5.669017  
     326A      5.676238   327A      5.770246   328A      5.869016  
     329A      5.933109   330A      6.022483   331A      6.022484  
     332A      6.034637   333A      6.034637   334A      6.059592  
     335A      6.149062   336A      6.149064   337A      6.161474  
     338A      6.252018   339A      6.252019   340A      6.275339  
     341A      6.395903   342A      6.490310   343A      6.490310  
     344A      6.513065   345A      6.538222   346A      6.630216  
     347A      6.630220   348A      7.193321   349A      7.193321  
     350A      7.236551   351A      7.236552   352A      7.267331  
     353A      7.275013   354A      7.432907   355A      7.432908  
     356A      7.702489   357A      7.834467   358A      7.846299  
     359A      7.846303   360A      7.915583   361A      8.053196  
     362A      8.053197   363A      8.150430   364A      8.150433  
     365A      8.515628   366A      8.552301   367A     10.933758  
     368A     11.112804   369A     11.112806   370A     11.126121  
     371A     11.126121   372A     11.743599   373A     35.527812  
     374A     35.527813   375A     35.607291   376A     43.813775  
     377A     66.775286   378A     66.956427   379A     66.956428  
     380A     67.072732   381A     67.072734   382A     67.919299  
     383A    118.968938  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357565871941

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430902491633788
    Two-Electron Energy =                 227.8995145904439426
    Total Energy =                       -296.7435756587194646



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -174.7997      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   181.7937      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     6.9940      Y:     0.0075      Z:     0.0130     Total:     6.9941

  Dipole Moment: [D]
     X:    17.7771      Y:     0.0191      Z:     0.0331     Total:    17.7771


*** tstop() called on g11 at Thu Nov  8 16:28:22 2018
Module time:
	user time   =      60.42 seconds =       1.01 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4439.29 seconds =      73.99 minutes
	system time =      65.50 seconds =       1.09 minutes
	total time  =       1317 seconds =      21.95 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:28:22 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435756587194078 [Eh]
	 Singles Energy            =      -0.0000000000001485 [Eh]
	 Same-Spin Energy          =      -0.2122457171887067 [Eh]
	 Opposite-Spin Energy      =      -0.3819932679981699 [Eh]
	 Correlation Energy        =      -0.5942389851870252 [Eh]
	 Total Energy              =    -297.3378146439064267 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707485723962356 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4583919215978038 [Eh]
	 SCS Correlation Energy    =      -0.5291404939941879 [Eh]
	 SCS Total Energy          =    -297.2727161527135991 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:28:26 2018
Module time:
	user time   =      12.94 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4452.23 seconds =      74.20 minutes
	system time =      65.95 seconds =       1.10 minutes
	total time  =       1321 seconds =      22.02 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33781464390643)

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


*** tstart() called on g11
*** at Thu Nov  8 16:28:26 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00922  C =      0.00922 [cm^-1]
  Rotational constants: A =   2798.52874  B =    276.52239  C =    276.52232 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1984611591E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25060830923798   -2.35251e+02   2.56914e-02 
   @DF-RHF iter   1:  -230.69419469154241    4.55641e+00   1.70782e-03 
   @DF-RHF iter   2:  -230.77532393325905   -8.11292e-02   4.68994e-04 DIIS
   @DF-RHF iter   3:  -230.78122312410386   -5.89919e-03   1.67534e-04 DIIS
   @DF-RHF iter   4:  -230.78208760955113   -8.64485e-04   5.16599e-05 DIIS
   @DF-RHF iter   5:  -230.78217731587102   -8.97063e-05   1.20638e-05 DIIS
   @DF-RHF iter   6:  -230.78218701243082   -9.69656e-06   3.36608e-06 DIIS
   @DF-RHF iter   7:  -230.78218780705066   -7.94620e-07   6.14305e-07 DIIS
   @DF-RHF iter   8:  -230.78218783260161   -2.55509e-08   1.36283e-07 DIIS
   @DF-RHF iter   9:  -230.78218783347756   -8.75957e-10   5.46097e-08 DIIS
   @DF-RHF iter  10:  -230.78218783357374   -9.61791e-11   6.19245e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241737     2A    -11.241202     3A    -11.241202  
       4A    -11.240041     5A    -11.240041     6A    -11.239472  
       7A     -1.141574     8A     -1.009172     9A     -1.009172  
      10A     -0.819923    11A     -0.819923    12A     -0.702558  
      13A     -0.642940    14A     -0.614227    15A     -0.584493  
      16A     -0.584493    17A     -0.497102    18A     -0.493716  
      19A     -0.493716    20A     -0.334822    21A     -0.334822  

    Virtual:                                                              

      22A      0.044399    23A      0.054083    24A      0.054083  
      25A      0.072146    26A      0.097400    27A      0.097401  
      28A      0.106388    29A      0.106388    30A      0.109330  
      31A      0.112603    32A      0.112604    33A      0.136185  
      34A      0.155424    35A      0.192257    36A      0.192260  
      37A      0.199995    38A      0.206850    39A      0.206850  
      40A      0.212392    41A      0.213071    42A      0.213085  
      43A      0.238470    44A      0.238476    45A      0.245056  
      46A      0.245071    47A      0.247112    48A      0.266274  
      49A      0.276278    50A      0.289704    51A      0.289739  
      52A      0.298333    53A      0.307644    54A      0.315766  
      55A      0.315780    56A      0.324018    57A      0.324021  
      58A      0.335557    59A      0.335557    60A      0.342434  
      61A      0.342435    62A      0.353092    63A      0.353093  
      64A      0.389383    65A      0.394626    66A      0.399818  
      67A      0.399900    68A      0.410266    69A      0.424429  
      70A      0.424436    71A      0.433976    72A      0.438162  
      73A      0.439054    74A      0.439055    75A      0.465026  
      76A      0.465047    77A      0.473863    78A      0.484377  
      79A      0.484413    80A      0.492431    81A      0.492432  
      82A      0.506582    83A      0.506589    84A      0.520467  
      85A      0.524702    86A      0.543998    87A      0.566121  
      88A      0.566245    89A      0.571218    90A      0.571242  
      91A      0.577563    92A      0.586647    93A      0.586666  
      94A      0.606710    95A      0.607019    96A      0.621640  
      97A      0.621689    98A      0.632041    99A      0.633019  
     100A      0.633924   101A      0.640657   102A      0.663467  
     103A      0.663469   104A      0.671315   105A      0.676873  
     106A      0.696499   107A      0.720089   108A      0.720089  
     109A      0.741169   110A      0.741190   111A      0.776205  
     112A      0.778594   113A      0.778669   114A      0.800891  
     115A      0.807155   116A      0.813912   117A      0.818184  
     118A      0.827754   119A      0.827764   120A      0.840571  
     121A      0.840589   122A      0.850582   123A      0.850608  
     124A      0.861121   125A      0.876575   126A      0.876586  
     127A      0.883933   128A      0.883967   129A      0.888402  
     130A      0.905976   131A      0.906935   132A      0.908993  
     133A      0.927461   134A      0.928214   135A      0.965853  
     136A      0.988865   137A      0.988865   138A      1.005215  
     139A      1.077270   140A      1.082881   141A      1.087569  
     142A      1.087569   143A      1.107889   144A      1.125132  
     145A      1.125135   146A      1.133558   147A      1.135098  
     148A      1.139686   149A      1.182760   150A      1.250618  
     151A      1.250618   152A      1.255724   153A      1.272207  
     154A      1.285608   155A      1.334011   156A      1.388078  
     157A      1.388079   158A      1.399944   159A      1.399946  
     160A      1.415988   161A      1.416066   162A      1.436393  
     163A      1.436405   164A      1.534010   165A      1.542771  
     166A      1.542772   167A      1.564043   168A      1.619201  
     169A      1.619202   170A      1.659217   171A      1.659217  
     172A      1.666008   173A      1.666023   174A      1.704633  
     175A      1.722563   176A      1.722566   177A      1.806521  
     178A      1.806522   179A      1.816566   180A      1.876501  
     181A      1.889996   182A      1.922474   183A      1.955805  
     184A      1.955935   185A      1.979462   186A      1.979462  
     187A      1.981986   188A      1.995220   189A      1.995220  
     190A      2.004923   191A      2.004955   192A      2.007331  
     193A      2.017205   194A      2.025224   195A      2.025225  
     196A      2.089164   197A      2.089184   198A      2.097507  
     199A      2.098899   200A      2.117537   201A      2.144464  
     202A      2.144486   203A      2.189139   204A      2.189140  
     205A      2.193507   206A      2.218511   207A      2.218701  
     208A      2.218702   209A      2.347045   210A      2.347048  
     211A      2.363701   212A      2.363705   213A      2.370405  
     214A      2.397681   215A      2.397681   216A      2.430153  
     217A      2.430155   218A      2.455045   219A      2.514971  
     220A      2.526939   221A      2.630013   222A      2.678090  
     223A      2.678093   224A      2.683411   225A      2.693955  
     226A      2.693955   227A      2.817931   228A      2.817933  
     229A      2.871682   230A      2.948589   231A      3.009810  
     232A      3.009810   233A      3.020241   234A      3.067106  
     235A      3.067106   236A      3.091240   237A      3.116046  
     238A      3.116047   239A      3.186562   240A      3.186562  
     241A      3.227522   242A      3.250876   243A      3.250877  
     244A      3.343653   245A      3.374235   246A      3.379746  
     247A      3.379746   248A      3.425684   249A      3.438012  
     250A      3.438012   251A      3.452369   252A      3.452372  
     253A      3.461834   254A      3.477225   255A      3.477225  
     256A      3.503485   257A      3.503485   258A      3.504356  
     259A      3.555187   260A      3.555194   261A      3.638515  
     262A      3.638515   263A      3.690663   264A      3.696522  
     265A      3.707525   266A      3.707526   267A      3.712372  
     268A      3.747834   269A      3.747835   270A      3.757821  
     271A      3.757821   272A      3.774117   273A      3.798369  
     274A      3.821668   275A      3.821677   276A      3.846333  
     277A      3.846334   278A      3.934543   279A      3.950807  
     280A      3.956503   281A      4.008246   282A      4.008249  
     283A      4.028059   284A      4.054777   285A      4.067825  
     286A      4.072334   287A      4.072335   288A      4.112550  
     289A      4.146994   290A      4.166635   291A      4.166635  
     292A      4.180886   293A      4.180886   294A      4.251944  
     295A      4.251945   296A      4.256332   297A      4.302671  
     298A      4.329976   299A      4.329977   300A      4.365933  
     301A      4.365934   302A      4.453248   303A      4.453249  
     304A      4.532086   305A      4.546470   306A      4.546923  
     307A      4.557541   308A      4.577548   309A      4.577549  
     310A      4.597920   311A      4.597920   312A      4.597953  
     313A      4.597954   314A      4.650779   315A      4.650780  
     316A      4.701243   317A      4.701244   318A      4.706783  
     319A      4.815659   320A      4.815663   321A      4.915674  
     322A      4.947148   323A      5.035591   324A      5.035593  
     325A      5.041450   326A      5.078593   327A      5.078594  
     328A      5.135960   329A      5.135961   330A      5.141528  
     331A      5.141529   332A      5.149181   333A      5.202695  
     334A      5.245621   335A      5.323030   336A      5.323031  
     337A      5.347704   338A      5.554041   339A      5.554042  
     340A      5.575951   341A      5.575951   342A      5.720214  
     343A      5.720216   344A      5.735937   345A      5.749986  
     346A      5.879628   347A      5.974786   348A      5.974790  
     349A      6.076810   350A      6.120267   351A      6.120267  
     352A      6.217142   353A      6.494484   354A      6.494485  
     355A      6.640154   356A      7.200666   357A     10.184722  
     358A     10.184722   359A     10.205407   360A     10.211970  
     361A     10.215598   362A     10.215599   363A     10.226970  
     364A     10.230872   365A     10.230873   366A     10.293212  
     367A     12.706875   368A     12.706876   369A     12.763772  
     370A     12.765565   371A     12.765568   372A     17.102670  
     373A     24.104970   374A     24.279843   375A     24.279843  
     376A     24.383639   377A     24.383641   378A     25.183431  
     379A     84.173235   380A     84.173236   381A     84.266157  
     382A     88.294723   383A    289.076113  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218783357374

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7023968394896656
    Two-Electron Energy =                 277.3248464978831862
    Total Energy =                       -230.7821878335737438



Properties 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:     0.0013      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0013      Y:     0.0000      Z:     0.0000     Total:     0.0013

  Dipole Moment: [D]
     X:     0.0033      Y:     0.0000      Z:     0.0000     Total:     0.0033


*** tstop() called on g11 at Thu Nov  8 16:28:44 2018
Module time:
	user time   =      59.31 seconds =       0.99 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4511.57 seconds =      75.19 minutes
	system time =      66.65 seconds =       1.11 minutes
	total time  =       1339 seconds =      22.32 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:28:44 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821878335737438 [Eh]
	 Singles Energy            =      -0.0000000000001382 [Eh]
	 Same-Spin Energy          =      -0.2501859743057833 [Eh]
	 Opposite-Spin Energy      =      -0.8159313000854713 [Eh]
	 Correlation Energy        =      -1.0661172743913927 [Eh]
	 Total Energy              =    -231.8483051079651318 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833953247685944 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9791175601025656 [Eh]
	 SCS Correlation Energy    =      -1.0625128848712981 [Eh]
	 SCS Total Energy          =    -231.8447007184450399 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:28:48 2018
Module time:
	user time   =      14.65 seconds =       0.24 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4526.23 seconds =      75.44 minutes
	system time =      67.17 seconds =       1.12 minutes
	total time  =       1343 seconds =      22.38 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84830510796513)

   ==> 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 g11
*** at Thu Nov  8 16:28:48 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00922  C =      0.00922 [cm^-1]
  Rotational constants: A =   2798.52874  B =    276.52239  C =    276.52232 [MHz]
  Nuclear repulsion =  339.669207357661492

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1984611591E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60655433780708    9.56066e+01   1.37639e-01 
   @DF-RHF iter   1:  -310.04497707259276   -4.05652e+02   5.60160e-02 
   @DF-RHF iter   2:  -111.01140977264029    1.99034e+02   8.23263e-02 DIIS
   @DF-RHF iter   3:  -395.38739810540784   -2.84376e+02   8.80720e-02 DIIS
   @DF-RHF iter   4:  -452.86231568616148   -5.74749e+01   6.57479e-02 DIIS
   @DF-RHF iter   5:  -522.21774079518377   -6.93554e+01   2.04009e-02 DIIS
   @DF-RHF iter   6:  -517.74747387450077    4.47027e+00   1.46557e-02 DIIS
   @DF-RHF iter   7:  -519.71221004703921   -1.96474e+00   1.35045e-02 DIIS
   @DF-RHF iter   8:  -527.16215479774985   -7.44994e+00   3.76987e-03 DIIS
   @DF-RHF iter   9:  -527.49710077511656   -3.34946e-01   9.20286e-04 DIIS
   @DF-RHF iter  10:  -527.51068928601103   -1.35885e-02   3.77243e-04 DIIS
   @DF-RHF iter  11:  -527.51290311840319   -2.21383e-03   1.23481e-04 DIIS
   @DF-RHF iter  12:  -527.51339001749307   -4.86899e-04   2.94258e-05 DIIS
   @DF-RHF iter  13:  -527.51342728032080   -3.72628e-05   7.10111e-06 DIIS
   @DF-RHF iter  14:  -527.51342914296822   -1.86265e-06   2.37768e-06 DIIS
   @DF-RHF iter  15:  -527.51342933973604   -1.96768e-07   1.00131e-06 DIIS
   @DF-RHF iter  16:  -527.51342937553522   -3.57992e-08   3.13730e-07 DIIS
   @DF-RHF iter  17:  -527.51342938092193   -5.38671e-09   7.38375e-08 DIIS
   @DF-RHF iter  18:  -527.51342938129824   -3.76303e-10   2.76661e-08 DIIS
   @DF-RHF iter  19:  -527.51342938134701   -4.87717e-11   7.40610e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.121701     2A    -11.121165     3A    -11.121164  
       4A    -11.120005     5A    -11.120005     6A    -11.119436  
       7A     -7.459071     8A     -5.307393     9A     -5.307393  
      10A     -5.307056    11A     -2.001466    12A     -2.001466  
      13A     -2.001089    14A     -2.001089    15A     -2.000965  
      16A     -1.019586    17A     -0.888200    18A     -0.888199  
      19A     -0.700193    20A     -0.700193    21A     -0.604802  
      22A     -0.583258    23A     -0.525292    24A     -0.493776  
      25A     -0.465485    26A     -0.465484    27A     -0.375121  
      28A     -0.375121    29A     -0.374186    30A     -0.213181  
      31A     -0.213180    32A     -0.121818    33A     -0.121818  
      34A     -0.121091  

    Virtual:                                                              

      35A      0.174078    36A      0.178086    37A      0.178087  
      38A      0.179903    39A      0.193099    40A      0.193100  
      41A      0.199748    42A      0.199749    43A      0.227699  
      44A      0.233395    45A      0.233395    46A      0.252175  
      47A      0.289444    48A      0.298470    49A      0.298478  
      50A      0.312850    51A      0.338490    52A      0.338499  
      53A      0.344602    54A      0.344603    55A      0.352058  
      56A      0.352063    57A      0.374652    58A      0.386361  
      59A      0.391150    60A      0.391192    61A      0.397697  
      62A      0.403983    63A      0.411613    64A      0.418986  
      65A      0.418995    66A      0.425117    67A      0.425119  
      68A      0.436249    69A      0.436250    70A      0.441525  
      71A      0.441526    72A      0.465970    73A      0.465970  
      74A      0.491657    75A      0.491938    76A      0.512740  
      77A      0.515301    78A      0.515311    79A      0.522321  
      80A      0.528327    81A      0.535488    82A      0.535499  
      83A      0.548298    84A      0.551430    85A      0.551435  
      86A      0.562761    87A      0.583739    88A      0.588327  
      89A      0.588359    90A      0.591355    91A      0.591411  
      92A      0.615797    93A      0.615823    94A      0.629921  
      95A      0.641871    96A      0.641872    97A      0.643533  
      98A      0.658177    99A      0.673720   100A      0.673809  
     101A      0.679658   102A      0.679730   103A      0.690704  
     104A      0.698844   105A      0.698849   106A      0.701797  
     107A      0.701883   108A      0.727440   109A      0.727447  
     110A      0.733133   111A      0.733143   112A      0.752211  
     113A      0.764469   114A      0.764490   115A      0.771697  
     116A      0.774548   117A      0.775502   118A      0.775545  
     119A      0.784366   120A      0.809295   121A      0.851262  
     122A      0.878198   123A      0.878207   124A      0.913679  
     125A      0.921456   126A      0.925103   127A      0.925113  
     128A      0.929611   129A      0.945646   130A      0.945690  
     131A      0.957862   132A      0.957903   133A      0.963545  
     134A      0.963608   135A      0.963623   136A      0.999484  
     137A      0.999511   138A      1.003251   139A      1.019970  
     140A      1.020046   141A      1.026906   142A      1.042210  
     143A      1.043039   144A      1.079157   145A      1.087423  
     146A      1.100303   147A      1.100311   148A      1.108091  
     149A      1.196562   150A      1.196862   151A      1.205399  
     152A      1.205400   153A      1.228840   154A      1.232437  
     155A      1.232440   156A      1.252006   157A      1.253515  
     158A      1.258022   159A      1.315223   160A      1.353321  
     161A      1.353322   162A      1.354084   163A      1.386659  
     164A      1.393123   165A      1.399389   166A      1.399390  
     167A      1.404427   168A      1.419050   169A      1.433275  
     170A      1.433338   171A      1.491665   172A      1.505485  
     173A      1.505488   174A      1.535952   175A      1.536023  
     176A      1.549763   177A      1.549779   178A      1.552475  
     179A      1.552475   180A      1.650394   181A      1.670083  
     182A      1.670084   183A      1.679190   184A      1.741991  
     185A      1.741993   186A      1.758119   187A      1.758119  
     188A      1.780493   189A      1.780494   190A      1.787463  
     191A      1.787475   192A      1.818109   193A      1.840451  
     194A      1.840454   195A      1.869091   196A      1.934585  
     197A      1.936031   198A      1.936032   199A      1.996369  
     200A      2.009968   201A      2.034865   202A      2.056032  
     203A      2.056033   204A      2.073516   205A      2.073666  
     206A      2.078370   207A      2.078371   208A      2.131390  
     209A      2.131390   210A      2.149241   211A      2.205393  
     212A      2.205433   213A      2.212694   214A      2.247126  
     215A      2.284125   216A      2.284137   217A      2.311176  
     218A      2.312990   219A      2.312991   220A      2.324075  
     221A      2.324075   222A      2.334364   223A      2.479243  
     224A      2.479248   225A      2.516161   226A      2.516161  
     227A      2.576976   228A      2.592576   229A      2.639198  
     230A      2.747930   231A      2.799352   232A      2.799356  
     233A      2.804622   234A      2.814625   235A      2.814626  
     236A      2.935212   237A      2.935214   238A      2.990343  
     239A      3.068901   240A      3.129786   241A      3.129786  
     242A      3.140193   243A      3.185597   244A      3.185597  
     245A      3.206910   246A      3.235972   247A      3.235972  
     248A      3.302346   249A      3.302347   250A      3.344448  
     251A      3.368141   252A      3.368143   253A      3.461872  
     254A      3.495310   255A      3.500816   256A      3.500816  
     257A      3.537689   258A      3.557301   259A      3.557301  
     260A      3.568833   261A      3.568836   262A      3.577090  
     263A      3.593863   264A      3.593863   265A      3.621785  
     266A      3.621785   267A      3.624199   268A      3.674059  
     269A      3.674067   270A      3.754801   271A      3.754817  
     272A      3.754821   273A      3.765879   274A      3.768359  
     275A      3.768360   276A      3.779203   277A      3.779204  
     278A      3.799878   279A      3.811908   280A      3.819122  
     281A      3.829031   282A      3.829032   283A      3.831953  
     284A      3.874797   285A      3.874797   286A      3.892391  
     287A      3.898120   288A      3.898120   289A      3.922480  
     290A      3.944021   291A      3.944029   292A      3.965292  
     293A      3.965293   294A      4.054409   295A      4.069200  
     296A      4.077392   297A      4.127619   298A      4.127622  
     299A      4.145940   300A      4.172989   301A      4.186145  
     302A      4.191644   303A      4.191645   304A      4.232803  
     305A      4.267900   306A      4.285404   307A      4.285404  
     308A      4.298866   309A      4.298866   310A      4.370147  
     311A      4.370148   312A      4.376854   313A      4.447899  
     314A      4.447899   315A      4.483098   316A      4.483098  
     317A      4.571342   318A      4.571343   319A      4.647590  
     320A      4.662916   321A      4.662930   322A      4.668367  
     323A      4.695857   324A      4.695858   325A      4.718313  
     326A      4.718314   327A      4.718457   328A      4.718458  
     329A      4.767219   330A      4.767219   331A      4.818596  
     332A      4.818597   333A      4.824208   334A      4.933670  
     335A      4.933674   336A      5.036905   337A      5.042500  
     338A      5.085655   339A      5.152998   340A      5.152999  
     341A      5.158027   342A      5.196848   343A      5.196849  
     344A      5.255800   345A      5.255801   346A      5.261368  
     347A      5.261369   348A      5.269935   349A      5.320205  
     350A      5.363760   351A      5.441474   352A      5.441475  
     353A      5.464875   354A      5.671504   355A      5.671505  
     356A      5.692967   357A      5.692968   358A      5.838218  
     359A      5.838220   360A      5.853129   361A      5.869118  
     362A      5.997915   363A      6.093022   364A      6.093026  
     365A      6.197710   366A      6.238425   367A      6.238425  
     368A      6.336545   369A      6.613052   370A      6.613053  
     371A      6.759167   372A      7.319574   373A     24.224683  
     374A     24.399879   375A     24.399880   376A     24.503727  
     377A     24.503729   378A     25.303428   379A     35.533235  
     380A     35.533236   381A     35.612797   382A     43.819116  
     383A    118.974554  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51342938134701

   => Energetics <=

    Nuclear Repulsion Energy =            339.6692073576614916
    One-Electron Energy =               -1515.6443802660951405
    Two-Electron Energy =                 648.4617435270866963
    Total Energy =                       -527.5134293813470094



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -174.7997      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   181.3495      Y:     0.1948      Z:     0.3374

  Dipole Moment: [e a0]
     X:     6.5498      Y:     0.0068      Z:     0.0117     Total:     6.5499

  Dipole Moment: [D]
     X:    16.6480      Y:     0.0172      Z:     0.0298     Total:    16.6481


*** tstop() called on g11 at Thu Nov  8 16:29:11 2018
Module time:
	user time   =      79.13 seconds =       1.32 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    4605.40 seconds =      76.76 minutes
	system time =      68.22 seconds =       1.14 minutes
	total time  =       1366 seconds =      22.77 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:29:11 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5134293813470094 [Eh]
	 Singles Energy            =      -0.0000000000007317 [Eh]
	 Same-Spin Energy          =      -0.4675361171030172 [Eh]
	 Opposite-Spin Energy      =      -1.2040203163030032 [Eh]
	 Correlation Energy        =      -1.6715564334067521 [Eh]
	 Total Energy              =    -529.1849858147537589 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1558453723676724 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4448243795636038 [Eh]
	 SCS Correlation Energy    =      -1.6006697519320079 [Eh]
	 SCS Total Energy          =    -529.1140991332790691 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:29:17 2018
Module time:
	user time   =      18.36 seconds =       0.31 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    4623.76 seconds =      77.06 minutes
	system time =      68.83 seconds =       1.15 minutes
	total time  =       1372 seconds =      22.87 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18498581475376)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.186119751872        0.000000000000        0.000000000000
        2     -529.184985814754        0.711556313786        0.711556313786

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.7     0.711556
Molecule: Setting geometry variable R to 4.049691
Molecule: Setting geometry variable A to 69.775141


   ===> 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 g11
*** at Thu Nov  8 16:29:17 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00877  C =      0.00877 [cm^-1]
  Rotational constants: A =   2798.52837  B =    262.83458  C =    262.83453 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1978109591E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76271341842209    3.52763e+02   1.38381e-01 
   @DF-RHF iter   1:   -41.19123103285074   -3.93954e+02   5.71027e-02 
   @DF-RHF iter   2:  -252.83384292896406   -2.11643e+02   4.56400e-02 DIIS
   @DF-RHF iter   3:  -292.77843889070834   -3.99446e+01   1.70925e-02 DIIS
   @DF-RHF iter   4:  -296.41280142781727   -3.63436e+00   3.74798e-03 DIIS
   @DF-RHF iter   5:  -296.73524175627352   -3.22440e-01   9.52713e-04 DIIS
   @DF-RHF iter   6:  -296.74299516849999   -7.75341e-03   2.59704e-04 DIIS
   @DF-RHF iter   7:  -296.74355608414680   -5.60916e-04   4.60368e-05 DIIS
   @DF-RHF iter   8:  -296.74357446333346   -1.83792e-05   1.46431e-05 DIIS
   @DF-RHF iter   9:  -296.74357711413836   -2.65080e-06   6.51878e-07 DIIS
   @DF-RHF iter  10:  -296.74357715202439   -3.78860e-08   2.62335e-07 DIIS
   @DF-RHF iter  11:  -296.74357715775011   -5.72572e-09   3.35784e-08 DIIS
   @DF-RHF iter  12:  -296.74357715786829   -1.18177e-10   5.27400e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464584     2A     -5.312769     3A     -5.312769  
       4A     -5.312769     5A     -2.006669     6A     -2.006669  
       7A     -2.006669     8A     -2.006666     9A     -2.006666  
      10A     -0.607672    11A     -0.126064    12A     -0.126064  
      13A     -0.126027  

    Virtual:                                                              

      14A      0.142846    15A      0.163685    16A      0.163685  
      17A      0.180300    18A      0.187809    19A      0.187809  
      20A      0.195484    21A      0.195484    22A      0.227575  
      23A      0.229281    24A      0.264063    25A      0.283082  
      26A      0.283082    27A      0.306388    28A      0.313738  
      29A      0.313738    30A      0.328500    31A      0.334554  
      32A      0.334555    33A      0.346374    34A      0.346374  
      35A      0.346796    36A      0.346796    37A      0.372755  
      38A      0.372755    39A      0.382621    40A      0.394965  
      41A      0.394966    42A      0.396152    43A      0.411573  
      44A      0.427825    45A      0.427833    46A      0.432118  
      47A      0.432118    48A      0.456073    49A      0.459497  
      50A      0.459499    51A      0.463592    52A      0.463592  
      53A      0.470179    54A      0.485634    55A      0.485634  
      56A      0.526514    57A      0.536829    58A      0.536830  
      59A      0.537462    60A      0.537462    61A      0.542206  
      62A      0.563108    63A      0.569640    64A      0.583157  
      65A      0.583158    66A      0.592506    67A      0.592507  
      68A      0.610133    69A      0.614725    70A      0.614725  
      71A      0.628948    72A      0.640307    73A      0.640307  
      74A      0.652843    75A      0.662704    76A      0.662704  
      77A      0.668924    78A      0.668925    79A      0.672458  
      80A      0.672459    81A      0.703981    82A      0.713166  
      83A      0.713168    84A      0.715924    85A      0.715924  
      86A      0.728925    87A      0.740824    88A      0.744669  
      89A      0.744671    90A      0.753260    91A      0.758443  
      92A      0.758449    93A      0.773694    94A      0.773699  
      95A      0.783066    96A      0.816587    97A      0.825521  
      98A      0.857003    99A      0.857004   100A      0.859161  
     101A      0.859654   102A      0.860716   103A      0.860716  
     104A      0.880795   105A      0.880795   106A      0.893588  
     107A      0.923490   108A      0.923491   109A      0.931799  
     110A      0.931800   111A      0.959252   112A      1.009404  
     113A      1.032730   114A      1.032730   115A      1.065678  
     116A      1.088807   117A      1.104679   118A      1.104680  
     119A      1.190767   120A      1.190767   121A      1.200368  
     122A      1.214479   123A      1.214484   124A      1.229187  
     125A      1.289627   126A      1.299283   127A      1.305352  
     128A      1.305352   129A      1.305648   130A      1.305648  
     131A      1.334053   132A      1.350624   133A      1.388531  
     134A      1.409308   135A      1.415010   136A      1.416573  
     137A      1.416576   138A      1.418954   139A      1.418958  
     140A      1.442347   141A      1.442347   142A      1.448361  
     143A      1.478490   144A      1.478490   145A      1.512549  
     146A      1.520405   147A      1.525808   148A      1.525810  
     149A      1.526784   150A      1.526786   151A      1.527800  
     152A      1.574338   153A      1.586631   154A      1.586631  
     155A      1.629644   156A      1.654019   157A      1.654019  
     158A      1.669043   159A      1.684243   160A      1.684244  
     161A      1.696185   162A      1.696185   163A      1.722271  
     164A      1.722271   165A      1.726660   166A      1.726660  
     167A      1.749058   168A      1.749058   169A      1.779107  
     170A      1.779110   171A      1.845451   172A      1.859766  
     173A      1.859772   174A      1.891233   175A      1.924669  
     176A      1.980267   177A      1.989686   178A      1.989686  
     179A      2.000210   180A      2.019303   181A      2.019303  
     182A      2.023004   183A      2.023005   184A      2.083346  
     185A      2.083347   186A      2.114692   187A      2.139077  
     188A      2.139081   189A      2.152669   190A      2.191469  
     191A      2.203072   192A      2.203075   193A      2.222188  
     194A      2.309909   195A      2.315631   196A      2.315631  
     197A      2.406001   198A      2.406002   199A      2.436357  
     200A      2.445387   201A      2.445387   202A      2.458590  
     203A      2.525450   204A      2.525450   205A      2.634523  
     206A      2.718079   207A      2.718079   208A      2.895544  
     209A      2.924297   210A      2.924298   211A      2.932724  
     212A      2.932725   213A      3.401357   214A      3.461249  
     215A      3.584872   216A      3.601193   217A      3.619192  
     218A      3.657086   219A      3.715097   220A      3.715098  
     221A      3.734128   222A      3.734141   223A      3.734340  
     224A      3.738261   225A      3.738261   226A      3.749872  
     227A      3.758363   228A      3.763687   229A      3.763687  
     230A      3.796429   231A      3.796440   232A      3.798314  
     233A      3.861207   234A      3.861207   235A      3.905471  
     236A      3.905472   237A      4.001793   238A      4.063832  
     239A      4.063832   240A      4.149746   241A      4.149747  
     242A      4.160096   243A      4.175121   244A      4.213826  
     245A      4.213826   246A      4.248501   247A      4.248501  
     248A      4.253084   249A      4.253085   250A      4.269524  
     251A      4.280074   252A      4.280074   253A      4.316134  
     254A      4.322158   255A      4.363020   256A      4.363020  
     257A      4.378030   258A      4.381781   259A      4.381781  
     260A      4.385807   261A      4.398578   262A      4.398578  
     263A      4.412327   264A      4.425097   265A      4.425098  
     266A      4.455775   267A      4.455775   268A      4.481473  
     269A      4.631354   270A      4.654986   271A      4.654987  
     272A      4.684680   273A      4.715394   274A      4.722117  
     275A      4.722117   276A      4.801093   277A      4.801093  
     278A      4.812180   279A      4.812180   280A      4.828864  
     281A      4.831580   282A      4.831580   283A      4.831710  
     284A      4.836157   285A      4.840855   286A      4.854620  
     287A      4.854845   288A      4.854846   289A      4.902140  
     290A      4.902140   291A      4.950805   292A      4.980465  
     293A      4.980466   294A      4.993568   295A      4.993572  
     296A      4.995522   297A      5.020893   298A      5.020894  
     299A      5.035571   300A      5.113879   301A      5.113880  
     302A      5.128948   303A      5.136307   304A      5.146032  
     305A      5.146033   306A      5.156058   307A      5.164704  
     308A      5.164704   309A      5.196780   310A      5.196781  
     311A      5.220309   312A      5.267640   313A      5.267642  
     314A      5.328839   315A      5.328839   316A      5.373564  
     317A      5.449631   318A      5.489418   319A      5.489418  
     320A      5.566523   321A      5.566523   322A      5.624373  
     323A      5.624374   324A      5.666095   325A      5.666095  
     326A      5.670229   327A      5.767700   328A      5.866108  
     329A      5.930596   330A      6.019668   331A      6.019669  
     332A      6.031574   333A      6.031575   334A      6.056944  
     335A      6.146415   336A      6.146417   337A      6.158452  
     338A      6.249542   339A      6.249542   340A      6.270654  
     341A      6.392898   342A      6.486499   343A      6.486499  
     344A      6.510150   345A      6.535534   346A      6.627357  
     347A      6.627358   348A      7.190514   349A      7.190515  
     350A      7.232245   351A      7.232246   352A      7.264357  
     353A      7.272673   354A      7.428780   355A      7.428781  
     356A      7.699263   357A      7.831359   358A      7.843426  
     359A      7.843430   360A      7.912698   361A      8.050217  
     362A      8.050217   363A      8.147597   364A      8.147600  
     365A      8.512438   366A      8.549560   367A     10.929331  
     368A     11.109733   369A     11.109735   370A     11.123176  
     371A     11.123176   372A     11.740632   373A     35.522374  
     374A     35.522374   375A     35.595379   376A     43.800593  
     377A     66.769836   378A     66.953428   379A     66.953428  
     380A     67.069434   381A     67.069436   382A     67.916289  
     383A    118.965563  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357715786829

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430404632860700
    Two-Electron Energy =                 227.8994633054177825
    Total Energy =                       -296.7435771578682875



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -179.5240      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   186.7072      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     7.1832      Y:     0.0075      Z:     0.0130     Total:     7.1832

  Dipole Moment: [D]
     X:    18.2579      Y:     0.0191      Z:     0.0331     Total:    18.2579


*** tstop() called on g11 at Thu Nov  8 16:29:35 2018
Module time:
	user time   =      60.61 seconds =       1.01 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4685.12 seconds =      78.09 minutes
	system time =      69.35 seconds =       1.16 minutes
	total time  =       1390 seconds =      23.17 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:29:35 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435771578682875 [Eh]
	 Singles Energy            =      -0.0000000000001978 [Eh]
	 Same-Spin Energy          =      -0.2121531200833395 [Eh]
	 Opposite-Spin Energy      =      -0.3817090274313776 [Eh]
	 Correlation Energy        =      -0.5938621475149150 [Eh]
	 Total Energy              =    -297.3374393053832137 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707177066944465 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4580508329176531 [Eh]
	 SCS Correlation Energy    =      -0.5287685396122974 [Eh]
	 SCS Total Energy          =    -297.2723456974806027 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:29:39 2018
Module time:
	user time   =      12.90 seconds =       0.22 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4698.03 seconds =      78.30 minutes
	system time =      69.77 seconds =       1.16 minutes
	total time  =       1394 seconds =      23.23 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33743930538321)

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


*** tstart() called on g11
*** at Thu Nov  8 16:29:39 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00877  C =      0.00877 [cm^-1]
  Rotational constants: A =   2798.52837  B =    262.83458  C =    262.83453 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1978109591E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25061548373031   -2.35251e+02   2.56905e-02 
   @DF-RHF iter   1:  -230.69422500119072    4.55639e+00   1.70769e-03 
   @DF-RHF iter   2:  -230.77532998051137   -8.11050e-02   4.68793e-04 DIIS
   @DF-RHF iter   3:  -230.78122505923466   -5.89508e-03   1.67420e-04 DIIS
   @DF-RHF iter   4:  -230.78208817828872   -8.63119e-04   5.16423e-05 DIIS
   @DF-RHF iter   5:  -230.78217778346146   -8.96052e-05   1.20593e-05 DIIS
   @DF-RHF iter   6:  -230.78218746962298   -9.68616e-06   3.36597e-06 DIIS
   @DF-RHF iter   7:  -230.78218826422852   -7.94606e-07   6.14267e-07 DIIS
   @DF-RHF iter   8:  -230.78218828977205   -2.55435e-08   1.36416e-07 DIIS
   @DF-RHF iter   9:  -230.78218829064838   -8.76327e-10   5.46846e-08 DIIS
   @DF-RHF iter  10:  -230.78218829074495   -9.65770e-11   6.29561e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241738     2A    -11.241202     3A    -11.241202  
       4A    -11.240042     5A    -11.240042     6A    -11.239473  
       7A     -1.141575     8A     -1.009173     9A     -1.009172  
      10A     -0.819924    11A     -0.819924    12A     -0.702559  
      13A     -0.642940    14A     -0.614228    15A     -0.584494  
      16A     -0.584493    17A     -0.497102    18A     -0.493717  
      19A     -0.493717    20A     -0.334823    21A     -0.334822  

    Virtual:                                                              

      22A      0.044889    23A      0.053973    24A      0.053973  
      25A      0.071649    26A      0.097009    27A      0.097009  
      28A      0.106406    29A      0.106406    30A      0.107828  
      31A      0.112684    32A      0.112684    33A      0.136038  
      34A      0.155612    35A      0.192223    36A      0.192223  
      37A      0.201274    38A      0.205605    39A      0.205606  
      40A      0.211907    41A      0.211924    42A      0.212421  
      43A      0.237879    44A      0.237879    45A      0.244248  
      46A      0.244982    47A      0.244982    48A      0.262777  
      49A      0.276280    50A      0.289949    51A      0.289949  
      52A      0.296403    53A      0.307596    54A      0.313532  
      55A      0.313532    56A      0.323215    57A      0.323216  
      58A      0.334314    59A      0.334314    60A      0.341530  
      61A      0.341530    62A      0.351414    63A      0.351415  
      64A      0.388950    65A      0.394103    66A      0.396196  
      67A      0.399820    68A      0.410266    69A      0.424102  
      70A      0.424102    71A      0.433976    72A      0.438162  
      73A      0.438376    74A      0.438380    75A      0.464264  
      76A      0.464265    77A      0.473562    78A      0.484219  
      79A      0.484219    80A      0.490240    81A      0.490240  
      82A      0.506607    83A      0.506607    84A      0.520470  
      85A      0.524001    86A      0.539961    87A      0.567190  
      88A      0.567191    89A      0.569682    90A      0.569682  
      91A      0.572956    92A      0.586897    93A      0.586897  
      94A      0.606120    95A      0.606120    96A      0.620101  
      97A      0.620101    98A      0.634209    99A      0.634209  
     100A      0.639178   101A      0.651612   102A      0.665167  
     103A      0.665168   104A      0.671413   105A      0.676874  
     106A      0.696500   107A      0.716116   108A      0.716117  
     109A      0.738397   110A      0.738399   111A      0.768926  
     112A      0.774558   113A      0.774560   114A      0.800891  
     115A      0.807155   116A      0.807459   117A      0.807660  
     118A      0.827315   119A      0.827315   120A      0.838898  
     121A      0.838898   122A      0.846732   123A      0.846733  
     124A      0.855511   125A      0.868601   126A      0.868605  
     127A      0.883402   128A      0.883402   129A      0.888400  
     130A      0.907535   131A      0.907535   132A      0.910745  
     133A      0.925523   134A      0.925524   135A      0.965862  
     136A      0.986930   137A      0.986930   138A      1.004219  
     139A      1.075436   140A      1.082882   141A      1.086691  
     142A      1.086692   143A      1.107926   144A      1.123821  
     145A      1.124327   146A      1.124328   147A      1.134692  
     148A      1.134692   149A      1.172062   150A      1.249826  
     151A      1.249826   152A      1.253581   153A      1.272223  
     154A      1.280654   155A      1.319970   156A      1.388357  
     157A      1.388357   158A      1.395707   159A      1.395709  
     160A      1.416305   161A      1.416305   162A      1.436448  
     163A      1.436448   164A      1.532650   165A      1.540503  
     166A      1.540504   167A      1.564051   168A      1.619793  
     169A      1.619793   170A      1.659119   171A      1.659119  
     172A      1.666694   173A      1.666694   174A      1.704634  
     175A      1.723231   176A      1.723231   177A      1.807540  
     178A      1.808717   179A      1.808717   180A      1.876503  
     181A      1.890326   182A      1.918996   183A      1.954152  
     184A      1.954152   185A      1.977073   186A      1.977073  
     187A      1.981019   188A      1.994981   189A      1.994981  
     190A      1.999755   191A      2.001626   192A      2.001639  
     193A      2.013474   194A      2.019159   195A      2.019160  
     196A      2.087513   197A      2.087513   198A      2.091848  
     199A      2.098630   200A      2.104138   201A      2.127664  
     202A      2.127680   203A      2.184731   204A      2.184731  
     205A      2.191893   206A      2.213062   207A      2.213062  
     208A      2.218512   209A      2.342576   210A      2.342577  
     211A      2.362813   212A      2.362814   213A      2.365193  
     214A      2.396734   215A      2.396734   216A      2.415911  
     217A      2.415912   218A      2.454916   219A      2.500545  
     220A      2.514964   221A      2.629649   222A      2.677932  
     223A      2.677932   224A      2.683372   225A      2.693958  
     226A      2.693959   227A      2.815062   228A      2.815063  
     229A      2.869460   230A      2.948572   231A      3.008836  
     232A      3.008836   233A      3.017564   234A      3.065859  
     235A      3.065859   236A      3.084240   237A      3.114880  
     238A      3.114880   239A      3.184062   240A      3.184063  
     241A      3.225640   242A      3.250585   243A      3.250585  
     244A      3.343646   245A      3.374297   246A      3.378875  
     247A      3.378875   248A      3.419596   249A      3.437191  
     250A      3.437192   251A      3.451131   252A      3.451131  
     253A      3.458042   254A      3.476677   255A      3.476677  
     256A      3.502334   257A      3.502334   258A      3.504358  
     259A      3.554735   260A      3.554736   261A      3.638284  
     262A      3.638285   263A      3.690663   264A      3.696424  
     265A      3.706880   266A      3.706880   267A      3.712374  
     268A      3.743449   269A      3.743450   270A      3.756745  
     271A      3.756745   272A      3.774081   273A      3.795725  
     274A      3.821000   275A      3.821001   276A      3.845993  
     277A      3.845993   278A      3.934545   279A      3.950797  
     280A      3.956171   281A      4.008063   282A      4.008063  
     283A      4.028060   284A      4.054778   285A      4.067252  
     286A      4.072202   287A      4.072202   288A      4.112524  
     289A      4.146131   290A      4.166354   291A      4.166354  
     292A      4.180567   293A      4.180567   294A      4.246249  
     295A      4.251804   296A      4.251805   297A      4.294873  
     298A      4.329516   299A      4.329516   300A      4.363177  
     301A      4.363178   302A      4.453097   303A      4.453098  
     304A      4.532087   305A      4.546471   306A      4.546923  
     307A      4.553455   308A      4.577585   309A      4.577585  
     310A      4.597670   311A      4.597671   312A      4.597808  
     313A      4.597808   314A      4.650434   315A      4.650435  
     316A      4.700685   317A      4.700686   318A      4.706355  
     319A      4.815414   320A      4.815414   321A      4.915675  
     322A      4.946538   323A      5.035447   324A      5.035448  
     325A      5.041460   326A      5.078120   327A      5.078121  
     328A      5.135666   329A      5.135667   330A      5.141323  
     331A      5.141323   332A      5.149180   333A      5.202694  
     334A      5.245479   335A      5.322761   336A      5.322763  
     337A      5.347705   338A      5.554041   339A      5.554041  
     340A      5.575811   341A      5.575812   342A      5.718633  
     343A      5.718634   344A      5.735008   345A      5.749987  
     346A      5.878257   347A      5.974651   348A      5.974652  
     349A      6.076811   350A      6.120082   351A      6.120083  
     352A      6.217359   353A      6.494467   354A      6.494467  
     355A      6.639480   356A      7.200666   357A     10.178125  
     358A     10.178125   359A     10.204666   360A     10.210141  
     361A     10.213052   362A     10.213053   363A     10.221886  
     364A     10.224581   365A     10.224583   366A     10.276213  
     367A     12.703094   368A     12.703094   369A     12.754597  
     370A     12.756907   371A     12.756910   372A     17.088449  
     373A     24.102540   374A     24.279887   375A     24.279887  
     376A     24.383408   377A     24.383410   378A     25.183480  
     379A     84.166244   380A     84.166244   381A     84.251861  
     382A     88.278056   383A    289.063940  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218829074495

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7023747323357838
    Two-Electron Energy =                 277.3248239335580934
    Total Energy =                       -230.7821882907449549



Properties 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:     0.0014      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0014      Y:     0.0000      Z:     0.0000     Total:     0.0014

  Dipole Moment: [D]
     X:     0.0035      Y:     0.0000      Z:     0.0000     Total:     0.0035


*** tstop() called on g11 at Thu Nov  8 16:29:57 2018
Module time:
	user time   =      59.65 seconds =       0.99 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4757.71 seconds =      79.30 minutes
	system time =      70.38 seconds =       1.17 minutes
	total time  =       1412 seconds =      23.53 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:29:57 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821882907449549 [Eh]
	 Singles Energy            =      -0.0000000000001322 [Eh]
	 Same-Spin Energy          =      -0.2501746467334673 [Eh]
	 Opposite-Spin Energy      =      -0.8158886016500342 [Eh]
	 Correlation Energy        =      -1.0660632483836336 [Eh]
	 Total Energy              =    -231.8482515391285972 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833915489111558 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9790663219800410 [Eh]
	 SCS Correlation Energy    =      -1.0624578708913288 [Eh]
	 SCS Total Energy          =    -231.8446461616362910 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:30:01 2018
Module time:
	user time   =      15.18 seconds =       0.25 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4772.90 seconds =      79.55 minutes
	system time =      70.95 seconds =       1.18 minutes
	total time  =       1416 seconds =      23.60 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84825153912860)

   ==> 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 g11
*** at Thu Nov  8 16:30:01 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00877  C =      0.00877 [cm^-1]
  Rotational constants: A =   2798.52837  B =    262.83458  C =    262.83453 [MHz]
  Nuclear repulsion =  336.565132816137805

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1978109591E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60056518549239    9.56006e+01   1.37190e-01 
   @DF-RHF iter   1:  -309.83250379159961   -4.05433e+02   5.59370e-02 
   @DF-RHF iter   2:  -108.45854318282979    2.01374e+02   8.21282e-02 DIIS
   @DF-RHF iter   3:  -395.00625565212988   -2.86548e+02   8.79902e-02 DIIS
   @DF-RHF iter   4:  -452.55987474749725   -5.75536e+01   6.27825e-02 DIIS
   @DF-RHF iter   5:  -522.21593777209068   -6.96561e+01   2.04181e-02 DIIS
   @DF-RHF iter   6:  -517.61796424931867    4.59797e+00   1.46990e-02 DIIS
   @DF-RHF iter   7:  -519.32735978172491   -1.70940e+00   1.33019e-02 DIIS
   @DF-RHF iter   8:  -527.14519751895773   -7.81784e+00   3.86557e-03 DIIS
   @DF-RHF iter   9:  -527.49285923366642   -3.47662e-01   9.98307e-04 DIIS
   @DF-RHF iter  10:  -527.51072304539230   -1.78638e-02   4.35532e-04 DIIS
   @DF-RHF iter  11:  -527.51414586331907   -3.42282e-03   1.65989e-04 DIIS
   @DF-RHF iter  12:  -527.51504814920531   -9.02286e-04   3.67785e-05 DIIS
   @DF-RHF iter  13:  -527.51510741461061   -5.92654e-05   1.01361e-05 DIIS
   @DF-RHF iter  14:  -527.51511060959012   -3.19498e-06   3.85074e-06 DIIS
   @DF-RHF iter  15:  -527.51511106484725   -4.55257e-07   1.19875e-06 DIIS
   @DF-RHF iter  16:  -527.51511113593040   -7.10832e-08   4.03450e-07 DIIS
   @DF-RHF iter  17:  -527.51511114521020   -9.27980e-09   9.07500e-08 DIIS
   @DF-RHF iter  18:  -527.51511114578091   -5.70708e-10   3.44823e-08 DIIS
   @DF-RHF iter  19:  -527.51511114585514   -7.42375e-11   8.88862e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.123690     2A    -11.123153     3A    -11.123153  
       4A    -11.121993     5A    -11.121993     6A    -11.121424  
       7A     -7.459724     8A     -5.308033     9A     -5.308033  
      10A     -5.307723    11A     -2.002087    12A     -2.002087  
      13A     -2.001740    14A     -2.001740    15A     -2.001627  
      16A     -1.021598    17A     -0.890178    18A     -0.890177  
      19A     -0.702123    20A     -0.702123    21A     -0.604949  
      22A     -0.585172    23A     -0.527129    24A     -0.495753  
      25A     -0.467391    26A     -0.467390    27A     -0.377013  
      28A     -0.377013    29A     -0.376020    30A     -0.214850  
      31A     -0.214849    32A     -0.122397    33A     -0.122397  
      34A     -0.121785  

    Virtual:                                                              

      35A      0.173191    36A      0.177741    37A      0.177741  
      38A      0.180595    39A      0.192652    40A      0.192652  
      41A      0.198977    42A      0.198977    43A      0.226767  
      44A      0.231747    45A      0.231747    46A      0.252180  
      47A      0.287293    48A      0.297374    49A      0.297374  
      50A      0.311671    51A      0.337466    52A      0.337466  
      53A      0.342118    54A      0.342119    55A      0.351002  
      56A      0.351002    57A      0.370886    58A      0.384833  
      59A      0.390259    60A      0.390259    61A      0.394755  
      62A      0.403786    63A      0.410315    64A      0.416498  
      65A      0.416499    66A      0.423551    67A      0.423551  
      68A      0.434976    69A      0.434976    70A      0.440670  
      71A      0.440670    72A      0.463181    73A      0.463181  
      74A      0.489018    75A      0.490230    76A      0.511316  
      77A      0.515312    78A      0.515313    79A      0.520777  
      80A      0.527335    81A      0.533801    82A      0.533801  
      83A      0.546937    84A      0.549307    85A      0.549311  
      86A      0.554498    87A      0.583059    88A      0.585310  
      89A      0.585311    90A      0.589993    91A      0.589993  
      92A      0.615302    93A      0.615303    94A      0.627972  
      95A      0.639024    96A      0.639025    97A      0.641862  
      98A      0.654004    99A      0.673469   100A      0.673470  
     101A      0.675460   102A      0.675460   103A      0.696824  
     104A      0.696825   105A      0.698477   106A      0.702178  
     107A      0.702179   108A      0.725272   109A      0.725273  
     110A      0.731432   111A      0.731433   112A      0.762930  
     113A      0.765312   114A      0.765313   115A      0.769990  
     116A      0.770347   117A      0.770364   118A      0.773416  
     119A      0.782436   120A      0.808007   121A      0.842131  
     122A      0.869745   123A      0.869746   124A      0.912116  
     125A      0.917533   126A      0.919884   127A      0.920633  
     128A      0.920634   129A      0.943311   130A      0.943311  
     131A      0.954714   132A      0.954715   133A      0.958512  
     134A      0.961038   135A      0.961038   136A      0.997727  
     137A      0.997727   138A      1.002360   139A      1.018733  
     140A      1.018734   141A      1.027240   142A      1.039161  
     143A      1.039162   144A      1.062433   145A      1.085546  
     146A      1.098989   147A      1.098990   148A      1.107277  
     149A      1.194893   150A      1.195587   151A      1.202898  
     152A      1.202899   153A      1.227308   154A      1.229125  
     155A      1.229126   156A      1.241673   157A      1.252485  
     158A      1.252485   159A      1.308363   160A      1.349422  
     161A      1.354445   162A      1.354445   163A      1.383725  
     164A      1.392102   165A      1.402452   166A      1.402453  
     167A      1.404007   168A      1.410408   169A      1.426512  
     170A      1.426517   171A      1.479291   172A      1.503586  
     173A      1.503587   174A      1.533556   175A      1.533557  
     176A      1.541335   177A      1.541336   178A      1.548366  
     179A      1.548366   180A      1.647626   181A      1.664029  
     182A      1.664029   183A      1.677461   184A      1.738940  
     185A      1.738940   186A      1.751149   187A      1.751150  
     188A      1.777925   189A      1.777925   190A      1.783189  
     191A      1.783190   192A      1.816491   193A      1.838609  
     194A      1.838609   195A      1.855193   196A      1.922775  
     197A      1.931634   198A      1.931635   199A      1.994474  
     200A      2.008050   201A      2.021799   202A      2.052475  
     203A      2.052476   204A      2.071217   205A      2.071218  
     206A      2.071449   207A      2.071449   208A      2.128851  
     209A      2.128852   210A      2.146201   211A      2.202182  
     212A      2.202183   213A      2.215977   214A      2.228925  
     215A      2.265937   216A      2.265946   217A      2.307932  
     218A      2.308374   219A      2.308379   220A      2.321334  
     221A      2.321334   222A      2.332604   223A      2.477210  
     224A      2.477210   225A      2.513845   226A      2.513846  
     227A      2.574947   228A      2.575112   229A      2.637166  
     230A      2.745744   231A      2.797300   232A      2.797300  
     233A      2.802613   234A      2.812671   235A      2.812672  
     236A      2.931591   237A      2.931592   238A      2.986446  
     239A      3.066932   240A      3.127215   241A      3.127215  
     242A      3.135409   243A      3.182536   244A      3.182536  
     245A      3.199018   246A      3.233163   247A      3.233163  
     248A      3.298480   249A      3.298480   250A      3.341002  
     251A      3.366213   252A      3.366213   253A      3.460000  
     254A      3.493372   255A      3.497907   256A      3.497907  
     257A      3.531006   258A      3.554858   259A      3.554859  
     260A      3.566977   261A      3.566977   262A      3.572477  
     263A      3.591853   264A      3.591853   265A      3.619672  
     266A      3.619672   267A      3.622299   268A      3.672639  
     269A      3.672639   270A      3.753335   271A      3.753335  
     272A      3.754049   273A      3.763445   274A      3.767562  
     275A      3.767563   276A      3.773599   277A      3.773600  
     278A      3.791895   279A      3.809927   280A      3.816432  
     281A      3.826459   282A      3.826459   283A      3.830031  
     284A      3.871295   285A      3.871295   286A      3.884366  
     287A      3.884367   288A      3.890451   289A      3.916112  
     290A      3.940236   291A      3.940236   292A      3.963006  
     293A      3.963007   294A      4.052467   295A      4.067316  
     296A      4.075186   297A      4.125548   298A      4.125549  
     299A      4.144084   300A      4.171151   301A      4.183739  
     302A      4.189605   303A      4.189606   304A      4.230819  
     305A      4.265069   306A      4.283235   307A      4.283236  
     308A      4.296656   309A      4.296656   310A      4.368118  
     311A      4.368119   312A      4.370985   313A      4.445520  
     314A      4.445520   315A      4.478430   316A      4.478431  
     317A      4.569345   318A      4.569346   319A      4.645843  
     320A      4.661139   321A      4.661158   322A      4.663357  
     323A      4.694041   324A      4.694041   325A      4.716195  
     326A      4.716195   327A      4.716257   328A      4.716257  
     329A      4.765067   330A      4.765067   331A      4.816096  
     332A      4.816096   333A      4.821937   334A      4.931567  
     335A      4.931567   336A      5.034755   337A      5.034932  
     338A      5.073076   339A      5.151029   340A      5.151030  
     341A      5.156267   342A      5.194497   343A      5.194498  
     344A      5.253566   345A      5.253567   346A      5.259216  
     347A      5.259216   348A      5.267953   349A      5.318357  
     350A      5.362314   351A      5.439327   352A      5.439329  
     353A      5.463051   354A      5.669660   355A      5.669661  
     356A      5.691011   357A      5.691012   358A      5.834748  
     359A      5.834749   360A      5.850212   361A      5.867216  
     362A      5.994656   363A      6.091015   364A      6.091015  
     365A      6.195730   366A      6.236367   367A      6.236368  
     368A      6.334846   369A      6.611138   370A      6.611138  
     371A      6.756610   372A      7.317668   373A     24.220345  
     374A     24.397939   375A     24.397940   376A     24.501510  
     377A     24.501512   378A     25.301496   379A     35.527156  
     380A     35.527156   381A     35.600250   382A     43.805335  
     383A    118.970506  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51511114585514

   => Energetics <=

    Nuclear Repulsion Energy =            336.5651328161378046
    One-Electron Energy =               -1509.3434751868639978
    Two-Electron Energy =                 645.2632312248711060
    Total Energy =                       -527.5151111458551441



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -179.5240      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   186.2621      Y:     0.1948      Z:     0.3374

  Dipole Moment: [e a0]
     X:     6.7382      Y:     0.0068      Z:     0.0118     Total:     6.7382

  Dipole Moment: [D]
     X:    17.1267      Y:     0.0172      Z:     0.0299     Total:    17.1267


*** tstop() called on g11 at Thu Nov  8 16:30:26 2018
Module time:
	user time   =      79.44 seconds =       1.32 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =    4852.37 seconds =      80.87 minutes
	system time =      71.98 seconds =       1.20 minutes
	total time  =       1441 seconds =      24.02 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:30:26 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5151111458551441 [Eh]
	 Singles Energy            =      -0.0000000000010358 [Eh]
	 Same-Spin Energy          =      -0.4668352584060594 [Eh]
	 Opposite-Spin Energy      =      -1.2030257124388601 [Eh]
	 Correlation Energy        =      -1.6698609708459553 [Eh]
	 Total Energy              =    -529.1849721167011467 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1556117528020198 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4436308549266321 [Eh]
	 SCS Correlation Energy    =      -1.5992426077296877 [Eh]
	 SCS Total Energy          =    -529.1143537535848509 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:30:31 2018
Module time:
	user time   =      18.23 seconds =       0.30 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4870.60 seconds =      81.18 minutes
	system time =      72.59 seconds =       1.21 minutes
	total time  =       1446 seconds =      24.10 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18497211670115)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.185690844512        0.000000000000        0.000000000000
        2     -529.184972116701        0.451008529088        0.451008529088

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.8     0.451009
Molecule: Setting geometry variable R to 4.143670
Molecule: Setting geometry variable A to 70.253163


   ===> 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 g11
*** at Thu Nov  8 16:30:32 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00834  C =      0.00834 [cm^-1]
  Rotational constants: A =   2798.52803  B =    250.12336  C =    250.12332 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1977019279E-07.
  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:   352.79263750020709    3.52793e+02   1.38012e-01 
   @DF-RHF iter   1:   -53.25457074763192   -4.06047e+02   7.10702e-02 
   @DF-RHF iter   2:  -256.94854692889675   -2.03694e+02   4.86619e-02 DIIS
   @DF-RHF iter   3:  -294.75787249818427   -3.78093e+01   1.15782e-02 DIIS
   @DF-RHF iter   4:  -296.71238791079026   -1.95452e+00   1.26281e-03 DIIS
   @DF-RHF iter   5:  -296.74076963784444   -2.83817e-02   4.89509e-04 DIIS
   @DF-RHF iter   6:  -296.74337836148709   -2.60872e-03   1.32618e-04 DIIS
   @DF-RHF iter   7:  -296.74354960467923   -1.71243e-04   4.53941e-05 DIIS
   @DF-RHF iter   8:  -296.74357710092784   -2.74962e-05   8.55553e-06 DIIS
   @DF-RHF iter   9:  -296.74357909687342   -1.99595e-06   1.04906e-06 DIIS
   @DF-RHF iter  10:  -296.74357920532003   -1.08447e-07   2.26715e-07 DIIS
   @DF-RHF iter  11:  -296.74357920930009   -3.98006e-09   5.88217e-08 DIIS
   @DF-RHF iter  12:  -296.74357920949171   -1.91619e-10   2.07322e-08 DIIS
   @DF-RHF iter  13:  -296.74357920951377   -2.20552e-11   2.82136e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464588     2A     -5.312773     3A     -5.312773  
       4A     -5.312773     5A     -2.006673     6A     -2.006673  
       7A     -2.006673     8A     -2.006670     9A     -2.006670  
      10A     -0.607675    11A     -0.126067    12A     -0.126067  
      13A     -0.126031  

    Virtual:                                                              

      14A      0.141406    15A      0.162539    16A      0.162539  
      17A      0.181176    18A      0.187939    19A      0.187939  
      20A      0.194599    21A      0.194599    22A      0.226705  
      23A      0.228957    24A      0.261311    25A      0.282115  
      26A      0.282115    27A      0.304111    28A      0.311872  
      29A      0.311872    30A      0.327185    31A      0.334380  
      32A      0.334381    33A      0.344689    34A      0.344690  
      35A      0.345465    36A      0.345465    37A      0.371449  
      38A      0.371449    39A      0.378917    40A      0.392724  
      41A      0.392725    42A      0.395127    43A      0.411234  
      44A      0.425899    45A      0.426624    46A      0.429551  
      47A      0.429551    48A      0.453027    49A      0.456279  
      50A      0.456280    51A      0.462662    52A      0.462662  
      53A      0.468763    54A      0.484665    55A      0.484665  
      56A      0.525159    57A      0.535107    58A      0.535107  
      59A      0.536123    60A      0.536123    61A      0.541133  
      62A      0.561127    63A      0.564373    64A      0.579705  
      65A      0.579706    66A      0.591444    67A      0.591445  
      68A      0.609012    69A      0.613943    70A      0.613944  
      71A      0.628782    72A      0.638782    73A      0.638782  
      74A      0.652741    75A      0.661978    76A      0.661978  
      77A      0.665880    78A      0.665880    79A      0.672088  
      80A      0.672089    81A      0.702441    82A      0.711461  
      83A      0.711462    84A      0.714170    85A      0.714170  
      86A      0.720617    87A      0.739842    88A      0.740432  
      89A      0.740433    90A      0.751161    91A      0.756078  
      92A      0.756082    93A      0.768325    94A      0.768330  
      95A      0.781998    96A      0.821596    97A      0.823942  
      98A      0.853861    99A      0.853861   100A      0.855103  
     101A      0.855103   102A      0.857112   103A      0.858612  
     104A      0.878915   105A      0.878915   106A      0.891490  
     107A      0.922225   108A      0.922225   109A      0.929543  
     110A      0.929544   111A      0.949848   112A      1.006739  
     113A      1.030648   114A      1.030648   115A      1.060943  
     116A      1.087151   117A      1.103741   118A      1.103741  
     119A      1.187700   120A      1.187700   121A      1.198504  
     122A      1.208249   123A      1.208261   124A      1.215392  
     125A      1.287120   126A      1.297334   127A      1.304751  
     128A      1.304751   129A      1.306628   130A      1.306628  
     131A      1.332425   132A      1.342131   133A      1.387804  
     134A      1.405864   135A      1.408077   136A      1.412056  
     137A      1.412061   138A      1.413715   139A      1.413719  
     140A      1.439207   141A      1.439207   142A      1.445441  
     143A      1.477297   144A      1.477297   145A      1.510307  
     146A      1.517749   147A      1.519102   148A      1.519109  
     149A      1.522231   150A      1.522231   151A      1.525656  
     152A      1.562346   153A      1.582613   154A      1.582613  
     155A      1.627912   156A      1.651935   157A      1.651935  
     158A      1.666536   159A      1.682169   160A      1.682169  
     161A      1.695261   162A      1.695261   163A      1.719902  
     164A      1.719902   165A      1.724238   166A      1.724238  
     167A      1.745934   168A      1.745934   169A      1.764996  
     170A      1.764999   171A      1.843474   172A      1.854621  
     173A      1.854629   174A      1.873767   175A      1.916196  
     176A      1.977934   177A      1.985774   178A      1.985774  
     179A      1.998499   180A      2.016962   181A      2.016962  
     182A      2.022137   183A      2.022138   184A      2.076351  
     185A      2.076351   186A      2.112124   187A      2.129220  
     188A      2.129226   189A      2.137003   190A      2.189313  
     191A      2.198332   192A      2.198335   193A      2.219754  
     194A      2.307617   195A      2.313117   196A      2.313118  
     197A      2.402979   198A      2.402979   199A      2.434010  
     200A      2.442289   201A      2.442289   202A      2.455380  
     203A      2.522229   204A      2.522230   205A      2.629794  
     206A      2.715541   207A      2.715541   208A      2.893218  
     209A      2.921641   210A      2.921641   211A      2.929985  
     212A      2.929986   213A      3.398790   214A      3.458449  
     215A      3.581907   216A      3.598486   217A      3.616386  
     218A      3.652802   219A      3.712027   220A      3.712028  
     221A      3.728301   222A      3.733127   223A      3.733128  
     224A      3.736766   225A      3.736766   226A      3.749683  
     227A      3.756841   228A      3.761220   229A      3.761220  
     230A      3.786617   231A      3.789037   232A      3.789044  
     233A      3.858285   234A      3.858285   235A      3.898945  
     236A      3.898946   237A      3.998942   238A      4.060733  
     239A      4.060734   240A      4.146918   241A      4.146919  
     242A      4.154233   243A      4.172782   244A      4.208899  
     245A      4.208900   246A      4.245916   247A      4.245916  
     248A      4.249890   249A      4.249890   250A      4.267047  
     251A      4.277484   252A      4.277484   253A      4.313499  
     254A      4.318937   255A      4.360220   256A      4.360221  
     257A      4.372825   258A      4.378083   259A      4.378083  
     260A      4.383275   261A      4.394544   262A      4.394545  
     263A      4.410156   264A      4.421623   265A      4.421623  
     266A      4.450841   267A      4.450841   268A      4.477055  
     269A      4.628990   270A      4.652092   271A      4.652092  
     272A      4.682167   273A      4.709742   274A      4.719781  
     275A      4.719782   276A      4.796976   277A      4.796976  
     278A      4.809891   279A      4.809892   280A      4.824035  
     281A      4.824036   282A      4.826682   283A      4.829059  
     284A      4.832192   285A      4.833369   286A      4.851820  
     287A      4.851821   288A      4.852264   289A      4.899713  
     290A      4.899713   291A      4.948517   292A      4.977977  
     293A      4.977978   294A      4.989926   295A      4.989927  
     296A      4.995434   297A      5.018323   298A      5.018323  
     299A      5.033597   300A      5.111283   301A      5.111284  
     302A      5.119788   303A      5.126936   304A      5.133359  
     305A      5.142934   306A      5.142935   307A      5.162179  
     308A      5.162180   309A      5.193527   310A      5.193528  
     311A      5.217916   312A      5.258616   313A      5.258619  
     314A      5.326406   315A      5.326406   316A      5.370775  
     317A      5.446955   318A      5.486415   319A      5.486415  
     320A      5.562865   321A      5.562865   322A      5.621825  
     323A      5.621826   324A      5.663332   325A      5.663332  
     326A      5.664824   327A      5.765230   328A      5.863297  
     329A      5.928161   330A      6.016957   331A      6.016958  
     332A      6.028644   333A      6.028644   334A      6.054386  
     335A      6.143856   336A      6.143858   337A      6.155542  
     338A      6.247150   339A      6.247150   340A      6.268104  
     341A      6.389921   342A      6.482996   343A      6.482997  
     344A      6.507343   345A      6.532936   346A      6.624651  
     347A      6.624652   348A      7.187796   349A      7.187797  
     350A      7.228233   351A      7.228234   352A      7.261491  
     353A      7.270111   354A      7.424946   355A      7.424947  
     356A      7.696568   357A      7.828503   358A      7.840649  
     359A      7.840653   360A      7.909918   361A      8.047367  
     362A      8.047368   363A      8.144877   364A      8.144880  
     365A      8.509496   366A      8.546907   367A     10.925808  
     368A     11.106760   369A     11.106762   370A     11.120195  
     371A     11.120196   372A     11.737755   373A     35.517987  
     374A     35.517987   375A     35.585890   376A     43.789037  
     377A     66.765888   378A     66.950439   379A     66.950439  
     380A     67.066208   381A     67.066210   382A     67.913361  
     383A    118.962601  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357920951377

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429427995639116
    Two-Electron Energy =                 227.8993635900501999
    Total Energy =                       -296.7435792095137117



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -184.2483      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   191.6207      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     7.3724      Y:     0.0075      Z:     0.0130     Total:     7.3724

  Dipole Moment: [D]
     X:    18.7387      Y:     0.0191      Z:     0.0331     Total:    18.7387


*** tstop() called on g11 at Thu Nov  8 16:30:50 2018
Module time:
	user time   =      61.78 seconds =       1.03 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4933.15 seconds =      82.22 minutes
	system time =      73.15 seconds =       1.22 minutes
	total time  =       1465 seconds =      24.42 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:30:50 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435792095137685 [Eh]
	 Singles Energy            =      -0.0000000000000311 [Eh]
	 Same-Spin Energy          =      -0.2120720503027960 [Eh]
	 Opposite-Spin Energy      =      -0.3814607393003718 [Eh]
	 Correlation Energy        =      -0.5935327896031989 [Eh]
	 Total Energy              =    -297.3371119991169849 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706906834342653 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4577528871604462 [Eh]
	 SCS Correlation Energy    =      -0.5284435705947426 [Eh]
	 SCS Total Energy          =    -297.2720227801085002 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:30:54 2018
Module time:
	user time   =      13.09 seconds =       0.22 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4946.24 seconds =      82.44 minutes
	system time =      73.59 seconds =       1.23 minutes
	total time  =       1469 seconds =      24.48 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33711199911698)

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


*** tstart() called on g11
*** at Thu Nov  8 16:30:54 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -3.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00834  C =      0.00834 [cm^-1]
  Rotational constants: A =   2798.52803  B =    250.12336  C =    250.12332 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1977019279E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25061973756067   -2.35251e+02   2.58248e-02 
   @DF-RHF iter   1:  -230.69425967906608    4.55636e+00   1.70755e-03 
   @DF-RHF iter   2:  -230.77533627545301   -8.10766e-02   4.68554e-04 DIIS
   @DF-RHF iter   3:  -230.78122657290362   -5.89030e-03   1.67285e-04 DIIS
   @DF-RHF iter   4:  -230.78208809167722   -8.61519e-04   5.16219e-05 DIIS
   @DF-RHF iter   5:  -230.78217758072245   -8.94890e-05   1.20541e-05 DIIS
   @DF-RHF iter   6:  -230.78218725523760   -9.67452e-06   3.36587e-06 DIIS
   @DF-RHF iter   7:  -230.78218804983663   -7.94599e-07   6.14209e-07 DIIS
   @DF-RHF iter   8:  -230.78218807537442   -2.55378e-08   1.36418e-07 DIIS
   @DF-RHF iter   9:  -230.78218807624989   -8.75474e-10   5.46428e-08 DIIS
   @DF-RHF iter  10:  -230.78218807634656   -9.66622e-11   6.30786e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241737     2A    -11.241202     3A    -11.241202  
       4A    -11.240041     5A    -11.240041     6A    -11.239472  
       7A     -1.141574     8A     -1.009172     9A     -1.009172  
      10A     -0.819923    11A     -0.819923    12A     -0.702558  
      13A     -0.642939    14A     -0.614227    15A     -0.584493  
      16A     -0.584493    17A     -0.497102    18A     -0.493716  
      19A     -0.493716    20A     -0.334822    21A     -0.334822  

    Virtual:                                                              

      22A      0.045404    23A      0.053856    24A      0.053856  
      25A      0.071097    26A      0.096616    27A      0.096616  
      28A      0.106372    29A      0.106420    30A      0.106420  
      31A      0.112769    32A      0.112770    33A      0.136039  
      34A      0.155704    35A      0.192295    36A      0.192295  
      37A      0.202635    38A      0.204429    39A      0.204430  
      40A      0.210819    41A      0.210824    42A      0.212409  
      43A      0.237438    44A      0.237439    45A      0.241404  
      46A      0.245017    47A      0.245017    48A      0.259610  
      49A      0.276282    50A      0.290207    51A      0.290207  
      52A      0.296406    53A      0.307248    54A      0.311342  
      55A      0.311342    56A      0.322368    57A      0.322368  
      58A      0.332783    59A      0.332783    60A      0.340923  
      61A      0.340923    62A      0.349870    63A      0.349871  
      64A      0.388951    65A      0.391905    66A      0.393742  
      67A      0.399823    68A      0.410266    69A      0.424064  
      70A      0.424064    71A      0.433975    72A      0.437733  
      73A      0.437734    74A      0.438169    75A      0.463887  
      76A      0.463887    77A      0.473217    78A      0.484283  
      79A      0.484283    80A      0.488226    81A      0.488226  
      82A      0.506620    83A      0.506620    84A      0.520476  
      85A      0.523005    86A      0.539966    87A      0.567092  
      88A      0.567092    89A      0.568397    90A      0.569229  
      91A      0.569230    92A      0.586994    93A      0.586994  
      94A      0.605882    95A      0.605882    96A      0.618471  
      97A      0.618471    98A      0.634948    99A      0.634949  
     100A      0.645003   101A      0.651593   102A      0.667485  
     103A      0.667485   104A      0.670998   105A      0.676875  
     106A      0.696501   107A      0.712459   108A      0.712460  
     109A      0.735935   110A      0.735937   111A      0.762287  
     112A      0.770165   113A      0.770168   114A      0.799367  
     115A      0.800892   116A      0.807156   117A      0.807656  
     118A      0.826857   119A      0.826857   120A      0.836942  
     121A      0.836942   122A      0.843285   123A      0.843285  
     124A      0.853285   125A      0.861502   126A      0.861505  
     127A      0.883405   128A      0.883405   129A      0.888399  
     130A      0.907399   131A      0.907399   132A      0.910748  
     133A      0.925287   134A      0.925288   135A      0.965872  
     136A      0.986214   137A      0.986215   138A      1.001483  
     139A      1.072810   140A      1.082883   141A      1.085875  
     142A      1.085875   143A      1.107952   144A      1.122996  
     145A      1.122996   146A      1.123821   147A      1.134702  
     148A      1.134702   149A      1.165205   150A      1.249233  
     151A      1.249233   152A      1.251137   153A      1.272227  
     154A      1.280660   155A      1.305974   156A      1.388526  
     157A      1.388526   158A      1.392404   159A      1.392405  
     160A      1.416317   161A      1.416317   162A      1.436311  
     163A      1.436311   164A      1.531681   165A      1.538476  
     166A      1.538477   167A      1.564057   168A      1.620065  
     169A      1.620066   170A      1.659031   171A      1.659031  
     172A      1.667853   173A      1.667853   174A      1.704637  
     175A      1.723548   176A      1.723548   177A      1.808024  
     178A      1.810362   179A      1.810362   180A      1.876505  
     181A      1.890569   182A      1.916542   183A      1.951100  
     184A      1.951101   185A      1.976488   186A      1.976489  
     187A      1.980188   188A      1.994028   189A      1.994029  
     190A      1.994420   191A      2.001332   192A      2.001334  
     193A      2.008318   194A      2.014765   195A      2.014766  
     196A      2.075989   197A      2.086025   198A      2.086025  
     199A      2.092414   200A      2.104401   201A      2.111588  
     202A      2.111601   203A      2.181378   204A      2.181378  
     205A      2.191724   206A      2.209664   207A      2.209664  
     208A      2.218514   209A      2.338327   210A      2.338328  
     211A      2.360612   212A      2.362272   213A      2.362273  
     214A      2.395534   215A      2.395534   216A      2.403525  
     217A      2.403526   218A      2.454839   219A      2.478519  
     220A      2.514974   221A      2.629644   222A      2.677867  
     223A      2.677867   224A      2.683343   225A      2.693937  
     226A      2.693938   227A      2.813101   228A      2.813102  
     229A      2.867390   230A      2.948562   231A      3.008082  
     232A      3.008083   233A      3.015159   234A      3.064556  
     235A      3.064556   236A      3.078189   237A      3.113944  
     238A      3.113944   239A      3.181896   240A      3.181896  
     241A      3.224285   242A      3.250395   243A      3.250395  
     244A      3.343643   245A      3.374373   246A      3.377968  
     247A      3.377969   248A      3.413097   249A      3.436494  
     250A      3.436494   251A      3.450340   252A      3.450340  
     253A      3.457667   254A      3.476157   255A      3.476158  
     256A      3.501478   257A      3.501478   258A      3.504361  
     259A      3.554468   260A      3.554468   261A      3.638100  
     262A      3.638100   263A      3.690665   264A      3.696373  
     265A      3.706278   266A      3.706278   267A      3.712377  
     268A      3.739864   269A      3.739865   270A      3.756114  
     271A      3.756114   272A      3.774069   273A      3.793853  
     274A      3.820546   275A      3.820546   276A      3.845744  
     277A      3.845744   278A      3.934547   279A      3.950791  
     280A      3.956228   281A      4.007920   282A      4.007920  
     283A      4.028061   284A      4.054780   285A      4.066899  
     286A      4.072100   287A      4.072101   288A      4.112509  
     289A      4.146133   290A      4.166090   291A      4.166090  
     292A      4.180337   293A      4.180337   294A      4.235040  
     295A      4.251698   296A      4.251699   297A      4.289550  
     298A      4.329134   299A      4.329134   300A      4.360508  
     301A      4.360509   302A      4.452959   303A      4.452960  
     304A      4.532088   305A      4.546472   306A      4.546924  
     307A      4.549729   308A      4.577592   309A      4.577592  
     310A      4.597402   311A      4.597403   312A      4.597690  
     313A      4.597690   314A      4.650130   315A      4.650130  
     316A      4.700406   317A      4.700407   318A      4.706292  
     319A      4.815210   320A      4.815211   321A      4.915678  
     322A      4.946097   323A      5.035288   324A      5.035289  
     325A      5.041468   326A      5.077723   327A      5.077724  
     328A      5.135433   329A      5.135434   330A      5.141168  
     331A      5.141168   332A      5.149181   333A      5.202694  
     334A      5.245229   335A      5.322539   336A      5.322541  
     337A      5.347706   338A      5.554038   339A      5.554038  
     340A      5.575663   341A      5.575664   342A      5.717165  
     343A      5.717166   344A      5.734188   345A      5.749990  
     346A      5.878103   347A      5.974601   348A      5.974601  
     349A      6.076812   350A      6.119922   351A      6.119922  
     352A      6.217347   353A      6.494455   354A      6.494456  
     355A      6.639462   356A      7.200667   357A     10.172198  
     358A     10.172198   359A     10.203995   360A     10.208513  
     361A     10.210961   362A     10.210962   363A     10.217241  
     364A     10.220053   365A     10.220054   366A     10.262925  
     367A     12.699693   368A     12.699694   369A     12.745842  
     370A     12.748670   371A     12.748672   372A     17.075911  
     373A     24.101435   374A     24.279836   375A     24.279836  
     376A     24.383146   377A     24.383148   378A     25.183458  
     379A     84.160523   380A     84.160523   381A     84.240342  
     382A     88.263464   383A    289.053237  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218807634656

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7023977370402008
    Two-Electron Energy =                 277.3248471526608796
    Total Energy =                       -230.7821880763465856



Properties 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:     0.0015      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0015      Y:     0.0000      Z:     0.0000     Total:     0.0015

  Dipole Moment: [D]
     X:     0.0037      Y:     0.0000      Z:     0.0000     Total:     0.0037


*** tstop() called on g11 at Thu Nov  8 16:31:12 2018
Module time:
	user time   =      59.77 seconds =       1.00 minutes
	system time =       0.68 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5006.03 seconds =      83.43 minutes
	system time =      74.28 seconds =       1.24 minutes
	total time  =       1487 seconds =      24.78 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:31:12 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821880763465572 [Eh]
	 Singles Energy            =      -0.0000000000001311 [Eh]
	 Same-Spin Energy          =      -0.2501649329247957 [Eh]
	 Opposite-Spin Energy      =      -0.8158517631823412 [Eh]
	 Correlation Energy        =      -1.0660166961072679 [Eh]
	 Total Energy              =    -231.8482047724538120 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833883109749319 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9790221158188094 [Eh]
	 SCS Correlation Energy    =      -1.0624104267938723 [Eh]
	 SCS Total Energy          =    -231.8445985031404177 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:31:16 2018
Module time:
	user time   =      15.18 seconds =       0.25 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5021.21 seconds =      83.69 minutes
	system time =      74.85 seconds =       1.25 minutes
	total time  =       1491 seconds =      24.85 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84820477245381)

   ==> 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 g11
*** at Thu Nov  8 16:31:16 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -3.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00834  C =      0.00834 [cm^-1]
  Rotational constants: A =   2798.52803  B =    250.12336  C =    250.12332 [MHz]
  Nuclear repulsion =  333.587516893667328

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1977019279E-07.
  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:    95.62893534824171    9.56289e+01   1.36839e-01 
   @DF-RHF iter   1:  -309.62984278942082   -4.05259e+02   5.58281e-02 
   @DF-RHF iter   2:  -106.04953437424038    2.03580e+02   8.19508e-02 DIIS
   @DF-RHF iter   3:  -394.43777923281374   -2.88388e+02   8.79071e-02 DIIS
   @DF-RHF iter   4:  -452.13178629964648   -5.76940e+01   6.56239e-02 DIIS
   @DF-RHF iter   5:  -522.19491077778798   -7.00631e+01   2.04728e-02 DIIS
   @DF-RHF iter   6:  -512.21933635394009    9.97557e+00   1.70116e-02 DIIS
   @DF-RHF iter   7:  -518.72228166994307   -6.50295e+00   1.30482e-02 DIIS
   @DF-RHF iter   8:  -527.05070489003265   -8.32842e+00   4.51621e-03 DIIS
   @DF-RHF iter   9:  -527.47850673581706   -4.27802e-01   1.19106e-03 DIIS
   @DF-RHF iter  10:  -527.50694113510588   -2.84344e-02   5.89699e-04 DIIS
   @DF-RHF iter  11:  -527.51403189272526   -7.09076e-03   2.64003e-04 DIIS
   @DF-RHF iter  12:  -527.51632777547900   -2.29588e-03   5.18765e-05 DIIS
   @DF-RHF iter  13:  -527.51644674756528   -1.18972e-04   1.76079e-05 DIIS
   @DF-RHF iter  14:  -527.51645551364709   -8.76608e-06   6.00148e-06 DIIS
   @DF-RHF iter  15:  -527.51645663547299   -1.12183e-06   1.71997e-06 DIIS
   @DF-RHF iter  16:  -527.51645681029731   -1.74824e-07   5.76068e-07 DIIS
   @DF-RHF iter  17:  -527.51645682964477   -1.93475e-08   9.32917e-08 DIIS
   @DF-RHF iter  18:  -527.51645683049946   -8.54698e-10   3.26974e-08 DIIS
   @DF-RHF iter  19:  -527.51645683054562   -4.61569e-11   8.81261e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.125659     2A    -11.125123     3A    -11.125122  
       4A    -11.123963     5A    -11.123963     6A    -11.123394  
       7A     -7.460281     8A     -5.308579     9A     -5.308579  
      10A     -5.308295    11A     -2.002614    12A     -2.002614  
      13A     -2.002299    14A     -2.002299    15A     -2.002195  
      16A     -1.023607    17A     -0.892150    18A     -0.892150  
      19A     -0.704045    20A     -0.704045    21A     -0.605096  
      22A     -0.587079    23A     -0.528961    24A     -0.497717  
      25A     -0.469290    26A     -0.469290    27A     -0.378896  
      28A     -0.378896    29A     -0.377897    30A     -0.216608  
      31A     -0.216608    32A     -0.122859    33A     -0.122859  
      34A     -0.122332  

    Virtual:                                                              

      35A      0.172187    36A      0.177302    37A      0.177302  
      38A      0.181356    39A      0.192265    40A      0.192265  
      41A      0.198189    42A      0.198189    43A      0.225963  
      44A      0.230072    45A      0.230072    46A      0.252186  
      47A      0.285133    48A      0.296576    49A      0.296576  
      50A      0.310483    51A      0.336533    52A      0.336533  
      53A      0.339768    54A      0.339768    55A      0.350063  
      56A      0.350064    57A      0.367195    58A      0.383436  
      59A      0.389365    60A      0.389365    61A      0.393821  
      62A      0.403234    63A      0.408698    64A      0.414120  
      65A      0.414121    66A      0.421951    67A      0.421951  
      68A      0.433488    69A      0.433489    70A      0.439637  
      71A      0.439637    72A      0.460442    73A      0.460443  
      74A      0.486342    75A      0.489071    76A      0.509871  
      77A      0.515675    78A      0.515675    79A      0.519217  
      80A      0.526333    81A      0.532477    82A      0.532477  
      83A      0.545537    84A      0.546964    85A      0.547184  
      86A      0.547189    87A      0.582194    88A      0.582609  
      89A      0.582611    90A      0.588799    91A      0.588799  
      92A      0.614680    93A      0.614680    94A      0.626825  
      95A      0.636182    96A      0.636183    97A      0.640158  
      98A      0.652607    99A      0.672193   100A      0.672193  
     101A      0.672547   102A      0.672547   103A      0.695023  
     104A      0.695023   105A      0.702102   106A      0.702102  
     107A      0.706058   108A      0.721728   109A      0.721729  
     110A      0.731004   111A      0.731005   112A      0.762437  
     113A      0.765829   114A      0.765862   115A      0.766527  
     116A      0.766528   117A      0.767337   118A      0.772283  
     119A      0.781337   120A      0.806687   121A      0.831588  
     122A      0.861071   123A      0.861072   124A      0.910549  
     125A      0.916029   126A      0.916512   127A      0.916512  
     128A      0.918292   129A      0.940946   130A      0.940946  
     131A      0.951721   132A      0.951722   133A      0.954888  
     134A      0.958540   135A      0.958540   136A      0.996204  
     137A      0.996204   138A      1.000845   139A      1.017178  
     140A      1.017178   141A      1.025776   142A      1.037201  
     143A      1.037202   144A      1.046734   145A      1.083655  
     146A      1.098184   147A      1.098185   148A      1.106097  
     149A      1.193226   150A      1.193694   151A      1.200375  
     152A      1.200375   153A      1.225601   154A      1.225601  
     155A      1.225645   156A      1.239873   157A      1.251266  
     158A      1.251266   159A      1.302923   160A      1.345312  
     161A      1.355548   162A      1.355548   163A      1.382082  
     164A      1.391318   165A      1.401059   166A      1.405947  
     167A      1.405947   168A      1.408337   169A      1.420613  
     170A      1.420617   171A      1.467120   172A      1.501775  
     173A      1.501775   174A      1.530925   175A      1.530926  
     176A      1.531075   177A      1.531075   178A      1.546691  
     179A      1.546692   180A      1.644983   181A      1.658329  
     182A      1.658329   183A      1.675737   184A      1.736065  
     185A      1.736066   186A      1.744290   187A      1.744290  
     188A      1.775562   189A      1.775562   190A      1.781008  
     191A      1.781009   192A      1.814868   193A      1.836715  
     194A      1.836715   195A      1.841324   196A      1.920950  
     197A      1.928444   198A      1.928445   199A      1.992578  
     200A      2.006163   201A      2.013694   202A      2.048984  
     203A      2.048985   204A      2.065686   205A      2.065686  
     206A      2.070315   207A      2.070315   208A      2.126710  
     209A      2.126710   210A      2.142806   211A      2.198994  
     212A      2.198994   213A      2.209938   214A      2.214241  
     215A      2.248264   216A      2.248271   217A      2.304076  
     218A      2.304077   219A      2.306096   220A      2.318919  
     221A      2.318920   222A      2.330846   223A      2.475248  
     224A      2.475249   225A      2.511641   226A      2.511641  
     227A      2.561246   228A      2.572934   229A      2.635128  
     230A      2.743920   231A      2.795292   232A      2.795293  
     233A      2.800616   234A      2.810692   235A      2.810693  
     236A      2.928481   237A      2.928482   238A      2.982633  
     239A      3.064974   240A      3.124783   241A      3.124783  
     242A      3.130915   243A      3.179442   244A      3.179442  
     245A      3.191902   246A      3.230509   247A      3.230509  
     248A      3.294835   249A      3.294836   250A      3.338019  
     251A      3.364337   252A      3.364337   253A      3.458134  
     254A      3.491453   255A      3.494948   256A      3.494949  
     257A      3.524028   258A      3.552454   259A      3.552454  
     260A      3.565343   261A      3.565343   262A      3.570939  
     263A      3.589836   264A      3.589836   265A      3.617550  
     266A      3.617550   267A      3.620401   268A      3.671077  
     269A      3.671078   270A      3.751852   271A      3.751853  
     272A      3.753428   273A      3.761257   274A      3.767309  
     275A      3.767309   276A      3.769001   277A      3.769002  
     278A      3.784630   279A      3.807950   280A      3.814076  
     281A      3.823833   282A      3.823833   283A      3.828117  
     284A      3.865347   285A      3.865348   286A      3.875727  
     287A      3.875728   288A      3.888551   289A      3.911175  
     290A      3.937155   291A      3.937155   292A      3.960859  
     293A      3.960860   294A      4.050535   295A      4.065442  
     296A      4.073356   297A      4.123515   298A      4.123515  
     299A      4.142235   300A      4.169313   301A      4.181472  
     302A      4.187606   303A      4.187607   304A      4.228856  
     305A      4.263099   306A      4.281090   307A      4.281091  
     308A      4.294549   309A      4.294549   310A      4.364976  
     311A      4.366134   312A      4.366135   313A      4.443241  
     314A      4.443241   315A      4.473879   316A      4.473880  
     317A      4.567362   318A      4.567363   319A      4.644099  
     320A      4.658886   321A      4.659361   322A      4.659387  
     323A      4.692202   324A      4.692202   325A      4.713955  
     326A      4.713956   327A      4.714196   328A      4.714196  
     329A      4.762965   330A      4.762965   331A      4.813920  
     332A      4.813920   333A      4.820031   334A      4.929509  
     335A      4.929510   336A      5.024482   337A      5.032963  
     338A      5.065027   339A      5.149052   340A      5.149053  
     341A      5.154502   342A      5.192231   343A      5.192232  
     344A      5.251399   345A      5.251400   346A      5.257122  
     347A      5.257122   348A      5.265981   349A      5.316517  
     350A      5.360691   351A      5.437232   352A      5.437233  
     353A      5.461231   354A      5.667823   355A      5.667824  
     356A      5.689049   357A      5.689050   358A      5.831395  
     359A      5.831397   360A      5.847466   361A      5.865321  
     362A      5.992624   363A      6.089099   364A      6.089099  
     365A      6.193759   366A      6.234339   367A      6.234340  
     368A      6.332918   369A      6.609238   370A      6.609239  
     371A      6.754713   372A      7.315771   373A     24.217315  
     374A     24.395915   375A     24.395915   376A     24.499277  
     377A     24.499279   378A     25.299508   379A     35.522226  
     380A     35.522226   381A     35.590215   382A     43.793274  
     383A    118.966972  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51645683054562

   => Energetics <=

    Nuclear Repulsion Energy =            333.5875168936673276
    One-Electron Energy =               -1503.2972226706692709
    Two-Electron Energy =                 642.1932489464563787
    Total Energy =                       -527.5164568305456214



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -184.2483      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   191.1768      Y:     0.1948      Z:     0.3375

  Dipole Moment: [e a0]
     X:     6.9285      Y:     0.0068      Z:     0.0118     Total:     6.9285

  Dipole Moment: [D]
     X:    17.6104      Y:     0.0173      Z:     0.0300     Total:    17.6105


*** tstop() called on g11 at Thu Nov  8 16:31:41 2018
Module time:
	user time   =      79.43 seconds =       1.32 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =    5100.67 seconds =      85.01 minutes
	system time =      75.87 seconds =       1.26 minutes
	total time  =       1516 seconds =      25.27 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:31:41 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5164568305456214 [Eh]
	 Singles Energy            =      -0.0000000000009794 [Eh]
	 Same-Spin Energy          =      -0.4662194865456296 [Eh]
	 Opposite-Spin Energy      =      -1.2021527481189089 [Eh]
	 Correlation Energy        =      -1.6683722346655181 [Eh]
	 Total Energy              =    -529.1848290652111473 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1554064955152099 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4425832977426907 [Eh]
	 SCS Correlation Energy    =      -1.5979897932588800 [Eh]
	 SCS Total Energy          =    -529.1144466238044970 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:31:47 2018
Module time:
	user time   =      18.21 seconds =       0.30 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    5118.88 seconds =      85.31 minutes
	system time =      76.54 seconds =       1.28 minutes
	total time  =       1522 seconds =      25.37 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18482906521115)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.185316771571        0.000000000000        0.000000000000
        2     -529.184829065211        0.306040373891        0.306040373891

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 3.9     0.306040
Molecule: Setting geometry variable R to 4.237924
Molecule: Setting geometry variable A to 70.709954


   ===> 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 g11
*** at Thu Nov  8 16:31:47 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00795  C =      0.00795 [cm^-1]
  Rotational constants: A =   2798.52771  B =    238.29937  C =    238.29934 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1980164509E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.76910678701813    3.52769e+02   1.37680e-01 
   @DF-RHF iter   1:   -52.21132065156213   -4.04980e+02   7.07315e-02 
   @DF-RHF iter   2:  -256.94297748864324   -2.04732e+02   4.86506e-02 DIIS
   @DF-RHF iter   3:  -294.69033041959790   -3.77474e+01   1.18143e-02 DIIS
   @DF-RHF iter   4:  -296.71003365767160   -2.01970e+00   1.27895e-03 DIIS
   @DF-RHF iter   5:  -296.74070915070894   -3.06755e-02   4.95272e-04 DIIS
   @DF-RHF iter   6:  -296.74338353868723   -2.67439e-03   1.33031e-04 DIIS
   @DF-RHF iter   7:  -296.74355254614096   -1.69007e-04   4.58003e-05 DIIS
   @DF-RHF iter   8:  -296.74357985799577   -2.73119e-05   8.68566e-06 DIIS
   @DF-RHF iter   9:  -296.74358179405004   -1.93605e-06   9.94115e-07 DIIS
   @DF-RHF iter  10:  -296.74358189187609   -9.78260e-08   2.29949e-07 DIIS
   @DF-RHF iter  11:  -296.74358189580789   -3.93180e-09   4.10544e-08 DIIS
   @DF-RHF iter  12:  -296.74358189596722   -1.59332e-10   9.41268e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464594     2A     -5.312779     3A     -5.312779  
       4A     -5.312779     5A     -2.006679     6A     -2.006679  
       7A     -2.006679     8A     -2.006676     9A     -2.006676  
      10A     -0.607680    11A     -0.126072    12A     -0.126072  
      13A     -0.126037  

    Virtual:                                                              

      14A      0.139989    15A      0.161418    16A      0.161418  
      17A      0.182010    18A      0.188045    19A      0.188045  
      20A      0.193711    21A      0.193711    22A      0.225833  
      23A      0.228731    24A      0.258647    25A      0.281235  
      26A      0.281235    27A      0.301901    28A      0.310047  
      29A      0.310047    30A      0.325889    31A      0.334237  
      32A      0.334238    33A      0.342626    34A      0.342626  
      35A      0.344561    36A      0.344561    37A      0.370156  
      38A      0.370156    39A      0.375223    40A      0.390494  
      41A      0.390494    42A      0.394102    43A      0.410489  
      44A      0.424097    45A      0.425434    46A      0.426742  
      47A      0.426743    48A      0.450397    49A      0.453117  
      50A      0.453117    51A      0.461677    52A      0.461677  
      53A      0.467343    54A      0.483807    55A      0.483807  
      56A      0.523828    57A      0.533365    58A      0.533365  
      59A      0.534727    60A      0.534727    61A      0.540072  
      62A      0.558968    63A      0.559128    64A      0.576038  
      65A      0.576039    66A      0.591106    67A      0.591106  
      68A      0.607866    69A      0.613039    70A      0.613039  
      71A      0.628629    72A      0.637277    73A      0.637277  
      74A      0.652446    75A      0.661179    76A      0.661179  
      77A      0.662598    78A      0.662599    79A      0.672030  
      80A      0.672030    81A      0.700923    82A      0.709622  
      83A      0.709625    84A      0.712395    85A      0.712395  
      86A      0.712466    87A      0.736604    88A      0.736605  
      89A      0.738755    90A      0.749549    91A      0.754105  
      92A      0.754108    93A      0.763151    94A      0.763156  
      95A      0.780946    96A      0.822356    97A      0.826409  
      98A      0.849185    99A      0.849186   100A      0.850739  
     101A      0.850740   102A      0.855100   103A      0.857564  
     104A      0.877027   105A      0.877027   106A      0.889424  
     107A      0.920724   108A      0.920725   109A      0.927227  
     110A      0.927228   111A      0.940954   112A      1.005373  
     113A      1.028558   114A      1.028558   115A      1.056318  
     116A      1.085524   117A      1.102213   118A      1.102213  
     119A      1.184724   120A      1.184724   121A      1.196580  
     122A      1.201336   123A      1.202923   124A      1.202975  
     125A      1.284707   126A      1.295504   127A      1.304111  
     128A      1.304111   129A      1.307002   130A      1.307002  
     131A      1.330527   132A      1.334156   133A      1.387405  
     134A      1.402612   135A      1.402902   136A      1.406396  
     137A      1.406401   138A      1.410167   139A      1.410170  
     140A      1.437058   141A      1.437059   142A      1.442632  
     143A      1.475959   144A      1.475959   145A      1.508132  
     146A      1.512268   147A      1.512272   148A      1.514987  
     149A      1.517971   150A      1.517971   151A      1.523588  
     152A      1.551095   153A      1.579439   154A      1.579439  
     155A      1.626165   156A      1.649960   157A      1.649960  
     158A      1.664113   159A      1.680272   160A      1.680273  
     161A      1.694775   162A      1.694775   163A      1.717577  
     164A      1.717577   165A      1.721977   166A      1.721977  
     167A      1.742918   168A      1.742918   169A      1.752639  
     170A      1.752642   171A      1.841543   172A      1.850549  
     173A      1.850585   174A      1.853779   175A      1.914038  
     176A      1.975701   177A      1.982079   178A      1.982079  
     179A      1.996852   180A      2.014721   181A      2.014721  
     182A      2.021862   183A      2.021863   184A      2.069633  
     185A      2.069634   186A      2.109642   187A      2.119206  
     188A      2.119218   189A      2.122716   190A      2.187210  
     191A      2.194979   192A      2.194981   193A      2.217391  
     194A      2.305384   195A      2.310599   196A      2.310599  
     197A      2.400062   198A      2.400063   199A      2.431707  
     200A      2.439417   201A      2.439418   202A      2.452244  
     203A      2.519220   204A      2.519220   205A      2.625995  
     206A      2.713085   207A      2.713085   208A      2.890964  
     209A      2.919063   210A      2.919063   211A      2.927345  
     212A      2.927346   213A      3.396308   214A      3.455748  
     215A      3.579099   216A      3.595863   217A      3.613656  
     218A      3.648551   219A      3.709163   220A      3.709163  
     221A      3.722441   222A      3.732172   223A      3.732173  
     224A      3.735112   225A      3.735112   226A      3.749556  
     227A      3.755502   228A      3.759156   229A      3.759156  
     230A      3.777647   231A      3.782322   232A      3.782325  
     233A      3.855536   234A      3.855537   235A      3.893406  
     236A      3.893406   237A      3.996199   238A      4.057886  
     239A      4.057887   240A      4.144323   241A      4.144324  
     242A      4.149126   243A      4.170515   244A      4.204547  
     245A      4.204547   246A      4.243457   247A      4.243457  
     248A      4.246950   249A      4.246951   250A      4.264661  
     251A      4.274991   252A      4.274991   253A      4.311019  
     254A      4.315497   255A      4.357548   256A      4.357549  
     257A      4.367197   258A      4.374684   259A      4.374684  
     260A      4.380842   261A      4.390924   262A      4.390925  
     263A      4.408043   264A      4.418036   265A      4.418036  
     266A      4.446669   267A      4.446670   268A      4.473264  
     269A      4.626692   270A      4.649398   271A      4.649399  
     272A      4.679735   273A      4.704603   274A      4.717545  
     275A      4.717545   276A      4.792651   277A      4.792651  
     278A      4.807712   279A      4.807713   280A      4.818212  
     281A      4.818212   282A      4.824562   283A      4.825243  
     284A      4.826499   285A      4.830681   286A      4.848931  
     287A      4.848931   288A      4.849978   289A      4.897365  
     290A      4.897365   291A      4.946273   292A      4.975503  
     293A      4.975503   294A      4.986469   295A      4.986470  
     296A      4.995671   297A      5.015909   298A      5.015909  
     299A      5.031672   300A      5.086050   301A      5.108778  
     302A      5.108779   303A      5.124976   304A      5.130524  
     305A      5.139966   306A      5.139968   307A      5.159713  
     308A      5.159714   309A      5.190521   310A      5.190522  
     311A      5.215594   312A      5.250800   313A      5.250801  
     314A      5.324033   315A      5.324033   316A      5.368095  
     317A      5.444370   318A      5.483593   319A      5.483593  
     320A      5.559455   321A      5.559456   322A      5.619387  
     323A      5.619388   324A      5.659993   325A      5.660671  
     326A      5.660672   327A      5.762837   328A      5.860578  
     329A      5.925803   330A      6.014344   331A      6.014345  
     332A      6.025836   333A      6.025836   334A      6.051915  
     335A      6.141383   336A      6.141385   337A      6.152742  
     338A      6.244756   339A      6.244756   340A      6.265659  
     341A      6.387022   342A      6.479753   343A      6.479753  
     344A      6.504642   345A      6.530426   346A      6.622006  
     347A      6.622007   348A      7.185167   349A      7.185168  
     350A      7.224522   351A      7.224523   352A      7.258730  
     353A      7.267627   354A      7.421381   355A      7.421383  
     356A      7.693975   357A      7.825836   358A      7.837975  
     359A      7.837979   360A      7.907239   361A      8.044632  
     362A      8.044633   363A      8.142263   364A      8.142265  
     365A      8.506664   366A      8.544339   367A     10.922927  
     368A     11.103871   369A     11.103873   370A     11.117167  
     371A     11.117167   372A     11.734987   373A     35.514462  
     374A     35.514462   375A     35.578201   376A     43.778987  
     377A     66.762970   378A     66.947364   379A     66.947364  
     380A     67.063045   381A     67.063047   382A     67.910539  
     383A    118.960021  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358189596722

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427963099117733
    Two-Electron Energy =                 227.8992144139445770
    Total Energy =                       -296.7435818959671678



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -188.9726      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   196.5341      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     7.5615      Y:     0.0075      Z:     0.0130     Total:     7.5615

  Dipole Moment: [D]
     X:    19.2194      Y:     0.0191      Z:     0.0331     Total:    19.2194


*** tstop() called on g11 at Thu Nov  8 16:32:05 2018
Module time:
	user time   =      60.20 seconds =       1.00 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5179.86 seconds =      86.33 minutes
	system time =      77.06 seconds =       1.28 minutes
	total time  =       1540 seconds =      25.67 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:32:05 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435818959672247 [Eh]
	 Singles Energy            =      -0.0000000000002754 [Eh]
	 Same-Spin Energy          =      -0.2120011920335412 [Eh]
	 Opposite-Spin Energy      =      -0.3812446802715326 [Eh]
	 Correlation Energy        =      -0.5932458723053492 [Eh]
	 Total Energy              =    -297.3368277682725989 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706670640111804 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4574936163258391 [Eh]
	 SCS Correlation Energy    =      -0.5281606803372949 [Eh]
	 SCS Total Energy          =    -297.2717425763045185 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:32:09 2018
Module time:
	user time   =      13.62 seconds =       0.23 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5193.49 seconds =      86.56 minutes
	system time =      77.55 seconds =       1.29 minutes
	total time  =       1544 seconds =      25.73 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33682776827260)

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


*** tstart() called on g11
*** at Thu Nov  8 16:32:09 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00795  C =      0.00795 [cm^-1]
  Rotational constants: A =   2798.52771  B =    238.29937  C =    238.29934 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1980164509E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25062218476356   -2.35251e+02   2.56896e-02 
   @DF-RHF iter   1:  -230.69429762876257    4.55632e+00   1.70738e-03 
   @DF-RHF iter   2:  -230.77534286511991   -8.10452e-02   4.68287e-04 DIIS
   @DF-RHF iter   3:  -230.78122787930488   -5.88501e-03   1.67134e-04 DIIS
   @DF-RHF iter   4:  -230.78208761698747   -8.59738e-04   5.15991e-05 DIIS
   @DF-RHF iter   5:  -230.78217697792920   -8.93609e-05   1.20484e-05 DIIS
   @DF-RHF iter   6:  -230.78218663973720   -9.66181e-06   3.36575e-06 DIIS
   @DF-RHF iter   7:  -230.78218743433109   -7.94594e-07   6.14145e-07 DIIS
   @DF-RHF iter   8:  -230.78218745985998   -2.55289e-08   1.36425e-07 DIIS
   @DF-RHF iter   9:  -230.78218746073378   -8.73797e-10   5.46143e-08 DIIS
   @DF-RHF iter  10:  -230.78218746083093   -9.71454e-11   6.32675e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241736     2A    -11.241200     3A    -11.241200  
       4A    -11.240040     5A    -11.240040     6A    -11.239471  
       7A     -1.141573     8A     -1.009171     9A     -1.009170  
      10A     -0.819922    11A     -0.819922    12A     -0.702556  
      13A     -0.642938    14A     -0.614226    15A     -0.584492  
      16A     -0.584491    17A     -0.497101    18A     -0.493715  
      19A     -0.493715    20A     -0.334822    21A     -0.334822  

    Virtual:                                                              

      22A      0.045945    23A      0.053734    24A      0.053734  
      25A      0.070527    26A      0.096242    27A      0.096242  
      28A      0.104977    29A      0.106432    30A      0.106432  
      31A      0.112858    32A      0.112858    33A      0.136039  
      34A      0.155778    35A      0.192350    36A      0.192350  
      37A      0.203334    38A      0.203334    39A      0.204029  
      40A      0.209775    41A      0.209777    42A      0.212407  
      43A      0.237003    44A      0.237003    45A      0.238633  
      46A      0.245047    47A      0.245047    48A      0.256759  
      49A      0.276284    50A      0.290448    51A      0.290448  
      52A      0.296408    53A      0.306972    54A      0.309050  
      55A      0.309050    56A      0.321467    57A      0.321467  
      58A      0.331202    59A      0.331202    60A      0.340505  
      61A      0.340505    62A      0.348454    63A      0.348454  
      64A      0.387748    65A      0.388953    66A      0.392964  
      67A      0.399826    68A      0.410267    69A      0.424128  
      70A      0.424128    71A      0.433975    72A      0.437123  
      73A      0.437123    74A      0.438171    75A      0.463412  
      76A      0.463412    77A      0.472850    78A      0.484345  
      79A      0.484345    80A      0.486338    81A      0.486338  
      82A      0.506663    83A      0.506663    84A      0.520482  
      85A      0.521858    86A      0.539970    87A      0.563900  
      88A      0.566970    89A      0.566970    90A      0.568742  
      91A      0.568742    92A      0.587032    93A      0.587032  
      94A      0.605728    95A      0.605728    96A      0.616705  
      97A      0.616705    98A      0.635635    99A      0.635635  
     100A      0.651103   101A      0.651576   102A      0.670163  
     103A      0.670165   104A      0.670336   105A      0.676876  
     106A      0.696503   107A      0.709106   108A      0.709106  
     109A      0.733676   110A      0.733679   111A      0.757131  
     112A      0.765657   113A      0.765661   114A      0.790670  
     115A      0.800893   116A      0.807157   117A      0.807652  
     118A      0.826385   119A      0.826385   120A      0.834067  
     121A      0.834067   122A      0.840163   123A      0.840163  
     124A      0.853225   125A      0.855749   126A      0.855753  
     127A      0.883447   128A      0.883447   129A      0.888398  
     130A      0.907270   131A      0.907270   132A      0.910760  
     133A      0.924969   134A      0.924969   135A      0.965881  
     136A      0.986073   137A      0.986074   138A      0.996757  
     139A      1.070048   140A      1.082885   141A      1.085103  
     142A      1.085103   143A      1.107969   144A      1.121111  
     145A      1.121111   146A      1.123820   147A      1.134663  
     148A      1.134663   149A      1.161908   150A      1.248280  
     151A      1.248796   152A      1.248796   153A      1.272226  
     154A      1.280647   155A      1.292355   156A      1.387937  
     157A      1.387937   158A      1.390539   159A      1.390539  
     160A      1.416341   161A      1.416342   162A      1.436197  
     163A      1.436197   164A      1.530999   165A      1.536644  
     166A      1.536645   167A      1.564062   168A      1.620246  
     169A      1.620246   170A      1.658955   171A      1.658955  
     172A      1.668802   173A      1.668802   174A      1.704639  
     175A      1.723760   176A      1.723760   177A      1.808406  
     178A      1.811239   179A      1.811240   180A      1.876507  
     181A      1.890732   182A      1.913851   183A      1.947158  
     184A      1.947159   185A      1.977386   186A      1.977387  
     187A      1.979467   188A      1.990119   189A      1.992248  
     190A      1.992249   191A      2.001924   192A      2.002436  
     193A      2.002437   194A      2.012170   195A      2.012171  
     196A      2.061805   197A      2.084655   198A      2.084656  
     199A      2.089608   200A      2.097098   201A      2.097112  
     202A      2.104227   203A      2.178933   204A      2.178933  
     205A      2.191619   206A      2.207487   207A      2.207488  
     208A      2.218517   209A      2.334401   210A      2.334401  
     211A      2.356482   212A      2.361898   213A      2.361898  
     214A      2.389547   215A      2.389548   216A      2.397383  
     217A      2.397383   218A      2.454794   219A      2.460651  
     220A      2.514991   221A      2.629644   222A      2.677845  
     223A      2.677846   224A      2.683322   225A      2.693926  
     226A      2.693926   227A      2.811790   228A      2.811790  
     229A      2.865478   230A      2.948558   231A      3.007516  
     232A      3.007516   233A      3.013019   234A      3.063225  
     235A      3.063225   236A      3.073004   237A      3.113220  
     238A      3.113221   239A      3.180009   240A      3.180009  
     241A      3.223368   242A      3.250261   243A      3.250261  
     244A      3.343642   245A      3.374450   246A      3.376970  
     247A      3.376970   248A      3.406594   249A      3.435894  
     250A      3.435894   251A      3.449876   252A      3.449876  
     253A      3.457400   254A      3.475693   255A      3.475693  
     256A      3.500845   257A      3.500845   258A      3.504364  
     259A      3.554313   260A      3.554314   261A      3.637953  
     262A      3.637953   263A      3.690666   264A      3.696350  
     265A      3.705744   266A      3.705745   267A      3.712381  
     268A      3.737203   269A      3.737204   270A      3.755638  
     271A      3.755638   272A      3.774066   273A      3.792542  
     274A      3.820319   275A      3.820319   276A      3.845556  
     277A      3.845557   278A      3.934551   279A      3.950788  
     280A      3.956265   281A      4.007794   282A      4.007794  
     283A      4.028064   284A      4.054782   285A      4.066758  
     286A      4.072018   287A      4.072019   288A      4.112501  
     289A      4.146136   290A      4.165842   291A      4.165842  
     292A      4.180160   293A      4.180161   294A      4.224189  
     295A      4.251614   296A      4.251615   297A      4.285305  
     298A      4.328836   299A      4.328836   300A      4.357941  
     301A      4.357942   302A      4.452835   303A      4.452836  
     304A      4.532090   305A      4.546425   306A      4.546474  
     307A      4.546926   308A      4.577576   309A      4.577576  
     310A      4.597161   311A      4.597162   312A      4.597574  
     313A      4.597575   314A      4.649870   315A      4.649870  
     316A      4.700314   317A      4.700314   318A      4.706236  
     319A      4.815010   320A      4.815010   321A      4.915683  
     322A      4.945759   323A      5.035048   324A      5.035048  
     325A      5.041474   326A      5.077390   327A      5.077391  
     328A      5.135242   329A      5.135243   330A      5.141051  
     331A      5.141051   332A      5.149182   333A      5.202696  
     334A      5.244898   335A      5.322360   336A      5.322362  
     337A      5.347708   338A      5.554010   339A      5.554011  
     340A      5.575521   341A      5.575522   342A      5.715823  
     343A      5.715825   344A      5.733461   345A      5.749995  
     346A      5.877972   347A      5.974547   348A      5.974547  
     349A      6.076815   350A      6.119782   351A      6.119782  
     352A      6.217335   353A      6.494448   354A      6.494449  
     355A      6.639459   356A      7.200669   357A     10.167071  
     358A     10.167071   359A     10.203383   360A     10.207071  
     361A     10.209204   362A     10.209204   363A     10.213194  
     364A     10.216669   365A     10.216670   366A     10.252323  
     367A     12.696661   368A     12.696661   369A     12.737883  
     370A     12.740980   371A     12.740982   372A     17.064952  
     373A     24.101229   374A     24.279606   375A     24.279606  
     376A     24.382840   377A     24.382842   378A     25.183433  
     379A     84.155846   380A     84.155846   381A     84.230882  
     382A     88.250767   383A    289.043889  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218746083093

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7024594068271881
    Two-Electron Energy =                 277.3249094379635267
    Total Energy =                       -230.7821874608309258



Properties 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:     0.0015      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0015      Y:     0.0000      Z:     0.0000     Total:     0.0015

  Dipole Moment: [D]
     X:     0.0039      Y:     0.0000      Z:     0.0000     Total:     0.0039


*** tstop() called on g11 at Thu Nov  8 16:32:29 2018
Module time:
	user time   =      59.92 seconds =       1.00 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    5253.44 seconds =      87.56 minutes
	system time =      78.18 seconds =       1.30 minutes
	total time  =       1564 seconds =      26.07 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:32:29 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821874608309258 [Eh]
	 Singles Energy            =      -0.0000000000001296 [Eh]
	 Same-Spin Energy          =      -0.2501566821681931 [Eh]
	 Opposite-Spin Energy      =      -0.8158203245197386 [Eh]
	 Correlation Energy        =      -1.0659770066880614 [Eh]
	 Total Energy              =    -231.8481644675189841 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833855607227310 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9789843894236863 [Eh]
	 SCS Correlation Energy    =      -1.0623699501465469 [Eh]
	 SCS Total Energy          =    -231.8445574109774725 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:32:34 2018
Module time:
	user time   =      14.91 seconds =       0.25 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5268.35 seconds =      87.81 minutes
	system time =      78.72 seconds =       1.31 minutes
	total time  =       1569 seconds =      26.15 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84816446751898)

   ==> 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 g11
*** at Thu Nov  8 16:32:34 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00795  C =      0.00795 [cm^-1]
  Rotational constants: A =   2798.52771  B =    238.29937  C =    238.29934 [MHz]
  Nuclear repulsion =  330.729423978427690

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1980164509E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:    95.60633662592379    9.56063e+01   1.36524e-01 
   @DF-RHF iter   1:  -309.42152248324390   -4.05028e+02   5.58382e-02 
   @DF-RHF iter   2:  -103.81140047004621    2.05610e+02   8.17930e-02 DIIS
   @DF-RHF iter   3:  -445.13132218389757   -3.41320e+02   6.72258e-02 DIIS
   @DF-RHF iter   4:  -521.41412524870498   -7.62828e+01   2.22156e-02 DIIS
   @DF-RHF iter   5:  -493.86667094460205    2.75475e+01   2.47752e-02 DIIS
   @DF-RHF iter   6:  -523.08476549232944   -2.92181e+01   9.68642e-03 DIIS
   @DF-RHF iter   7:  -527.13144771586747   -4.04668e+00   4.21393e-03 DIIS
   @DF-RHF iter   8:  -527.44525786593169   -3.13810e-01   1.46653e-03 DIIS
   @DF-RHF iter   9:  -527.50756853010387   -6.23107e-02   5.58045e-04 DIIS
   @DF-RHF iter  10:  -527.51653756436781   -8.96903e-03   1.68466e-04 DIIS
   @DF-RHF iter  11:  -527.51746916804257   -9.31604e-04   2.96002e-05 DIIS
   @DF-RHF iter  12:  -527.51753314105099   -6.39730e-05   8.02708e-06 DIIS
   @DF-RHF iter  13:  -527.51753840428364   -5.26323e-06   3.17561e-06 DIIS
   @DF-RHF iter  14:  -527.51753893544753   -5.31164e-07   1.07089e-06 DIIS
   @DF-RHF iter  15:  -527.51753899806113   -6.26136e-08   2.91242e-07 DIIS
   @DF-RHF iter  16:  -527.51753900306653   -5.00540e-09   1.32470e-07 DIIS
   @DF-RHF iter  17:  -527.51753900374320   -6.76664e-10   2.32928e-08 DIIS
   @DF-RHF iter  18:  -527.51753900376445   -2.12594e-11   7.28272e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.127605     2A    -11.127068     3A    -11.127068  
       4A    -11.125908     5A    -11.125908     6A    -11.125340  
       7A     -7.460755     8A     -5.309041     9A     -5.309041  
      10A     -5.308783    11A     -2.003062    12A     -2.003062  
      13A     -2.002775    14A     -2.002775    15A     -2.002680  
      16A     -1.025605    17A     -0.894108    18A     -0.894107  
      19A     -0.705953    20A     -0.705953    21A     -0.605237  
      22A     -0.588972    23A     -0.530780    24A     -0.499663  
      25A     -0.471174    26A     -0.471174    27A     -0.380764  
      28A     -0.380764    29A     -0.379801    30A     -0.218425  
      31A     -0.218424    32A     -0.123228    33A     -0.123228  
      34A     -0.122763  

    Virtual:                                                              

      35A      0.171148    36A      0.176788    37A      0.176788  
      38A      0.182154    39A      0.191941    40A      0.191941  
      41A      0.197386    42A      0.197386    43A      0.225147  
      44A      0.228379    45A      0.228379    46A      0.252271  
      47A      0.282991    48A      0.295849    49A      0.295849  
      50A      0.309290    51A      0.335586    52A      0.335586  
      53A      0.337463    54A      0.337463    55A      0.349205  
      56A      0.349205    57A      0.363585    58A      0.382030  
      59A      0.388464    60A      0.388464    61A      0.392873  
      62A      0.402325    63A      0.407101    64A      0.411774  
      65A      0.411776    66A      0.420313    67A      0.420313  
      68A      0.431895    69A      0.431895    70A      0.438467  
      71A      0.438467    72A      0.457750    73A      0.457750  
      74A      0.483816    75A      0.487896    76A      0.508410  
      77A      0.516106    78A      0.516107    79A      0.517655  
      80A      0.525325    81A      0.531230    82A      0.531230  
      83A      0.540239    84A      0.544109    85A      0.545066  
      86A      0.545072    87A      0.579947    88A      0.579948  
      89A      0.581163    90A      0.587542    91A      0.587542  
      92A      0.613982    93A      0.613983    94A      0.625660  
      95A      0.633227    96A      0.633229    97A      0.638458  
      98A      0.651166    99A      0.669109   100A      0.669109  
     101A      0.671679   102A      0.671680   103A      0.693203  
     104A      0.693204   105A      0.702063   106A      0.702064  
     107A      0.713499   108A      0.718162   109A      0.718164  
     110A      0.730838   111A      0.730838   112A      0.761319  
     113A      0.761494   114A      0.762075   115A      0.764442  
     116A      0.767817   117A      0.767819   118A      0.771151  
     119A      0.780788   120A      0.805341   121A      0.820414  
     122A      0.852311   123A      0.852311   124A      0.908984  
     125A      0.912449   126A      0.912449   127A      0.914523  
     128A      0.916689   129A      0.938534   130A      0.938534  
     131A      0.948885   132A      0.948885   133A      0.952598  
     134A      0.956123   135A      0.956123   136A      0.994646  
     137A      0.994646   138A      0.999294   139A      1.015593  
     140A      1.015594   141A      1.024325   142A      1.032481  
     143A      1.035141   144A      1.035143   145A      1.081761  
     146A      1.097360   147A      1.097361   148A      1.104395  
     149A      1.191275   150A      1.191569   151A      1.197852  
     152A      1.197852   153A      1.221927   154A      1.221927  
     155A      1.223896   156A      1.238068   157A      1.249592  
     158A      1.249593   159A      1.298699   160A      1.341659  
     161A      1.356383   162A      1.356383   163A      1.380445  
     164A      1.390715   165A      1.396622   166A      1.407976  
     167A      1.409038   168A      1.409038   169A      1.415490  
     170A      1.415493   171A      1.455426   172A      1.500077  
     173A      1.500077   174A      1.521563   175A      1.521563  
     176A      1.528754   177A      1.528754   178A      1.545013  
     179A      1.545014   180A      1.642378   181A      1.653053  
     182A      1.653053   183A      1.674023   184A      1.733559  
     185A      1.733560   186A      1.737896   187A      1.737897  
     188A      1.773356   189A      1.773356   190A      1.779771  
     191A      1.779771   192A      1.813249   193A      1.827334  
     194A      1.834932   195A      1.834932   196A      1.919171  
     197A      1.926043   198A      1.926043   199A      1.990691  
     200A      2.004300   201A      2.010591   202A      2.045614  
     203A      2.045615   204A      2.061525   205A      2.061525  
     206A      2.069489   207A      2.069489   208A      2.124833  
     209A      2.124833   210A      2.139030   211A      2.190993  
     212A      2.195937   213A      2.195937   214A      2.212423  
     215A      2.231399   216A      2.231405   217A      2.300116  
     218A      2.300117   219A      2.304267   220A      2.316672  
     221A      2.316673   222A      2.329099   223A      2.473308  
     224A      2.473308   225A      2.509501   226A      2.509501  
     227A      2.550419   228A      2.570940   229A      2.633093  
     230A      2.742101   231A      2.793315   232A      2.793315  
     233A      2.798638   234A      2.808732   235A      2.808732  
     236A      2.925750   237A      2.925751   238A      2.978945  
     239A      3.063033   240A      3.122477   241A      3.122477  
     242A      3.126731   243A      3.176348   244A      3.176348  
     245A      3.185531   246A      3.228009   247A      3.228009  
     248A      3.291410   249A      3.291410   250A      3.335412  
     251A      3.362481   252A      3.362481   253A      3.456282  
     254A      3.489551   255A      3.491937   256A      3.491938  
     257A      3.516985   258A      3.550094   259A      3.550095  
     260A      3.563741   261A      3.563741   262A      3.569336  
     263A      3.587836   264A      3.587836   265A      3.615442  
     266A      3.615443   267A      3.618510   268A      3.669351  
     269A      3.669352   270A      3.750322   271A      3.750322  
     272A      3.752921   273A      3.759309   274A      3.765285  
     275A      3.765286   276A      3.767087   277A      3.767087  
     278A      3.778276   279A      3.805988   280A      3.811922  
     281A      3.821104   282A      3.821104   283A      3.826217  
     284A      3.857720   285A      3.857721   286A      3.871527  
     287A      3.871527   288A      3.886687   289A      3.907232  
     290A      3.934650   291A      3.934650   292A      3.958798  
     293A      3.958799   294A      4.048618   295A      4.063583  
     296A      4.071499   297A      4.121506   298A      4.121506  
     299A      4.140400   300A      4.167483   301A      4.179359  
     302A      4.185638   303A      4.185639   304A      4.226917  
     305A      4.261142   306A      4.278974   307A      4.278974  
     308A      4.292518   309A      4.292518   310A      4.358992  
     311A      4.364189   312A      4.364190   313A      4.441073  
     314A      4.441073   315A      4.469459   316A      4.469460  
     317A      4.565400   318A      4.565401   319A      4.642364  
     320A      4.654919   321A      4.657592   322A      4.657626  
     323A      4.690351   324A      4.690351   325A      4.711757  
     326A      4.711758   327A      4.712149   328A      4.712149  
     329A      4.760923   330A      4.760923   331A      4.811974  
     332A      4.811974   333A      4.818145   334A      4.927467  
     335A      4.927467   336A      5.013122   337A      5.031008  
     338A      5.060031   339A      5.147006   340A      5.147007  
     341A      5.152743   342A      5.190043   343A      5.190044  
     344A      5.249288   345A      5.249289   346A      5.255080  
     347A      5.255081   348A      5.264026   349A      5.314691  
     350A      5.358894   351A      5.435192   352A      5.435194  
     353A      5.459423   354A      5.665978   355A      5.665978  
     356A      5.687103   357A      5.687104   358A      5.828182  
     359A      5.828183   360A      5.844866   361A      5.863439  
     362A      5.990630   363A      6.087193   364A      6.087193  
     365A      6.191803   366A      6.232345   367A      6.232345  
     368A      6.331003   369A      6.607359   370A      6.607359  
     371A      6.752840   372A      7.313889   373A     24.215181  
     374A     24.393731   375A     24.393731   376A     24.497022  
     377A     24.497024   378A     25.297538   379A     35.518239  
     380A     35.518239   381A     35.582055   382A     43.782797  
     383A    118.963908  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51753900376445

   => Energetics <=

    Nuclear Repulsion Energy =            330.7294239784276897
    One-Electron Energy =               -1497.4919410524221348
    Two-Electron Energy =                 639.2449780702298767
    Total Energy =                       -527.5175390037644547



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -188.9726      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   196.0931      Y:     0.1948      Z:     0.3375

  Dipole Moment: [e a0]
     X:     7.1205      Y:     0.0068      Z:     0.0118     Total:     7.1205

  Dipole Moment: [D]
     X:    18.0985      Y:     0.0174      Z:     0.0301     Total:    18.0985


*** tstop() called on g11 at Thu Nov  8 16:32:56 2018
Module time:
	user time   =      76.90 seconds =       1.28 minutes
	system time =       1.06 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    5345.28 seconds =      89.09 minutes
	system time =      79.78 seconds =       1.33 minutes
	total time  =       1591 seconds =      26.52 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:32:56 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5175390037644547 [Eh]
	 Singles Energy            =      -0.0000000000002101 [Eh]
	 Same-Spin Energy          =      -0.4656788892787221 [Eh]
	 Opposite-Spin Energy      =      -1.2013875480487441 [Eh]
	 Correlation Energy        =      -1.6670664373276765 [Eh]
	 Total Energy              =    -529.1846054410921170 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1552262964262407 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4416650576584928 [Eh]
	 SCS Correlation Energy    =      -1.5968913540849436 [Eh]
	 SCS Total Energy          =    -529.1144303578494146 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:33:01 2018
Module time:
	user time   =      18.25 seconds =       0.30 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5363.53 seconds =      89.39 minutes
	system time =      80.38 seconds =       1.34 minutes
	total time  =       1596 seconds =      26.60 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18460544109212)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.184992235792        0.000000000000        0.000000000000
        2     -529.184605441092        0.242717348465        0.242717348465

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

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

X, E_int [kcal/mol]: 4.0     0.242717
Molecule: Setting geometry variable R to 4.332436
Molecule: Setting geometry variable A to 71.146841


   ===> 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 g11
*** at Thu Nov  8 16:33:01 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00758  C =      0.00758 [cm^-1]
  Rotational constants: A =   2798.52742  B =    227.28310  C =    227.28307 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1986033624E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.79471140220630    3.52795e+02   1.37389e-01 
   @DF-RHF iter   1:   -51.55504377220215   -4.04350e+02   7.05594e-02 
   @DF-RHF iter   2:  -256.90337029828567   -2.05348e+02   4.86104e-02 DIIS
   @DF-RHF iter   3:  -294.66006164190225   -3.77567e+01   1.19208e-02 DIIS
   @DF-RHF iter   4:  -296.70751573161249   -2.04745e+00   1.28740e-03 DIIS
   @DF-RHF iter   5:  -296.74052290276575   -3.30072e-02   5.16131e-04 DIIS
   @DF-RHF iter   6:  -296.74338744260376   -2.86454e-03   1.33766e-04 DIIS
   @DF-RHF iter   7:  -296.74355572100535   -1.68278e-04   4.65686e-05 DIIS
   @DF-RHF iter   8:  -296.74358333864569   -2.76176e-05   8.85836e-06 DIIS
   @DF-RHF iter   9:  -296.74358523323389   -1.89459e-06   9.71804e-07 DIIS
   @DF-RHF iter  10:  -296.74358532742173   -9.41878e-08   2.25545e-07 DIIS
   @DF-RHF iter  11:  -296.74358533132266   -3.90094e-09   4.69300e-08 DIIS
   @DF-RHF iter  12:  -296.74358533147984   -1.57172e-10   1.84019e-08 DIIS
   @DF-RHF iter  13:  -296.74358533149143   -1.15961e-11   2.96002e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464603     2A     -5.312788     3A     -5.312788  
       4A     -5.312788     5A     -2.006687     6A     -2.006687  
       7A     -2.006687     8A     -2.006685     9A     -2.006685  
      10A     -0.607687    11A     -0.126078    12A     -0.126078  
      13A     -0.126045  

    Virtual:                                                              

      14A      0.138597    15A      0.160323    16A      0.160323  
      17A      0.182788    18A      0.188125    19A      0.188125  
      20A      0.192821    21A      0.192821    22A      0.224961  
      23A      0.228605    24A      0.256074    25A      0.280441  
      26A      0.280441    27A      0.299758    28A      0.308266  
      29A      0.308266    30A      0.324610    31A      0.334120  
      32A      0.334120    33A      0.340582    34A      0.340582  
      35A      0.343670    36A      0.343670    37A      0.368879  
      38A      0.368879    39A      0.371560    40A      0.388278  
      41A      0.388279    42A      0.393079    43A      0.409294  
      44A      0.422449    45A      0.423759    46A      0.423761  
      47A      0.424256    48A      0.448146    49A      0.450014  
      50A      0.450014    51A      0.460638    52A      0.460638  
      53A      0.465922    54A      0.483028    55A      0.483028  
      56A      0.522522    57A      0.531611    58A      0.531611  
      59A      0.533273    60A      0.533273    61A      0.539022  
      62A      0.553545    63A      0.557120    64A      0.572366  
      65A      0.572367    66A      0.591247    67A      0.591247  
      68A      0.606699    69A      0.612022    70A      0.612022  
      71A      0.628444    72A      0.635795    73A      0.635795  
      74A      0.651833    75A      0.659078    76A      0.659079  
      77A      0.660276    78A      0.660276    79A      0.672273  
      80A      0.672274    81A      0.699430    82A      0.704635  
      83A      0.707621    84A      0.707624    85A      0.710625  
      86A      0.710625    87A      0.733445    88A      0.733445  
      89A      0.737568    90A      0.748258    91A      0.752342  
      92A      0.752345    93A      0.758176    94A      0.758180  
      95A      0.779909    96A      0.820767    97A      0.830537  
      98A      0.842986    99A      0.842987   100A      0.847649  
     101A      0.847649   102A      0.853128   103A      0.856501  
     104A      0.875116   105A      0.875116   106A      0.887394  
     107A      0.918963   108A      0.918964   109A      0.924876  
     110A      0.924877   111A      0.932767   112A      1.004907  
     113A      1.026478   114A      1.026478   115A      1.051814  
     116A      1.083926   117A      1.100145   118A      1.100145  
     119A      1.181904   120A      1.181905   121A      1.187429  
     122A      1.194625   123A      1.198282   124A      1.198290  
     125A      1.282377   126A      1.293757   127A      1.303354  
     128A      1.303354   129A      1.306787   130A      1.306787  
     131A      1.326791   132A      1.328477   133A      1.387206  
     134A      1.399151   135A      1.399657   136A      1.401831  
     137A      1.401836   138A      1.406373   139A      1.406377  
     140A      1.435416   141A      1.435417   142A      1.439936  
     143A      1.474349   144A      1.474349   145A      1.505512  
     146A      1.505514   147A      1.506021   148A      1.511536  
     149A      1.514056   150A      1.514057   151A      1.521566  
     152A      1.540929   153A      1.576867   154A      1.576867  
     155A      1.624388   156A      1.648068   157A      1.648068  
     158A      1.661761   159A      1.678351   160A      1.678351  
     161A      1.694587   162A      1.694587   163A      1.715318  
     164A      1.715318   165A      1.719843   166A      1.719843  
     167A      1.740005   168A      1.740005   169A      1.742272  
     170A      1.742273   171A      1.835473   172A      1.839659  
     173A      1.847248   174A      1.847255   175A      1.913782  
     176A      1.973558   177A      1.978581   178A      1.978581  
     179A      1.995150   180A      2.012534   181A      2.012534  
     182A      2.021998   183A      2.021999   184A      2.063291  
     185A      2.063292   186A      2.107242   187A      2.109222  
     188A      2.109274   189A      2.110001   190A      2.185160  
     191A      2.192672   192A      2.192673   193A      2.215100  
     194A      2.303206   195A      2.308043   196A      2.308044  
     197A      2.397254   198A      2.397254   199A      2.429456  
     200A      2.436724   201A      2.436725   202A      2.449195  
     203A      2.516386   204A      2.516387   205A      2.622925  
     206A      2.710706   207A      2.710706   208A      2.888780  
     209A      2.916562   210A      2.916562   211A      2.924800  
     212A      2.924801   213A      3.393906   214A      3.453144  
     215A      3.576436   216A      3.593323   217A      3.611009  
     218A      3.644322   219A      3.706435   220A      3.706435  
     221A      3.716998   222A      3.731128   223A      3.731128  
     224A      3.733301   225A      3.733301   226A      3.749469  
     227A      3.754336   228A      3.757438   229A      3.757439  
     230A      3.770826   231A      3.776417   232A      3.776418  
     233A      3.852926   234A      3.852926   235A      3.888655  
     236A      3.888655   237A      3.993559   238A      4.055250  
     239A      4.055251   240A      4.141897   241A      4.141898  
     242A      4.144619   243A      4.168317   244A      4.200634  
     245A      4.200634   246A      4.241105   247A      4.241105  
     248A      4.244248   249A      4.244249   250A      4.262360  
     251A      4.272588   252A      4.272588   253A      4.308670  
     254A      4.311806   255A      4.354998   256A      4.354998  
     257A      4.361420   258A      4.371561   259A      4.371561  
     260A      4.378492   261A      4.387607   262A      4.387607  
     263A      4.405989   264A      4.414420   265A      4.414421  
     266A      4.443183   267A      4.443184   268A      4.470046  
     269A      4.624455   270A      4.646875   271A      4.646876  
     272A      4.677383   273A      4.700048   274A      4.715398  
     275A      4.715398   276A      4.788307   277A      4.788307  
     278A      4.805594   279A      4.805595   280A      4.813745  
     281A      4.813745   282A      4.819790   283A      4.822504  
     284A      4.824023   285A      4.828089   286A      4.846177  
     287A      4.846178   288A      4.847761   289A      4.895094  
     290A      4.895094   291A      4.944077   292A      4.973017  
     293A      4.973018   294A      4.983203   295A      4.983204  
     296A      4.995920   297A      5.013622   298A      5.013623  
     299A      5.029796   300A      5.054957   301A      5.106359  
     302A      5.106360   303A      5.123067   304A      5.127797  
     305A      5.137123   306A      5.137125   307A      5.157305  
     308A      5.157305   309A      5.187729   310A      5.187730  
     311A      5.213338   312A      5.244072   313A      5.244073  
     314A      5.321721   315A      5.321721   316A      5.365521  
     317A      5.441873   318A      5.480920   319A      5.480921  
     320A      5.556278   321A      5.556279   322A      5.617052  
     323A      5.617053   324A      5.655660   325A      5.658101  
     326A      5.658102   327A      5.760518   328A      5.857949  
     329A      5.923521   330A      6.011825   331A      6.011826  
     332A      6.023145   333A      6.023146   334A      6.049529  
     335A      6.138994   336A      6.138996   337A      6.150046  
     338A      6.242329   339A      6.242329   340A      6.263309  
     341A      6.384167   342A      6.476715   343A      6.476715  
     344A      6.502041   345A      6.528000   346A      6.619423  
     347A      6.619423   348A      7.182627   349A      7.182627  
     350A      7.221107   351A      7.221108   352A      7.256071  
     353A      7.265219   354A      7.418069   355A      7.418071  
     356A      7.691477   357A      7.823309   358A      7.835408  
     359A      7.835412   360A      7.904658   361A      8.042003  
     362A      8.042003   363A      8.139745   364A      8.139748  
     365A      8.503948   366A      8.541856   367A     10.920443  
     368A     11.101066   369A     11.101068   370A     11.114104  
     371A     11.114104   372A     11.732326   373A     35.511634  
     374A     35.511634   375A     35.571733   376A     43.770272  
     377A     66.760653   378A     66.944171   379A     66.944171  
     380A     67.059950   381A     67.059952   382A     67.907823  
     383A    118.957779  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358533149143

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6425988688424695
    Two-Electron Energy =                 227.8990135373510100
    Total Energy =                       -296.7435853314914311



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -193.6969      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   201.4475      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     7.7506      Y:     0.0075      Z:     0.0130     Total:     7.7506

  Dipole Moment: [D]
     X:    19.7001      Y:     0.0191      Z:     0.0331     Total:    19.7001


*** tstop() called on g11 at Thu Nov  8 16:33:20 2018
Module time:
	user time   =      61.56 seconds =       1.03 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    5425.82 seconds =      90.43 minutes
	system time =      80.95 seconds =       1.35 minutes
	total time  =       1615 seconds =      26.92 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:33:20 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435853314914311 [Eh]
	 Singles Energy            =      -0.0000000000000323 [Eh]
	 Same-Spin Energy          =      -0.2119391902263646 [Eh]
	 Opposite-Spin Energy      =      -0.3810569114425069 [Eh]
	 Correlation Energy        =      -0.5929961016689038 [Eh]
	 Total Energy              =    -297.3365814331603474 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706463967421215 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4572682937310082 [Eh]
	 SCS Correlation Energy    =      -0.5279146904731621 [Eh]
	 SCS Total Energy          =    -297.2715000219645844 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:33:23 2018
Module time:
	user time   =      13.05 seconds =       0.22 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    5438.87 seconds =      90.65 minutes
	system time =      81.38 seconds =       1.36 minutes
	total time  =       1618 seconds =      26.97 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33658143316035)

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


*** tstart() called on g11
*** at Thu Nov  8 16:33:23 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00758  C =      0.00758 [cm^-1]
  Rotational constants: A =   2798.52742  B =    227.28310  C =    227.28307 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1986033624E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:  -235.25062356700010   -2.35251e+02   2.56894e-02 
   @DF-RHF iter   1:  -230.69433840335847    4.55629e+00   1.70720e-03 
   @DF-RHF iter   2:  -230.77534968890907   -8.10113e-02   4.67994e-04 DIIS
   @DF-RHF iter   3:  -230.78122896643356   -5.87928e-03   1.66967e-04 DIIS
   @DF-RHF iter   4:  -230.78208675531670   -8.57789e-04   5.15743e-05 DIIS
   @DF-RHF iter   5:  -230.78217597723466   -8.92219e-05   1.20422e-05 DIIS
   @DF-RHF iter   6:  -230.78218562537870   -9.64814e-06   3.36563e-06 DIIS
   @DF-RHF iter   7:  -230.78218641996736   -7.94589e-07   6.14074e-07 DIIS
   @DF-RHF iter   8:  -230.78218644548744   -2.55201e-08   1.36429e-07 DIIS
   @DF-RHF iter   9:  -230.78218644636007   -8.72632e-10   5.45910e-08 DIIS
   @DF-RHF iter  10:  -230.78218644645719   -9.71170e-11   6.34650e-09 DIIS

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -11.241733     2A    -11.241197     3A    -11.241197  
       4A    -11.240037     5A    -11.240037     6A    -11.239468  
       7A     -1.141570     8A     -1.009168     9A     -1.009168  
      10A     -0.819919    11A     -0.819919    12A     -0.702554  
      13A     -0.642935    14A     -0.614223    15A     -0.584489  
      16A     -0.584489    17A     -0.497099    18A     -0.493712  
      19A     -0.493712    20A     -0.334821    21A     -0.334820  

    Virtual:                                                              

      22A      0.046507    23A      0.053609    24A      0.053609  
      25A      0.069941    26A      0.095885    27A      0.095885  
      28A      0.103643    29A      0.106442    30A      0.106442  
      31A      0.112949    32A      0.112949    33A      0.136039  
      34A      0.155832    35A      0.192382    36A      0.192382  
      37A      0.202330    38A      0.202330    39A      0.205375  
      40A      0.208783    41A      0.208784    42A      0.212407  
      43A      0.236013    44A      0.236564    45A      0.236564  
      46A      0.245072    47A      0.245072    48A      0.254195  
      49A      0.276287    50A      0.290671    51A      0.290671  
      52A      0.296409    53A      0.306646    54A      0.306646  
      55A      0.306753    56A      0.320516    57A      0.320516  
      58A      0.329683    59A      0.329683    60A      0.340203  
      61A      0.340203    62A      0.347167    63A      0.347168  
      64A      0.383403    65A      0.388955    66A      0.392163  
      67A      0.399830    68A      0.410268    69A      0.424276  
      70A      0.424277    71A      0.433975    72A      0.436539  
      73A      0.436539    74A      0.438173    75A      0.462830  
      76A      0.462830    77A      0.472482    78A      0.484402  
      79A      0.484402    80A      0.484564    81A      0.484564  
      82A      0.506734    83A      0.506734    84A      0.520490  
      85A      0.520508    86A      0.539975    87A      0.559480  
      88A      0.566844    89A      0.566844    90A      0.568234  
      91A      0.568234    92A      0.587004    93A      0.587004  
      94A      0.605670    95A      0.605670    96A      0.614948  
      97A      0.614948    98A      0.636228    99A      0.636228  
     100A      0.651567   101A      0.656577   102A      0.669570  
     103A      0.672980   104A      0.672980   105A      0.676879  
     106A      0.696505   107A      0.706065   108A      0.706065  
     109A      0.731594   110A      0.731596   111A      0.753650  
     112A      0.761227   113A      0.761232   114A      0.782247  
     115A      0.800895   116A      0.807158   117A      0.807651  
     118A      0.825913   119A      0.825913   120A      0.829930  
     121A      0.829930   122A      0.837373   123A      0.837373  
     124A      0.851666   125A      0.851666   126A      0.854322  
     127A      0.883501   128A      0.883501   129A      0.888398  
     130A      0.907149   131A      0.907149   132A      0.910781  
     133A      0.924577   134A      0.924577   135A      0.965889  
     136A      0.986299   137A      0.986300   138A      0.990093  
     139A      1.067777   140A      1.082888   141A      1.084368  
     142A      1.084368   143A      1.107982   144A      1.118733  
     145A      1.118733   146A      1.123822   147A      1.134575  
     148A      1.134575   149A      1.161310   150A      1.244696  
     151A      1.248480   152A      1.248481   153A      1.272224  
     154A      1.279652   155A      1.280632   156A      1.386297  
     157A      1.386298   158A      1.390276   159A      1.390276  
     160A      1.416372   161A      1.416372   162A      1.436099  
     163A      1.436099   164A      1.530523   165A      1.534975  
     166A      1.534975   167A      1.564066   168A      1.620342  
     169A      1.620342   170A      1.658893   171A      1.658893  
     172A      1.669468   173A      1.669468   174A      1.704644  
     175A      1.723896   176A      1.723896   177A      1.808704  
     178A      1.811363   179A      1.811363   180A      1.876511  
     181A      1.890836   182A      1.909861   183A      1.943418  
     184A      1.943419   185A      1.978834   186A      1.978949  
     187A      1.978949   188A      1.986712   189A      1.990078  
     190A      1.990079   191A      1.994966   192A      2.003617  
     193A      2.003618   194A      2.011181   195A      2.011181  
     196A      2.051638   197A      2.083372   198A      2.083373  
     199A      2.084463   200A      2.084473   201A      2.087744  
     202A      2.103721   203A      2.177242   204A      2.177242  
     205A      2.191560   206A      2.206027   207A      2.206027  
     208A      2.218521   209A      2.330843   210A      2.330844  
     211A      2.352767   212A      2.361624   213A      2.361624  
     214A      2.379735   215A      2.379737   216A      2.396425  
     217A      2.396426   218A      2.446614   219A      2.454771  
     220A      2.515008   221A      2.629645   222A      2.677844  
     223A      2.677844   224A      2.683308   225A      2.693921  
     226A      2.693921   227A      2.810973   228A      2.810974  
     229A      2.863733   230A      2.948557   231A      3.007103  
     232A      3.007104   233A      3.011131   234A      3.061903  
     235A      3.061903   236A      3.068605   237A      3.112679  
     238A      3.112679   239A      3.178367   240A      3.178367  
     241A      3.222777   242A      3.250172   243A      3.250172  
     244A      3.343643   245A      3.374513   246A      3.375864  
     247A      3.375864   248A      3.400396   249A      3.435374  
     250A      3.435374   251A      3.449692   252A      3.449693  
     253A      3.457216   254A      3.475292   255A      3.475292  
     256A      3.500379   257A      3.500379   258A      3.504367  
     259A      3.554233   260A      3.554233   261A      3.637834  
     262A      3.637835   263A      3.690669   264A      3.696343  
     265A      3.705314   266A      3.705314   267A      3.712385  
     268A      3.735341   269A      3.735341   270A      3.755232  
     271A      3.755232   272A      3.774069   273A      3.791632  
     274A      3.820233   275A      3.820233   276A      3.845413  
     277A      3.845413   278A      3.934555   279A      3.950786  
     280A      3.956284   281A      4.007682   282A      4.007682  
     283A      4.028068   284A      4.054785   285A      4.066795  
     286A      4.071949   287A      4.071949   288A      4.112499  
     289A      4.146140   290A      4.165610   291A      4.165610  
     292A      4.180027   293A      4.180028   294A      4.214433  
     295A      4.251546   296A      4.251547   297A      4.281424  
     298A      4.328608   299A      4.328608   300A      4.355497  
     301A      4.355498   302A      4.452722   303A      4.452723  
     304A      4.532093   305A      4.543562   306A      4.546477  
     307A      4.546929   308A      4.577535   309A      4.577536  
     310A      4.596951   311A      4.596951   312A      4.597463  
     313A      4.597463   314A      4.649642   315A      4.649643  
     316A      4.700344   317A      4.700344   318A      4.706189  
     319A      4.814817   320A      4.814817   321A      4.915689  
     322A      4.945478   323A      5.034721   324A      5.034722  
     325A      5.041479   326A      5.077113   327A      5.077114  
     328A      5.135088   329A      5.135089   330A      5.140964  
     331A      5.140965   332A      5.149185   333A      5.202700  
     334A      5.244446   335A      5.322219   336A      5.322220  
     337A      5.347711   338A      5.553955   339A      5.553955  
     340A      5.575389   341A      5.575390   342A      5.714626  
     343A      5.714628   344A      5.732802   345A      5.750000  
     346A      5.877866   347A      5.974484   348A      5.974485  
     349A      6.076818   350A      6.119661   351A      6.119661  
     352A      6.217324   353A      6.494444   354A      6.494445  
     355A      6.639462   356A      7.200672   357A     10.162742  
     358A     10.162742   359A     10.202821   360A     10.205797  
     361A     10.207692   362A     10.207693   363A     10.209811  
     364A     10.214018   365A     10.214018   366A     10.243493  
     367A     12.693973   368A     12.693973   369A     12.730971  
     370A     12.733899   371A     12.733901   372A     17.055411  
     373A     24.101530   374A     24.279169   375A     24.279169  
     376A     24.382499   377A     24.382501   378A     25.183408  
     379A     84.152020   380A     84.152021   381A     84.222817  
     382A     88.239737   383A    289.035741  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218644645719

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7025578926838989
    Two-Electron Energy =                 277.3250089381939461
    Total Energy =                       -230.7821864464572172



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0039      Y:     0.0000      Z:     0.0000     Total:     0.0039


*** tstop() called on g11 at Thu Nov  8 16:33:47 2018
Module time:
	user time   =      59.32 seconds =       0.99 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    5498.22 seconds =      91.64 minutes
	system time =      82.02 seconds =       1.37 minutes
	total time  =       1642 seconds =      27.37 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:33:47 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821864464571888 [Eh]
	 Singles Energy            =      -0.0000000000001282 [Eh]
	 Same-Spin Energy          =      -0.2501496903756641 [Eh]
	 Opposite-Spin Energy      =      -0.8157935319408596 [Eh]
	 Correlation Energy        =      -1.0659432223166518 [Eh]
	 Total Energy              =    -231.8481296687738507 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833832301252214 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9789522383290314 [Eh]
	 SCS Correlation Energy    =      -1.0623354684543809 [Eh]
	 SCS Total Energy          =    -231.8445219149115815 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:33:52 2018
Module time:
	user time   =      14.69 seconds =       0.24 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5512.91 seconds =      91.88 minutes
	system time =      82.53 seconds =       1.38 minutes
	total time  =       1647 seconds =      27.45 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84812966877385)

   ==> 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 g11
*** at Thu Nov  8 16:33:52 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.100000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00758  C =      0.00758 [cm^-1]
  Rotational constants: A =   2798.52742  B =    227.28310  C =    227.28307 [MHz]
  Nuclear repulsion =  327.984360126922240

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1986033624E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:    95.63072573174811    9.56307e+01   1.36249e-01 
   @DF-RHF iter   1:  -309.21641814243617   -4.04847e+02   5.57461e-02 
   @DF-RHF iter   2:  -101.41132354737667    2.07805e+02   8.16707e-02 DIIS
   @DF-RHF iter   3:  -444.79206855825316   -3.43381e+02   6.73072e-02 DIIS
   @DF-RHF iter   4:  -521.30770678159411   -7.65156e+01   2.24638e-02 DIIS
   @DF-RHF iter   5:  -493.37831076484224    2.79294e+01   2.48725e-02 DIIS
   @DF-RHF iter   6:  -522.99195349653064   -2.96136e+01   9.78544e-03 DIIS
   @DF-RHF iter   7:  -527.13591130518637   -4.14396e+00   4.16566e-03 DIIS
   @DF-RHF iter   8:  -527.45246249177546   -3.16551e-01   1.39330e-03 DIIS
   @DF-RHF iter   9:  -527.51008033134099   -5.76178e-02   5.17401e-04 DIIS
   @DF-RHF iter  10:  -527.51752959056205   -7.44926e-03   1.60263e-04 DIIS
   @DF-RHF iter  11:  -527.51835502734934   -8.25437e-04   2.72580e-05 DIIS
   @DF-RHF iter  12:  -527.51840974559877   -5.47182e-05   7.44303e-06 DIIS
   @DF-RHF iter  13:  -527.51841408615985   -4.34056e-06   2.55270e-06 DIIS
   @DF-RHF iter  14:  -527.51841445522530   -3.69065e-07   1.06423e-06 DIIS
   @DF-RHF iter  15:  -527.51841450684390   -5.16186e-08   2.41035e-07 DIIS
   @DF-RHF iter  16:  -527.51841451089581   -4.05191e-09   1.00702e-07 DIIS
   @DF-RHF iter  17:  -527.51841451124392   -3.48109e-10   1.98370e-08 DIIS
   @DF-RHF iter  18:  -527.51841451126052   -1.65983e-11   3.65133e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.129521     2A    -11.128985     3A    -11.128984  
       4A    -11.127825     5A    -11.127825     6A    -11.127256  
       7A     -7.461158     8A     -5.309434     9A     -5.309434  
      10A     -5.309199    11A     -2.003440    12A     -2.003440  
      13A     -2.003181    14A     -2.003181    15A     -2.003095  
      16A     -1.027581    17A     -0.896044    18A     -0.896044  
      19A     -0.707839    20A     -0.707839    21A     -0.605369  
      22A     -0.590844    23A     -0.532582    24A     -0.501583  
      25A     -0.473038    26A     -0.473037    27A     -0.382610  
      28A     -0.382610    29A     -0.381718    30A     -0.220274  
      31A     -0.220274    32A     -0.123523    33A     -0.123523  
      34A     -0.123103  

    Virtual:                                                              

      35A      0.170089    36A      0.176214    37A      0.176214  
      38A      0.182967    39A      0.191668    40A      0.191668  
      41A      0.196572    42A      0.196572    43A      0.224322  
      44A      0.226678    45A      0.226678    46A      0.252429  
      47A      0.280872    48A      0.295191    49A      0.295192  
      50A      0.308097    51A      0.334625    52A      0.334625  
      53A      0.335195    54A      0.335195    55A      0.348423  
      56A      0.348423    57A      0.360043    58A      0.380621  
      59A      0.387559    60A      0.387559    61A      0.391914  
      62A      0.401007    63A      0.405575    64A      0.409471  
      65A      0.409472    66A      0.418644    67A      0.418644  
      68A      0.430211    69A      0.430211    70A      0.437199  
      71A      0.437199    72A      0.455111    73A      0.455111  
      74A      0.481506    75A      0.486711    76A      0.506940  
      77A      0.516097    78A      0.516577    79A      0.516578  
      80A      0.524315    81A      0.530046    82A      0.530046  
      83A      0.534326    84A      0.542653    85A      0.542957  
      86A      0.542974    87A      0.577313    88A      0.577314  
      89A      0.579990    90A      0.586238    91A      0.586238  
      92A      0.613206    93A      0.613206    94A      0.624480  
      95A      0.630065    96A      0.630066    97A      0.636713  
      98A      0.649691    99A      0.666327   100A      0.666327  
     101A      0.670849   102A      0.670849   103A      0.691407  
     104A      0.691408   105A      0.702054   106A      0.702054  
     107A      0.714874   108A      0.714877   109A      0.720132  
     110A      0.730651   111A      0.730651   112A      0.757300  
     113A      0.757323   114A      0.761253   115A      0.761358  
     116A      0.769073   117A      0.769074   118A      0.770024  
     119A      0.780075   120A      0.803977   121A      0.809682  
     122A      0.843651   123A      0.843651   124A      0.907428  
     125A      0.908360   126A      0.908361   127A      0.913022  
     128A      0.915085   129A      0.936124   130A      0.936124  
     131A      0.946187   132A      0.946187   133A      0.951447  
     134A      0.953814   135A      0.953815   136A      0.993064  
     137A      0.993064   138A      0.997721   139A      1.013995  
     140A      1.013995   141A      1.019661   142A      1.022877  
     143A      1.033027   144A      1.033028   145A      1.079872  
     146A      1.096450   147A      1.096451   148A      1.102026  
     149A      1.188388   150A      1.189925   151A      1.195349  
     152A      1.195349   153A      1.218187   154A      1.218188  
     155A      1.222097   156A      1.236273   157A      1.247638  
     158A      1.247638   159A      1.295392   160A      1.338379  
     161A      1.356806   162A      1.356806   163A      1.378825  
     164A      1.390250   165A      1.392665   166A      1.407403  
     167A      1.411044   168A      1.411045   169A      1.411143  
     170A      1.411143   171A      1.444453   172A      1.498505  
     173A      1.498505   174A      1.513431   175A      1.513432  
     176A      1.526632   177A      1.526632   178A      1.543336  
     179A      1.543336   180A      1.639785   181A      1.648247  
     182A      1.648247   183A      1.672323   184A      1.731333  
     185A      1.731333   186A      1.732197   187A      1.732197  
     188A      1.771271   189A      1.771271   190A      1.778935  
     191A      1.778935   192A      1.811640   193A      1.813441  
     194A      1.833213   195A      1.833213   196A      1.917434  
     197A      1.924015   198A      1.924015   199A      1.988820  
     200A      2.002461   201A      2.011833   202A      2.042452  
     203A      2.042453   204A      2.058879   205A      2.058880  
     206A      2.068659   207A      2.068659   208A      2.123156  
     209A      2.123156   210A      2.134120   211A      2.173219  
     212A      2.193029   213A      2.193030   214A      2.210551  
     215A      2.215578   216A      2.215583   217A      2.296490  
     218A      2.296490   219A      2.302457   220A      2.314544  
     221A      2.314545   222A      2.327366   223A      2.471393  
     224A      2.471393   225A      2.507411   226A      2.507411  
     227A      2.542038   228A      2.568969   229A      2.631070  
     230A      2.740295   231A      2.791365   232A      2.791366  
     233A      2.796685   234A      2.806796   235A      2.806796  
     236A      2.923338   237A      2.923339   238A      2.975417  
     239A      3.061116   240A      3.120284   241A      3.120284  
     242A      3.122864   243A      3.173292   244A      3.173292  
     245A      3.179854   246A      3.225654   247A      3.225654  
     248A      3.288199   249A      3.288199   250A      3.333089  
     251A      3.360648   252A      3.360648   253A      3.454450  
     254A      3.487659   255A      3.488877   256A      3.488877  
     257A      3.510099   258A      3.547785   259A      3.547786  
     260A      3.562131   261A      3.562131   262A      3.567688  
     263A      3.585864   264A      3.585864   265A      3.613366  
     266A      3.613366   267A      3.616635   268A      3.667505  
     269A      3.667505   270A      3.748714   271A      3.748714  
     272A      3.752505   273A      3.757627   274A      3.762336  
     275A      3.762336   276A      3.766536   277A      3.766536  
     278A      3.772877   279A      3.804046   280A      3.809894  
     281A      3.818339   282A      3.818339   283A      3.824339  
     284A      3.851260   285A      3.851261   286A      3.868697  
     287A      3.868697   288A      3.884858   289A      3.903971  
     290A      3.932518   291A      3.932518   292A      3.956802  
     293A      3.956803   294A      4.046724   295A      4.061746  
     296A      4.069622   297A      4.119526   298A      4.119526  
     299A      4.138585   300A      4.165669   301A      4.177395  
     302A      4.183699   303A      4.183700   304A      4.225003  
     305A      4.259208   306A      4.276892   307A      4.276892  
     308A      4.290558   309A      4.290558   310A      4.353170  
     311A      4.362283   312A      4.362284   313A      4.439005  
     314A      4.439005   315A      4.465194   316A      4.465195  
     317A      4.563466   318A      4.563467   319A      4.640645  
     320A      4.651393   321A      4.655838   322A      4.655881  
     323A      4.688490   324A      4.688491   325A      4.709616  
     326A      4.709617   327A      4.710125   328A      4.710126  
     329A      4.758932   330A      4.758932   331A      4.810192  
     332A      4.810193   333A      4.816285   334A      4.925448  
     335A      4.925449   336A      5.002037   337A      5.029073  
     338A      5.056625   339A      5.144890   340A      5.144891  
     341A      5.150994   342A      5.187933   343A      5.187934  
     344A      5.247236   345A      5.247236   346A      5.253091  
     347A      5.253091   348A      5.262095   349A      5.312884  
     350A      5.356867   351A      5.433209   352A      5.433211  
     353A      5.457633   354A      5.664123   355A      5.664123  
     356A      5.685182   357A      5.685183   358A      5.825134  
     359A      5.825135   360A      5.842386   361A      5.861578  
     362A      5.988681   363A      6.085298   364A      6.085298  
     365A      6.189870   366A      6.230389   367A      6.230389  
     368A      6.329110   369A      6.605503   370A      6.605504  
     371A      6.750989   372A      7.312028   373A     24.213562  
     374A     24.391367   375A     24.391367   376A     24.494759  
     377A     24.494761   378A     25.295595   379A     35.515024  
     380A     35.515024   381A     35.575182   382A     43.773720  
     383A    118.961260  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51841451126052

   => Energetics <=

    Nuclear Repulsion Energy =            327.9843601269222404
    One-Electron Energy =               -1491.9147673098959785
    Two-Electron Energy =                 636.4119926717132785
    Total Energy =                       -527.5184145112605165



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -193.6969      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   201.0109      Y:     0.1949      Z:     0.3376

  Dipole Moment: [e a0]
     X:     7.3139      Y:     0.0069      Z:     0.0119     Total:     7.3140

  Dipole Moment: [D]
     X:    18.5902      Y:     0.0174      Z:     0.0302     Total:    18.5902


*** tstop() called on g11 at Thu Nov  8 16:34:14 2018
Module time:
	user time   =      76.47 seconds =       1.27 minutes
	system time =       0.94 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    5589.41 seconds =      93.16 minutes
	system time =      83.47 seconds =       1.39 minutes
	total time  =       1669 seconds =      27.82 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:34:14 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5184145112605165 [Eh]
	 Singles Energy            =      -0.0000000000000615 [Eh]
	 Same-Spin Energy          =      -0.4652043714830265 [Eh]
	 Opposite-Spin Energy      =      -1.2007168561586232 [Eh]
	 Correlation Energy        =      -1.6659212276417112 [Eh]
	 Total Energy              =    -529.1843357389021776 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1550681238276755 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4408602273903479 [Eh]
	 SCS Correlation Energy    =      -1.5959283512180849 [Eh]
	 SCS Total Energy          =    -529.1143428624785656 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:34:19 2018
Module time:
	user time   =      18.18 seconds =       0.30 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5607.59 seconds =      93.46 minutes
	system time =      84.11 seconds =       1.40 minutes
	total time  =       1674 seconds =      27.90 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18433573890218)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.184711101934        0.000000000000        0.000000000000
        2     -529.184335738902        0.235543868559        0.235543868559

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.1     0.235544
Molecule: Setting geometry variable R to 4.427189
Molecule: Setting geometry variable A to 71.565051


   ===> 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 g11
*** at Thu Nov  8 16:34:19 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00724  C =      0.00724 [cm^-1]
  Rotational constants: A =   2798.52715  B =    217.00360  C =    217.00357 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1993211536E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   352.76907082882070    3.52769e+02   1.37151e-01 
   @DF-RHF iter   1:   -50.37343275412118   -4.03143e+02   7.00546e-02 
   @DF-RHF iter   2:  -256.92808814160963   -2.06555e+02   4.86401e-02 DIIS
   @DF-RHF iter   3:  -294.54872276712081   -3.76206e+01   1.23570e-02 DIIS
   @DF-RHF iter   4:  -296.70356222822790   -2.15484e+00   1.32927e-03 DIIS
   @DF-RHF iter   5:  -296.74044787615139   -3.68856e-02   5.22655e-04 DIIS
   @DF-RHF iter   6:  -296.74339099081516   -2.94311e-03   1.35100e-04 DIIS
   @DF-RHF iter   7:  -296.74356017460661   -1.69184e-04   4.68686e-05 DIIS
   @DF-RHF iter   8:  -296.74358764149025   -2.74669e-05   8.97755e-06 DIIS
   @DF-RHF iter   9:  -296.74358954535239   -1.90386e-06   9.81762e-07 DIIS
   @DF-RHF iter  10:  -296.74358963916109   -9.38087e-08   2.38452e-07 DIIS
   @DF-RHF iter  11:  -296.74358964329610   -4.13502e-09   4.05211e-08 DIIS
   @DF-RHF iter  12:  -296.74358964344651   -1.50408e-10   9.93555e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464614     2A     -5.312799     3A     -5.312799  
       4A     -5.312799     5A     -2.006698     6A     -2.006698  
       7A     -2.006698     8A     -2.006696     9A     -2.006696  
      10A     -0.607695    11A     -0.126086    12A     -0.126086  
      13A     -0.126054  

    Virtual:                                                              

      14A      0.137231    15A      0.159254    16A      0.159254  
      17A      0.183497    18A      0.188179    19A      0.188179  
      20A      0.191928    21A      0.191928    22A      0.224090  
      23A      0.228577    24A      0.253597    25A      0.279731  
      26A      0.279732    27A      0.297680    28A      0.306531  
      29A      0.306531    30A      0.323350    31A      0.334019  
      32A      0.334020    33A      0.338542    34A      0.338542  
      35A      0.342799    36A      0.342799    37A      0.367622  
      38A      0.367622    39A      0.367936    40A      0.386081  
      41A      0.386082    42A      0.392057    43A      0.407664  
      44A      0.420663    45A      0.420665    46A      0.420951  
      47A      0.423091    48A      0.446215    49A      0.446973  
      50A      0.446973    51A      0.459550    52A      0.459550  
      53A      0.464504    54A      0.482298    55A      0.482299  
      56A      0.521240    57A      0.529850    58A      0.529850  
      59A      0.531766    60A      0.531767    61A      0.537984  
      62A      0.548220    63A      0.555113    64A      0.568788  
      65A      0.568789    66A      0.591714    67A      0.591714  
      68A      0.605514    69A      0.610904    70A      0.610904  
      71A      0.628194    72A      0.634339    73A      0.634339  
      74A      0.650790    75A      0.655352    76A      0.655352  
      77A      0.659267    78A      0.659267    79A      0.672763  
      80A      0.672764    81A      0.697288    82A      0.697961  
      83A      0.705480    84A      0.705481    85A      0.708890  
      86A      0.708890    87A      0.731036    88A      0.731036  
      89A      0.736287    90A      0.747156    91A      0.750699  
      92A      0.750702    93A      0.753406    94A      0.753411  
      95A      0.778888    96A      0.819176    97A      0.833645  
      98A      0.836527    99A      0.836527   100A      0.844601  
     101A      0.844601   102A      0.851197   103A      0.855415  
     104A      0.873184   105A      0.873184   106A      0.885400  
     107A      0.916950   108A      0.916951   109A      0.922513  
     110A      0.922514   111A      0.925451   112A      1.004875  
     113A      1.024424   114A      1.024424   115A      1.047381  
     116A      1.082358   117A      1.097654   118A      1.097654  
     119A      1.173786   120A      1.179266   121A      1.179266  
     122A      1.192663   123A      1.194169   124A      1.194173  
     125A      1.280118   126A      1.292059   127A      1.302417  
     128A      1.302417   129A      1.306069   130A      1.306069  
     131A      1.320042   132A      1.326356   133A      1.387120  
     134A      1.396508   135A      1.397065   136A      1.398221  
     137A      1.398227   138A      1.402683   139A      1.402687  
     140A      1.433918   141A      1.433918   142A      1.437353  
     143A      1.472331   144A      1.472331   145A      1.499073  
     146A      1.499074   147A      1.503973   148A      1.506745  
     149A      1.510493   150A      1.510493   151A      1.519572  
     152A      1.532412   153A      1.574686   154A      1.574686  
     155A      1.622579   156A      1.646242   157A      1.646242  
     158A      1.659475   159A      1.676295   160A      1.676296  
     161A      1.694451   162A      1.694452   163A      1.713134  
     164A      1.713134   165A      1.717809   166A      1.717810  
     167A      1.733908   168A      1.733909   169A      1.737194  
     170A      1.737194   171A      1.820015   172A      1.837822  
     173A      1.844397   174A      1.844400   175A      1.913945  
     176A      1.971495   177A      1.975260   178A      1.975261  
     179A      1.993272   180A      2.010393   181A      2.010393  
     182A      2.022353   183A      2.022353   184A      2.057415  
     185A      2.057415   186A      2.098910   187A      2.099655  
     188A      2.099700   189A      2.104924   190A      2.183163  
     191A      2.190995   192A      2.190996   193A      2.212879  
     194A      2.301081   195A      2.305441   196A      2.305441  
     197A      2.394556   198A      2.394556   199A      2.427259  
     200A      2.434173   201A      2.434174   202A      2.446238  
     203A      2.513704   204A      2.513705   205A      2.620370  
     206A      2.708402   207A      2.708402   208A      2.886664  
     209A      2.914137   210A      2.914137   211A      2.922346  
     212A      2.922347   213A      3.391585   214A      3.450633  
     215A      3.573904   216A      3.590867   217A      3.608448  
     218A      3.640105   219A      3.703805   220A      3.703805  
     221A      3.712127   222A      3.729888   223A      3.729888  
     224A      3.731367   225A      3.731367   226A      3.749407  
     227A      3.753335   228A      3.756004   229A      3.756004  
     230A      3.765646   231A      3.771360   232A      3.771361  
     233A      3.850431   234A      3.850431   235A      3.884539  
     236A      3.884539   237A      3.991019   238A      4.052789  
     239A      4.052790   240A      4.139585   241A      4.139588  
     242A      4.140604   243A      4.166188   244A      4.197053  
     245A      4.197053   246A      4.238848   247A      4.238848  
     248A      4.241754   249A      4.241755   250A      4.260136  
     251A      4.270270   252A      4.270270   253A      4.306429  
     254A      4.307859   255A      4.352560   256A      4.352560  
     257A      4.355783   258A      4.368679   259A      4.368679  
     260A      4.376218   261A      4.384522   262A      4.384523  
     263A      4.403992   264A      4.410872   265A      4.410872  
     266A      4.440258   267A      4.440259   268A      4.467287  
     269A      4.622277   270A      4.644499   271A      4.644499  
     272A      4.675109   273A      4.696084   274A      4.713326  
     275A      4.713326   276A      4.784143   277A      4.784143  
     278A      4.803508   279A      4.803509   280A      4.810233  
     281A      4.810234   282A      4.815569   283A      4.820506  
     284A      4.821631   285A      4.825590   286A      4.843557  
     287A      4.843558   288A      4.845612   289A      4.892898  
     290A      4.892899   291A      4.941934   292A      4.970499  
     293A      4.970499   294A      4.980135   295A      4.980136  
     296A      4.995948   297A      5.011442   298A      5.011442  
     299A      5.026514   300A      5.027969   301A      5.104023  
     302A      5.104024   303A      5.121208   304A      5.125173  
     305A      5.134399   306A      5.134400   307A      5.154955  
     308A      5.154955   309A      5.185118   310A      5.185119  
     311A      5.211147   312A      5.238298   313A      5.238299  
     314A      5.319470   315A      5.319470   316A      5.363049  
     317A      5.439463   318A      5.478375   319A      5.478376  
     320A      5.553314   321A      5.553314   322A      5.614812  
     323A      5.614813   324A      5.651753   325A      5.655613  
     326A      5.655613   327A      5.758274   328A      5.855407  
     329A      5.921312   330A      6.009397   331A      6.009398  
     332A      6.020567   333A      6.020567   334A      6.047224  
     335A      6.136687   336A      6.136689   337A      6.147452  
     338A      6.239855   339A      6.239855   340A      6.261046  
     341A      6.381337   342A      6.473832   343A      6.473833  
     344A      6.499538   345A      6.525657   346A      6.616906  
     347A      6.616906   348A      7.180173   349A      7.180174  
     350A      7.217971   351A      7.217972   352A      7.253510  
     353A      7.262887   354A      7.414992   355A      7.414993  
     356A      7.689069   357A      7.820888   358A      7.832947  
     359A      7.832951   360A      7.902171   361A      8.039472  
     362A      8.039473   363A      8.137316   364A      8.137319  
     365A      8.501346   366A      8.539456   367A     10.918158  
     368A     11.098349   369A     11.098350   370A     11.111037  
     371A     11.111038   372A     11.729767   373A     35.509370  
     374A     35.509370   375A     35.566007   376A     43.762697  
     377A     66.758597   378A     66.940873   379A     66.940874  
     380A     67.056936   381A     67.056938   382A     67.905209  
     383A    118.955825  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358964344651

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423383023004590
    Two-Electron Energy =                 227.8987486588539184
    Total Energy =                       -296.7435896434465121



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -198.4212      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   206.3610      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     7.9397      Y:     0.0075      Z:     0.0130     Total:     7.9397

  Dipole Moment: [D]
     X:    20.1807      Y:     0.0191      Z:     0.0331     Total:    20.1808


*** tstop() called on g11 at Thu Nov  8 16:34:37 2018
Module time:
	user time   =      59.95 seconds =       1.00 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5668.30 seconds =      94.47 minutes
	system time =      84.65 seconds =       1.41 minutes
	total time  =       1692 seconds =      28.20 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:34:37 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435896434465121 [Eh]
	 Singles Energy            =      -0.0000000000002996 [Eh]
	 Same-Spin Energy          =      -0.2118847239011590 [Eh]
	 Opposite-Spin Energy      =      -0.3808934424567972 [Eh]
	 Correlation Energy        =      -0.5927781663582559 [Eh]
	 Total Energy              =    -297.3363678098047558 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706282413003863 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4570721309481567 [Eh]
	 SCS Correlation Energy    =      -0.5277003722488427 [Eh]
	 SCS Total Energy          =    -297.2712900156953424 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:34:41 2018
Module time:
	user time   =      12.90 seconds =       0.22 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5681.20 seconds =      94.69 minutes
	system time =      85.09 seconds =       1.42 minutes
	total time  =       1696 seconds =      28.27 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33636780980476)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:34:41 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00724  C =      0.00724 [cm^-1]
  Rotational constants: A =   2798.52715  B =    217.00360  C =    217.00357 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1993211536E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062435833752   -2.35251e+02   2.56892e-02 
   @DF-RHF iter   1:  -230.69438162165449    4.55624e+00   1.70700e-03 
   @DF-RHF iter   2:  -230.77535671227886   -8.09751e-02   4.67677e-04 DIIS
   @DF-RHF iter   3:  -230.78122984774285   -5.87314e-03   1.66786e-04 DIIS
   @DF-RHF iter   4:  -230.78208553357112   -8.55686e-04   5.15477e-05 DIIS
   @DF-RHF iter   5:  -230.78217460662580   -8.90731e-05   1.20356e-05 DIIS
   @DF-RHF iter   6:  -230.78218424024925   -9.63362e-06   3.36550e-06 DIIS
   @DF-RHF iter   7:  -230.78218503483248   -7.94583e-07   6.13995e-07 DIIS
   @DF-RHF iter   8:  -230.78218506034347   -2.55110e-08   1.36423e-07 DIIS
   @DF-RHF iter   9:  -230.78218506121459   -8.71125e-10   5.45656e-08 DIIS
   @DF-RHF iter  10:  -230.78218506131151   -9.69180e-11   6.36176e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241729     2A    -11.241194     3A    -11.241194  
       4A    -11.240033     5A    -11.240033     6A    -11.239464  
       7A     -1.141567     8A     -1.009165     9A     -1.009165  
      10A     -0.819916    11A     -0.819916    12A     -0.702551  
      13A     -0.642932    14A     -0.614219    15A     -0.584486  
      16A     -0.584485    17A     -0.497097    18A     -0.493709  
      19A     -0.493709    20A     -0.334819    21A     -0.334819  

    Virtual:                                                              

      22A      0.047084    23A      0.053481    24A      0.053481  
      25A      0.069343    26A      0.095546    27A      0.095546  
      28A      0.102371    29A      0.106449    30A      0.106449  
      31A      0.113042    32A      0.113042    33A      0.136039  
      34A      0.155868    35A      0.192384    36A      0.192384  
      37A      0.201426    38A      0.201426    39A      0.206566  
      40A      0.207845    41A      0.207846    42A      0.212407  
      43A      0.233653    44A      0.236117    45A      0.236117  
      46A      0.245092    47A      0.245092    48A      0.251883  
      49A      0.276290    50A      0.290872    51A      0.290873  
      52A      0.296410    53A      0.304125    54A      0.304125  
      55A      0.306577    56A      0.319523    57A      0.319523  
      58A      0.328295    59A      0.328295    60A      0.339974  
      61A      0.339974    62A      0.346010    63A      0.346011  
      64A      0.378993    65A      0.388957    66A      0.391290  
      67A      0.399833    68A      0.410270    69A      0.424489  
      70A      0.424489    71A      0.433975    72A      0.435980  
      73A      0.435980    74A      0.438175    75A      0.462137  
      76A      0.462137    77A      0.472129    78A      0.482900  
      79A      0.482900    80A      0.484453    81A      0.484453  
      82A      0.506829    83A      0.506829    84A      0.518883  
      85A      0.520498    86A      0.539979    87A      0.555177  
      88A      0.566727    89A      0.566727    90A      0.567722  
      91A      0.567722    92A      0.586908    93A      0.586908  
      94A      0.605707    95A      0.605707    96A      0.613300  
      97A      0.613300    98A      0.636723    99A      0.636723  
     100A      0.651562   101A      0.660481   102A      0.669089  
     103A      0.675732   104A      0.675732   105A      0.676880  
     106A      0.696507   107A      0.703341   108A      0.703342  
     109A      0.729664   110A      0.729665   111A      0.751820  
     112A      0.757042   113A      0.757050   114A      0.774618  
     115A      0.800897   116A      0.807161   117A      0.807651  
     118A      0.824629   119A      0.824630   120A      0.825450  
     121A      0.825450   122A      0.834916   123A      0.834916  
     124A      0.849122   125A      0.849122   126A      0.855935  
     127A      0.883557   128A      0.883557   129A      0.888400  
     130A      0.907038   131A      0.907039   132A      0.910806  
     133A      0.924126   134A      0.924127   135A      0.965897  
     136A      0.981933   137A      0.986727   138A      0.986728  
     139A      1.066278   140A      1.082891   141A      1.083665  
     142A      1.083666   143A      1.107991   144A      1.115961  
     145A      1.115962   146A      1.123824   147A      1.134440  
     148A      1.134440   149A      1.162485   150A      1.239764  
     151A      1.248257   152A      1.248258   153A      1.268703  
     154A      1.272224   155A      1.280612   156A      1.384680  
     157A      1.384681   158A      1.390421   159A      1.390421  
     160A      1.416402   161A      1.416402   162A      1.436014  
     163A      1.436014   164A      1.530187   165A      1.533441  
     166A      1.533441   167A      1.564071   168A      1.620372  
     169A      1.620372   170A      1.658844   171A      1.658844  
     172A      1.669835   173A      1.669835   174A      1.704648  
     175A      1.723982   176A      1.723982   177A      1.808935  
     178A      1.810929   179A      1.810929   180A      1.876514  
     181A      1.890898   182A      1.904073   183A      1.940404  
     184A      1.940404   185A      1.978272   186A      1.979835  
     187A      1.979835   188A      1.984046   189A      1.988496  
     190A      1.988508   191A      1.988595   192A      2.004195  
     193A      2.004195   194A      2.011408   195A      2.011408  
     196A      2.044736   197A      2.073697   198A      2.073697  
     199A      2.082208   200A      2.082209   201A      2.086029  
     202A      2.102991   203A      2.176142   204A      2.176142  
     205A      2.191532   206A      2.205014   207A      2.205014  
     208A      2.218525   209A      2.327662   210A      2.327663  
     211A      2.349564   212A      2.361414   213A      2.361414  
     214A      2.370655   215A      2.370657   216A      2.395995  
     217A      2.395995   218A      2.435997   219A      2.454761  
     220A      2.515022   221A      2.629647   222A      2.677849  
     223A      2.677850   224A      2.683300   225A      2.693921  
     226A      2.693921   227A      2.810523   228A      2.810523  
     229A      2.862168   230A      2.948558   231A      3.006812  
     232A      3.006812   233A      3.009486   234A      3.060626  
     235A      3.060627   236A      3.064912   237A      3.112284  
     238A      3.112284   239A      3.176949   240A      3.176949  
     241A      3.222408   242A      3.250115   243A      3.250115  
     244A      3.343646   245A      3.374536   246A      3.374661  
     247A      3.374662   248A      3.394730   249A      3.434916  
     250A      3.434917   251A      3.449718   252A      3.449718  
     253A      3.457093   254A      3.474958   255A      3.474958  
     256A      3.500036   257A      3.500037   258A      3.504372  
     259A      3.554196   260A      3.554196   261A      3.637739  
     262A      3.637739   263A      3.690672   264A      3.696345  
     265A      3.705004   266A      3.705004   267A      3.712389  
     268A      3.734098   269A      3.734099   270A      3.754862  
     271A      3.754862   272A      3.774075   273A      3.791008  
     274A      3.820223   275A      3.820224   276A      3.845299  
     277A      3.845300   278A      3.934560   279A      3.950786  
     280A      3.956286   281A      4.007584   282A      4.007584  
     283A      4.028072   284A      4.054789   285A      4.066958  
     286A      4.071887   287A      4.071888   288A      4.112500  
     289A      4.146145   290A      4.165394   291A      4.165394  
     292A      4.179926   293A      4.179927   294A      4.206054  
     295A      4.251491   296A      4.251492   297A      4.277593  
     298A      4.328435   299A      4.328436   300A      4.353198  
     301A      4.353199   302A      4.452621   303A      4.452622  
     304A      4.532097   305A      4.541137   306A      4.546480  
     307A      4.546933   308A      4.577472   309A      4.577473  
     310A      4.596773   311A      4.596774   312A      4.597359  
     313A      4.597359   314A      4.649436   315A      4.649437  
     316A      4.700438   317A      4.700438   318A      4.706149  
     319A      4.814635   320A      4.814635   321A      4.915695  
     322A      4.945224   323A      5.034313   324A      5.034314  
     325A      5.041482   326A      5.076886   327A      5.076887  
     328A      5.134966   329A      5.134967   330A      5.140902  
     331A      5.140902   332A      5.149188   333A      5.202704  
     334A      5.243856   335A      5.322110   336A      5.322111  
     337A      5.347715   338A      5.553870   339A      5.553871  
     340A      5.575268   341A      5.575269   342A      5.713585  
     343A      5.713587   344A      5.732195   345A      5.750007  
     346A      5.877781   347A      5.974414   348A      5.974414  
     349A      6.076822   350A      6.119558   351A      6.119558  
     352A      6.217315   353A      6.494442   354A      6.494443  
     355A      6.639468   356A      7.200675   357A     10.159138  
     358A     10.159138   359A     10.202302   360A     10.204676  
     361A     10.206370   362A     10.206371   363A     10.207047  
     364A     10.211840   365A     10.211840   366A     10.235737  
     367A     12.691600   368A     12.691601   369A     12.725219  
     370A     12.727434   371A     12.727436   372A     17.047098  
     373A     24.102013   374A     24.278539   375A     24.278540  
     376A     24.382136   377A     24.382138   378A     25.183385  
     379A     84.148886   380A     84.148886   381A     84.215601  
     382A     88.230118   383A    289.028613  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218506131151

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7026907635649877
    Two-Electron Energy =                 277.3251431942207432
    Total Energy =                       -230.7821850613115089



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0040      Y:     0.0000      Z:     0.0000     Total:     0.0040


*** tstop() called on g11 at Thu Nov  8 16:34:59 2018
Module time:
	user time   =      58.97 seconds =       0.98 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5740.20 seconds =      95.67 minutes
	system time =      85.79 seconds =       1.43 minutes
	total time  =       1714 seconds =      28.57 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:34:59 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821850613115089 [Eh]
	 Singles Energy            =      -0.0000000000001271 [Eh]
	 Same-Spin Energy          =      -0.2501437344023804 [Eh]
	 Opposite-Spin Energy      =      -0.8157705762715258 [Eh]
	 Correlation Energy        =      -1.0659143106740332 [Eh]
	 Total Energy              =    -231.8480993719855405 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833812448007935 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9789246915258309 [Eh]
	 SCS Correlation Energy    =      -1.0623059363267515 [Eh]
	 SCS Total Energy          =    -231.8444909976382746 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:35:03 2018
Module time:
	user time   =      14.61 seconds =       0.24 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5754.81 seconds =      95.91 minutes
	system time =      86.29 seconds =       1.44 minutes
	total time  =       1718 seconds =      28.63 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84809937198554)

   ==> 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 g11
*** at Thu Nov  8 16:35:03 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.200000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00724  C =      0.00724 [cm^-1]
  Rotational constants: A =   2798.52715  B =    217.00360  C =    217.00357 [MHz]
  Nuclear repulsion =  325.346245098541829

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.1993211536E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:    95.60606377173836    9.56061e+01   1.36023e-01 
   @DF-RHF iter   1:  -309.01824826466873   -4.04624e+02   5.57627e-02 
   @DF-RHF iter   2:   -98.92596162729001    2.10092e+02   8.15174e-02 DIIS
   @DF-RHF iter   3:  -444.55515745077889   -3.45629e+02   6.72933e-02 DIIS
   @DF-RHF iter   4:  -455.11154918740289   -1.05564e+01   6.36231e-02 DIIS
   @DF-RHF iter   5:  -520.39506369865273   -6.52835e+01   2.40248e-02 DIIS
   @DF-RHF iter   6:  -526.40046748033569   -6.00540e+00   8.93415e-03 DIIS
   @DF-RHF iter   7:  -527.44198586530138   -1.04152e+00   2.43243e-03 DIIS
   @DF-RHF iter   8:  -527.51624072426432   -7.42549e-02   4.27261e-04 DIIS
   @DF-RHF iter   9:  -527.51875535962745   -2.51464e-03   1.25586e-04 DIIS
   @DF-RHF iter  10:  -527.51908774529306   -3.32386e-04   4.34933e-05 DIIS
   @DF-RHF iter  11:  -527.51912377650342   -3.60312e-05   9.46962e-06 DIIS
   @DF-RHF iter  12:  -527.51912754550528   -3.76900e-06   3.17412e-06 DIIS
   @DF-RHF iter  13:  -527.51912797948307   -4.33978e-07   1.25560e-06 DIIS
   @DF-RHF iter  14:  -527.51912803810114   -5.86181e-08   3.94230e-07 DIIS
   @DF-RHF iter  15:  -527.51912804457663   -6.47549e-09   9.51672e-08 DIIS
   @DF-RHF iter  16:  -527.51912804507822   -5.01586e-10   3.15316e-08 DIIS
   @DF-RHF iter  17:  -527.51912804514541   -6.71889e-11   8.78102e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.131405     2A    -11.130869     3A    -11.130869  
       4A    -11.129709     5A    -11.129709     6A    -11.129140  
       7A     -7.461499     8A     -5.309765     9A     -5.309765  
      10A     -5.309553    11A     -2.003759    12A     -2.003759  
      13A     -2.003525    14A     -2.003525    15A     -2.003447  
      16A     -1.029531    17A     -0.897953    18A     -0.897953  
      19A     -0.709700    20A     -0.709700    21A     -0.605490  
      22A     -0.592690    23A     -0.534361    24A     -0.503475  
      25A     -0.474875    26A     -0.474875    27A     -0.384430  
      28A     -0.384430    29A     -0.383633    30A     -0.222137  
      31A     -0.222136    32A     -0.123760    33A     -0.123760  
      34A     -0.123371  

    Virtual:                                                              

      35A      0.169020    36A      0.175594    37A      0.175595  
      38A      0.183776    39A      0.191435    40A      0.191435  
      41A      0.195748    42A      0.195748    43A      0.223489  
      44A      0.224978    45A      0.224978    46A      0.252656  
      47A      0.278782    48A      0.294603    49A      0.294603  
      50A      0.306908    51A      0.332947    52A      0.332947  
      53A      0.333659    54A      0.333660    55A      0.347713  
      56A      0.347714    57A      0.356561    58A      0.379214  
      59A      0.386653    60A      0.386653    61A      0.390946  
      62A      0.399262    63A      0.404149    64A      0.407213  
      65A      0.407215    66A      0.416949    67A      0.416950  
      68A      0.428451    69A      0.428451    70A      0.435870  
      71A      0.435870    72A      0.452531    73A      0.452531  
      74A      0.479464    75A      0.485519    76A      0.505467  
      77A      0.514549    78A      0.517063    79A      0.517064  
      80A      0.523305    81A      0.528906    82A      0.528910  
      83A      0.529192    84A      0.540850    85A      0.540862  
      86A      0.541227    87A      0.574697    88A      0.574697  
      89A      0.578703    90A      0.584900    91A      0.584900  
      92A      0.612346    93A      0.612346    94A      0.623289  
      95A      0.626626    96A      0.626627    97A      0.634904  
      98A      0.648189    99A      0.663953   100A      0.663953  
     101A      0.670028   102A      0.670028   103A      0.689662  
     104A      0.689662   105A      0.702076   106A      0.702076  
     107A      0.711974   108A      0.711975   109A      0.725380  
     110A      0.730377   111A      0.730378   112A      0.753297  
     113A      0.753309   114A      0.757316   115A      0.760467  
     116A      0.768902   117A      0.770156   118A      0.770157  
     119A      0.778720   120A      0.801030   121A      0.802599  
     122A      0.835225   123A      0.835225   124A      0.904228  
     125A      0.904228   126A      0.905883   127A      0.911529  
     128A      0.913486   129A      0.933752   130A      0.933752  
     131A      0.943610   132A      0.943610   133A      0.951184  
     134A      0.951633   135A      0.951638   136A      0.991467  
     137A      0.991467   138A      0.996135   139A      1.008193  
     140A      1.012395   141A      1.012395   142A      1.021425  
     143A      1.030892   144A      1.030894   145A      1.077995  
     146A      1.095421   147A      1.095422   148A      1.098871  
     149A      1.185157   150A      1.188299   151A      1.192881  
     152A      1.192882   153A      1.214450   154A      1.214451  
     155A      1.220273   156A      1.234487   157A      1.245541  
     158A      1.245541   159A      1.292684   160A      1.335392  
     161A      1.356767   162A      1.356767   163A      1.377225  
     164A      1.389403   165A      1.389888   166A      1.406423  
     167A      1.407295   168A      1.407297   169A      1.411871  
     170A      1.411871   171A      1.434415   172A      1.496977  
     173A      1.496977   174A      1.506716   175A      1.506716  
     176A      1.524659   177A      1.524659   178A      1.541665  
     179A      1.541665   180A      1.637222   181A      1.643911  
     182A      1.643911   183A      1.670643   184A      1.727194  
     185A      1.727195   186A      1.729368   187A      1.729368  
     188A      1.769282   189A      1.769282   190A      1.778117  
     191A      1.778118   192A      1.800030   193A      1.810042  
     194A      1.831527   195A      1.831527   196A      1.915733  
     197A      1.922039   198A      1.922039   199A      1.986970  
     200A      2.000649   201A      2.016318   202A      2.039589  
     203A      2.039590   204A      2.057581   205A      2.057581  
     206A      2.067671   207A      2.067671   208A      2.121643  
     209A      2.121643   210A      2.126381   211A      2.158553  
     212A      2.190285   213A      2.190286   214A      2.200977  
     215A      2.200981   216A      2.208649   217A      2.293181  
     218A      2.293181   219A      2.300670   220A      2.312505  
     221A      2.312505   222A      2.325654   223A      2.469507  
     224A      2.469507   225A      2.505362   226A      2.505363  
     227A      2.535578   228A      2.567026   229A      2.629066  
     230A      2.738508   231A      2.789445   232A      2.789446  
     233A      2.794762   234A      2.804889   235A      2.804889  
     236A      2.921184   237A      2.921185   238A      2.972080  
     239A      3.059227   240A      3.118189   241A      3.118190  
     242A      3.119318   243A      3.170308   244A      3.170308  
     245A      3.174810   246A      3.223426   247A      3.223426  
     248A      3.285198   249A      3.285198   250A      3.330967  
     251A      3.358839   252A      3.358839   253A      3.452642  
     254A      3.485742   255A      3.485779   256A      3.485794  
     257A      3.503568   258A      3.545529   259A      3.545529  
     260A      3.560497   261A      3.560497   262A      3.566012  
     263A      3.583929   264A      3.583929   265A      3.611330  
     266A      3.611330   267A      3.614782   268A      3.665591  
     269A      3.665592   270A      3.747027   271A      3.747028  
     272A      3.752164   273A      3.756207   274A      3.760011  
     275A      3.760012   276A      3.765529   277A      3.765529  
     278A      3.768385   279A      3.802130   280A      3.807948  
     281A      3.815678   282A      3.815678   283A      3.822487  
     284A      3.846475   285A      3.846475   286A      3.866248  
     287A      3.866248   288A      3.883062   289A      3.901183  
     290A      3.930608   291A      3.930608   292A      3.954860  
     293A      3.954860   294A      4.044857   295A      4.059934  
     296A      4.067734   297A      4.117577   298A      4.117577  
     299A      4.136795   300A      4.163875   301A      4.175563  
     302A      4.181791   303A      4.181792   304A      4.223119  
     305A      4.257300   306A      4.274850   307A      4.274850  
     308A      4.288660   309A      4.288660   310A      4.347618  
     311A      4.360413   312A      4.360414   313A      4.437025  
     314A      4.437025   315A      4.461105   316A      4.461106  
     317A      4.561564   318A      4.561565   319A      4.638944  
     320A      4.648239   321A      4.654103   322A      4.654156  
     323A      4.686627   324A      4.686627   325A      4.707537  
     326A      4.707538   327A      4.708134   328A      4.708134  
     329A      4.756985   330A      4.756985   331A      4.808513  
     332A      4.808513   333A      4.814456   334A      4.923463  
     335A      4.923464   336A      4.991878   337A      5.027163  
     338A      5.054009   339A      5.142713   340A      5.142714  
     341A      5.149263   342A      5.185896   343A      5.185898  
     344A      5.245241   345A      5.245242   346A      5.251151  
     347A      5.251152   348A      5.260193   349A      5.311101  
     350A      5.354588   351A      5.431282   352A      5.431284  
     353A      5.455866   354A      5.662262   355A      5.662263  
     356A      5.683296   357A      5.683297   358A      5.822267  
     359A      5.822269   360A      5.840003   361A      5.859742  
     362A      5.986779   363A      6.083418   364A      6.083419  
     365A      6.187965   366A      6.228475   367A      6.228475  
     368A      6.327242   369A      6.603675   370A      6.603675  
     371A      6.749161   372A      7.310194   373A     24.212150  
     374A     24.388844   375A     24.388845   376A     24.492506  
     377A     24.492508   378A     25.293684   379A     35.512434  
     380A     35.512434   381A     35.569106   382A     43.765836  
     383A    118.958967  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51912804514541

   => Energetics <=

    Nuclear Repulsion Energy =            325.3462450985418286
    One-Electron Energy =               -1486.5536197270866978
    Two-Electron Energy =                 633.6882465833994047
    Total Energy =                       -527.5191280451454077



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -198.4212      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   205.9298      Y:     0.1949      Z:     0.3376

  Dipole Moment: [e a0]
     X:     7.5086      Y:     0.0069      Z:     0.0119     Total:     7.5086

  Dipole Moment: [D]
     X:    19.0849      Y:     0.0175      Z:     0.0303     Total:    19.0849


*** tstop() called on g11 at Thu Nov  8 16:35:24 2018
Module time:
	user time   =      74.52 seconds =       1.24 minutes
	system time =       0.92 seconds =       0.02 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    5829.36 seconds =      97.16 minutes
	system time =      87.21 seconds =       1.45 minutes
	total time  =       1739 seconds =      28.98 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:35:24 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5191280451454077 [Eh]
	 Singles Energy            =      -0.0000000000004771 [Eh]
	 Same-Spin Energy          =      -0.4647876841954739 [Eh]
	 Opposite-Spin Energy      =      -1.2001283621594652 [Eh]
	 Correlation Energy        =      -1.6649160463554162 [Eh]
	 Total Energy              =    -529.1840440915008230 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1549292280651580 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4401540345913582 [Eh]
	 SCS Correlation Energy    =      -1.5950832626569933 [Eh]
	 SCS Total Energy          =    -529.1142113078024067 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:35:30 2018
Module time:
	user time   =      18.34 seconds =       0.31 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    5847.70 seconds =      97.46 minutes
	system time =      87.85 seconds =       1.46 minutes
	total time  =       1745 seconds =      29.08 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18404409150082)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.184467181790        0.000000000000        0.000000000000
        2     -529.184044091501        0.265493176002        0.265493176002

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.2     0.265493
Molecule: Setting geometry variable R to 4.522168
Molecule: Setting geometry variable A to 71.965714


   ===> 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 g11
*** at Thu Nov  8 16:35:30 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00692  C =      0.00692 [cm^-1]
  Rotational constants: A =   2798.52690  B =    207.39746  C =    207.39743 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2000589218E-07.
  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:   352.77587936530517    3.52776e+02   1.36932e-01 
   @DF-RHF iter   1:   -49.61878017474398   -4.02395e+02   6.97654e-02 
   @DF-RHF iter   2:  -256.91311137796015   -2.07294e+02   4.86225e-02 DIIS
   @DF-RHF iter   3:  -294.48925278985587   -3.75761e+01   1.24910e-02 DIIS
   @DF-RHF iter   4:  -296.69976587164456   -2.21051e+00   1.35866e-03 DIIS
   @DF-RHF iter   5:  -296.74027592259125   -4.05101e-02   5.40354e-04 DIIS
   @DF-RHF iter   6:  -296.74339624525095   -3.12032e-03   1.36090e-04 DIIS
   @DF-RHF iter   7:  -296.74356543644359   -1.69191e-04   4.74683e-05 DIIS
   @DF-RHF iter   8:  -296.74359296752607   -2.75311e-05   9.16009e-06 DIIS
   @DF-RHF iter   9:  -296.74359485627173   -1.88875e-06   9.72531e-07 DIIS
   @DF-RHF iter  10:  -296.74359494818003   -9.19083e-08   2.40228e-07 DIIS
   @DF-RHF iter  11:  -296.74359495241220   -4.23216e-09   4.37643e-08 DIIS
   @DF-RHF iter  12:  -296.74359495255794   -1.45747e-10   1.65641e-08 DIIS
   @DF-RHF iter  13:  -296.74359495256596   -8.01492e-12   3.18187e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464628     2A     -5.312813     3A     -5.312813  
       4A     -5.312813     5A     -2.006713     6A     -2.006712  
       7A     -2.006712     8A     -2.006710     9A     -2.006710  
      10A     -0.607705    11A     -0.126095    12A     -0.126095  
      13A     -0.126066  

    Virtual:                                                              

      14A      0.135893    15A      0.158211    16A      0.158211  
      17A      0.184126    18A      0.188205    19A      0.188205  
      20A      0.191032    21A      0.191032    22A      0.223220  
      23A      0.228638    24A      0.251223    25A      0.279104  
      26A      0.279104    27A      0.295668    28A      0.304844  
      29A      0.304844    30A      0.322110    31A      0.333922  
      32A      0.333923    33A      0.336493    34A      0.336493  
      35A      0.341956    36A      0.341956    37A      0.364356  
      38A      0.366386    39A      0.366386    40A      0.383907  
      41A      0.383907    42A      0.391039    43A      0.405663  
      44A      0.417507    45A      0.417509    46A      0.419565  
      47A      0.421940    48A      0.443996    49A      0.443996  
      50A      0.444523    51A      0.458422    52A      0.458422  
      53A      0.463091    54A      0.481594    55A      0.481595  
      56A      0.519982    57A      0.528088    58A      0.528088  
      59A      0.530220    60A      0.530220    61A      0.536958  
      62A      0.543101    63A      0.553113    64A      0.565350  
      65A      0.565351    66A      0.592383    67A      0.592383  
      68A      0.604312    69A      0.609703    70A      0.609703  
      71A      0.627858    72A      0.632910    73A      0.632910  
      74A      0.649188    75A      0.651490    76A      0.651493  
      77A      0.658169    78A      0.658169    79A      0.673413  
      80A      0.673413    81A      0.690572    82A      0.696517  
      83A      0.703287    84A      0.703288    85A      0.707218  
      86A      0.707218    87A      0.729333    88A      0.729333  
      89A      0.734923    90A      0.746152    91A      0.748833  
      92A      0.748838    93A      0.749161    94A      0.749163  
      95A      0.777884    96A      0.817588    97A      0.829831  
      98A      0.829831    99A      0.835575   100A      0.841606  
     101A      0.841606   102A      0.849311   103A      0.854301  
     104A      0.871239   105A      0.871239   106A      0.883441  
     107A      0.914721   108A      0.914721   109A      0.919130  
     110A      0.920160   111A      0.920160   112A      1.004809  
     113A      1.022406   114A      1.022406   115A      1.042906  
     116A      1.080821   117A      1.094879   118A      1.094879  
     119A      1.160710   120A      1.176806   121A      1.176806  
     122A      1.190444   123A      1.190447   124A      1.190711  
     125A      1.277924   126A      1.290383   127A      1.301278  
     128A      1.301278   129A      1.304953   130A      1.304953  
     131A      1.313862   132A      1.324215   133A      1.387092  
     134A      1.394683   135A      1.394857   136A      1.395410  
     137A      1.395420   138A      1.399314   139A      1.399317  
     140A      1.432371   141A      1.432372   142A      1.434876  
     143A      1.469762   144A      1.469762   145A      1.493224  
     146A      1.493225   147A      1.500187   148A      1.501988  
     149A      1.507253   150A      1.507254   151A      1.517605  
     152A      1.525969   153A      1.572732   154A      1.572732  
     155A      1.620746   156A      1.644478   157A      1.644478  
     158A      1.657251   159A      1.674084   160A      1.674084  
     161A      1.694099   162A      1.694099   163A      1.711028  
     164A      1.711028   165A      1.715857   166A      1.715857  
     167A      1.727418   168A      1.727419   169A      1.734484  
     170A      1.734484   171A      1.807364   172A      1.836031  
     173A      1.841901   174A      1.841903   175A      1.913836  
     176A      1.969505   177A      1.972097   178A      1.972097  
     179A      1.991106   180A      2.008301   181A      2.008301  
     182A      2.022744   183A      2.022744   184A      2.052085  
     185A      2.052085   186A      2.089889   187A      2.090602  
     188A      2.090642   189A      2.102684   190A      2.181217  
     191A      2.189550   192A      2.189551   193A      2.210727  
     194A      2.299008   195A      2.302797   196A      2.302798  
     197A      2.391972   198A      2.391972   199A      2.425124  
     200A      2.431739   201A      2.431740   202A      2.443379  
     203A      2.511157   204A      2.511157   205A      2.618136  
     206A      2.706168   207A      2.706168   208A      2.884614  
     209A      2.911787   210A      2.911788   211A      2.919979  
     212A      2.919980   213A      3.389341   214A      3.448212  
     215A      3.571490   216A      3.588493   217A      3.605973  
     218A      3.635885   219A      3.701254   220A      3.701254  
     221A      3.707860   222A      3.728407   223A      3.728408  
     224A      3.729358   225A      3.729358   226A      3.749359  
     227A      3.752485   228A      3.754795   229A      3.754795  
     230A      3.761700   231A      3.767124   232A      3.767125  
     233A      3.848035   234A      3.848035   235A      3.880938  
     236A      3.880939   237A      3.988574   238A      4.050473  
     239A      4.050473   240A      4.136994   241A      4.137353  
     242A      4.137357   243A      4.164125   244A      4.193721  
     245A      4.193721   246A      4.236673   247A      4.236673  
     248A      4.239435   249A      4.239435   250A      4.257987  
     251A      4.268031   252A      4.268031   253A      4.303689  
     254A      4.304280   255A      4.350224   256A      4.350224  
     257A      4.350522   258A      4.366001   259A      4.366001  
     260A      4.374013   261A      4.381625   262A      4.381626  
     263A      4.402052   264A      4.407469   265A      4.407469  
     266A      4.437757   267A      4.437757   268A      4.464844  
     269A      4.620162   270A      4.642249   271A      4.642250  
     272A      4.672909   273A      4.692662   274A      4.711311  
     275A      4.711312   276A      4.780284   277A      4.780284  
     278A      4.801441   279A      4.801442   280A      4.807348  
     281A      4.807348   282A      4.812320   283A      4.818564  
     284A      4.819319   285A      4.823182   286A      4.841067  
     287A      4.841067   288A      4.843528   289A      4.890774  
     290A      4.890774   291A      4.939846   292A      4.967939  
     293A      4.967939   294A      4.977273   295A      4.977274  
     296A      4.995521   297A      5.000697   298A      5.009350  
     299A      5.009351   300A      5.026189   301A      5.101766  
     302A      5.101767   303A      5.119398   304A      5.122649  
     305A      5.131786   306A      5.131788   307A      5.152667  
     308A      5.152668   309A      5.182662   310A      5.182663  
     311A      5.209019   312A      5.233336   313A      5.233336  
     314A      5.317283   315A      5.317283   316A      5.360672  
     317A      5.437136   318A      5.475941   319A      5.475942  
     320A      5.550537   321A      5.550538   322A      5.612661  
     323A      5.612662   324A      5.648202   325A      5.653198  
     326A      5.653199   327A      5.756102   328A      5.852950  
     329A      5.919173   330A      6.007056   331A      6.007056  
     332A      6.018094   333A      6.018095   334A      6.044999  
     335A      6.134459   336A      6.134461   337A      6.144954  
     338A      6.237337   339A      6.237337   340A      6.258863  
     341A      6.378524   342A      6.471068   343A      6.471068  
     344A      6.497126   345A      6.523394   346A      6.614460  
     347A      6.614460   348A      7.177805   349A      7.177806  
     350A      7.215090   351A      7.215091   352A      7.251043  
     353A      7.260628   354A      7.412130   355A      7.412131  
     356A      7.686746   357A      7.818552   358A      7.830590  
     359A      7.830594   360A      7.899775   361A      8.037035  
     362A      8.037035   363A      8.134969   364A      8.134972  
     365A      8.498857   366A      8.537137   367A     10.915927  
     368A     11.095723   369A     11.095725   370A     11.108005  
     371A     11.108006   372A     11.727305   373A     35.507556  
     374A     35.507556   375A     35.560671   376A     43.756060  
     377A     66.756562   378A     66.937517   379A     66.937517  
     380A     67.054016   381A     67.054018   382A     67.902696  
     383A    118.954107  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359495256596

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6420151966138974
    Two-Electron Energy =                 227.8984202440479407
    Total Energy =                       -296.7435949525659566



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -203.1456      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   211.2744      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     8.1288      Y:     0.0075      Z:     0.0130     Total:     8.1288

  Dipole Moment: [D]
     X:    20.6614      Y:     0.0191      Z:     0.0331     Total:    20.6614


*** tstop() called on g11 at Thu Nov  8 16:35:48 2018
Module time:
	user time   =      61.65 seconds =       1.03 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5910.03 seconds =      98.50 minutes
	system time =      88.34 seconds =       1.47 minutes
	total time  =       1763 seconds =      29.38 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:35:48 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435949525659566 [Eh]
	 Singles Energy            =      -0.0000000000000342 [Eh]
	 Same-Spin Energy          =      -0.2118366261492751 [Eh]
	 Opposite-Spin Energy      =      -0.3807506092575507 [Eh]
	 Correlation Energy        =      -0.5925872354068600 [Eh]
	 Total Energy              =    -297.3361821879728382 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706122087164250 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4569007311090608 [Eh]
	 SCS Correlation Energy    =      -0.5275129398255201 [Eh]
	 SCS Total Energy          =    -297.2711078923914556 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:35:52 2018
Module time:
	user time   =      12.92 seconds =       0.22 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5922.95 seconds =      98.72 minutes
	system time =      88.78 seconds =       1.48 minutes
	total time  =       1767 seconds =      29.45 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33618218797284)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:35:52 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00692  C =      0.00692 [cm^-1]
  Rotational constants: A =   2798.52690  B =    207.39746  C =    207.39743 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2000589218E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062483786476   -2.35251e+02   2.56892e-02 
   @DF-RHF iter   1:  -230.69442695516943    4.55620e+00   1.70680e-03 
   @DF-RHF iter   2:  -230.77536391732991   -8.09370e-02   4.67338e-04 DIIS
   @DF-RHF iter   3:  -230.78123055289029   -5.86664e-03   1.66591e-04 DIIS
   @DF-RHF iter   4:  -230.78208399569496   -8.53443e-04   5.15195e-05 DIIS
   @DF-RHF iter   5:  -230.78217291112364   -8.89154e-05   1.20287e-05 DIIS
   @DF-RHF iter   6:  -230.78218252946903   -9.61835e-06   3.36537e-06 DIIS
   @DF-RHF iter   7:  -230.78218332405027   -7.94581e-07   6.13908e-07 DIIS
   @DF-RHF iter   8:  -230.78218334954897   -2.54987e-08   1.36402e-07 DIIS
   @DF-RHF iter   9:  -230.78218335041942   -8.70443e-10   5.45318e-08 DIIS
   @DF-RHF iter  10:  -230.78218335051551   -9.60938e-11   6.36791e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241725     2A    -11.241189     3A    -11.241189  
       4A    -11.240029     5A    -11.240029     6A    -11.239460  
       7A     -1.141563     8A     -1.009161     9A     -1.009161  
      10A     -0.819912    11A     -0.819912    12A     -0.702547  
      13A     -0.642928    14A     -0.614215    15A     -0.584482  
      16A     -0.584481    17A     -0.497094    18A     -0.493705  
      19A     -0.493705    20A     -0.334817    21A     -0.334816  

    Virtual:                                                              

      22A      0.047670    23A      0.053353    24A      0.053353  
      25A      0.068737    26A      0.095223    27A      0.095223  
      28A      0.101160    29A      0.106454    30A      0.106454  
      31A      0.113135    32A      0.113136    33A      0.136040  
      34A      0.155887    35A      0.192344    36A      0.192344  
      37A      0.200637    38A      0.200637    39A      0.206962  
      40A      0.206962    41A      0.207459    42A      0.212409  
      43A      0.231697    44A      0.235658    45A      0.235658  
      46A      0.245107    47A      0.245107    48A      0.249786  
      49A      0.276293    50A      0.291049    51A      0.291049  
      52A      0.296411    53A      0.301496    54A      0.301496  
      55A      0.306436    56A      0.318497    57A      0.318497  
      58A      0.327073    59A      0.327073    60A      0.339792  
      61A      0.339792    62A      0.344978    63A      0.344978  
      64A      0.374589    65A      0.388960    66A      0.390343  
      67A      0.399837    68A      0.410272    69A      0.424741  
      70A      0.424742    71A      0.433975    72A      0.435441  
      73A      0.435441    74A      0.438178    75A      0.461338  
      76A      0.461338    77A      0.471795    78A      0.481345  
      79A      0.481345    80A      0.484498    81A      0.484498  
      82A      0.506940    83A      0.506940    84A      0.516902  
      85A      0.520507    86A      0.539983    87A      0.551065  
      88A      0.566628    89A      0.566628    90A      0.567228  
      91A      0.567228    92A      0.586751    93A      0.586751  
      94A      0.605835    95A      0.605835    96A      0.611824  
      97A      0.611824    98A      0.637129    99A      0.637130  
     100A      0.651565   101A      0.662114   102A      0.669337  
     103A      0.676882   104A      0.678268   105A      0.678268  
     106A      0.696509   107A      0.700937   108A      0.700939  
     109A      0.727869   110A      0.727870   111A      0.751373  
     112A      0.753226   113A      0.753249   114A      0.768043  
     115A      0.800900   116A      0.807163   117A      0.807653  
     118A      0.818635   119A      0.818636   120A      0.825002  
     121A      0.825002   122A      0.832790   123A      0.832790  
     124A      0.847638   125A      0.847638   126A      0.857681  
     127A      0.883609   128A      0.883610   129A      0.888403  
     130A      0.906940   131A      0.906940   132A      0.910834  
     133A      0.923635   134A      0.923636   135A      0.965905  
     136A      0.972947   137A      0.987226   138A      0.987226  
     139A      1.065495   140A      1.082895   141A      1.082994  
     142A      1.082994   143A      1.107997   144A      1.112918  
     145A      1.112919   146A      1.123829   147A      1.134266  
     148A      1.134267   149A      1.164647   150A      1.232795  
     151A      1.248103   152A      1.248103   153A      1.260397  
     154A      1.272225   155A      1.280602   156A      1.383360  
     157A      1.383360   158A      1.390594   159A      1.390594  
     160A      1.416430   161A      1.416430   162A      1.435939  
     163A      1.435939   164A      1.529944   165A      1.532022  
     166A      1.532022   167A      1.564075   168A      1.620355  
     169A      1.620355   170A      1.658808   171A      1.658808  
     172A      1.669929   173A      1.669929   174A      1.704652  
     175A      1.724034   176A      1.724034   177A      1.809114  
     178A      1.810200   179A      1.810201   180A      1.876518  
     181A      1.890933   182A      1.896728   183A      1.938280  
     184A      1.938281   185A      1.977769   186A      1.978935  
     187A      1.978935   188A      1.981977   189A      1.983522  
     190A      1.988310   191A      1.988311   192A      2.003925  
     193A      2.003925   194A      2.012440   195A      2.012440  
     196A      2.039955   197A      2.064694   198A      2.064695  
     199A      2.081173   200A      2.081173   201A      2.083774  
     202A      2.102140   203A      2.175478   204A      2.175478  
     205A      2.191524   206A      2.204298   207A      2.204298  
     208A      2.218530   209A      2.324847   210A      2.324847  
     211A      2.347004   212A      2.361247   213A      2.361248  
     214A      2.362615   215A      2.362616   216A      2.395670  
     217A      2.395670   218A      2.428316   219A      2.454758  
     220A      2.515031   221A      2.629651   222A      2.677856  
     223A      2.677856   224A      2.683296   225A      2.693924  
     226A      2.693925   227A      2.810331   228A      2.810331  
     229A      2.860796   230A      2.948561   231A      3.006613  
     232A      3.006614   233A      3.008074   234A      3.059423  
     235A      3.059423   236A      3.061842   237A      3.112000  
     238A      3.112000   239A      3.175739   240A      3.175740  
     241A      3.222167   242A      3.250080   243A      3.250080  
     244A      3.343649   245A      3.373390   246A      3.373391  
     247A      3.374485   248A      3.389759   249A      3.434509  
     250A      3.434509   251A      3.449868   252A      3.449868  
     253A      3.457014   254A      3.474688   255A      3.474688  
     256A      3.499785   257A      3.499785   258A      3.504376  
     259A      3.554179   260A      3.554180   261A      3.637660  
     262A      3.637661   263A      3.690676   264A      3.696351  
     265A      3.704812   266A      3.704812   267A      3.712394  
     268A      3.733304   269A      3.733304   270A      3.754516  
     271A      3.754516   272A      3.774083   273A      3.790588  
     274A      3.820247   275A      3.820247   276A      3.845208  
     277A      3.845208   278A      3.934566   279A      3.950788  
     280A      3.956277   281A      4.007498   282A      4.007498  
     283A      4.028078   284A      4.054793   285A      4.067186  
     286A      4.071832   287A      4.071833   288A      4.112503  
     289A      4.146150   290A      4.165194   291A      4.165194  
     292A      4.179849   293A      4.179849   294A      4.199103  
     295A      4.251444   296A      4.251445   297A      4.273691  
     298A      4.328306   299A      4.328306   300A      4.351067  
     301A      4.351068   302A      4.452532   303A      4.452533  
     304A      4.532101   305A      4.539128   306A      4.546484  
     307A      4.546937   308A      4.577393   309A      4.577393  
     310A      4.596625   311A      4.596626   312A      4.597263  
     313A      4.597264   314A      4.649245   315A      4.649245  
     316A      4.700549   317A      4.700549   318A      4.706115  
     319A      4.814467   320A      4.814467   321A      4.915702  
     322A      4.944981   323A      5.033837   324A      5.033837  
     325A      5.041485   326A      5.076701   327A      5.076702  
     328A      5.134871   329A      5.134872   330A      5.140858  
     331A      5.140858   332A      5.149192   333A      5.202708  
     334A      5.243135   335A      5.322028   336A      5.322030  
     337A      5.347719   338A      5.553761   339A      5.553761  
     340A      5.575162   341A      5.575163   342A      5.712703  
     343A      5.712705   344A      5.731631   345A      5.750015  
     346A      5.877717   347A      5.974336   348A      5.974337  
     349A      6.076827   350A      6.119472   351A      6.119472  
     352A      6.217308   353A      6.494441   354A      6.494442  
     355A      6.639474   356A      7.200680   357A     10.156160  
     358A     10.156160   359A     10.201821   360A     10.203692  
     361A     10.204780   362A     10.205201   363A     10.205202  
     364A     10.209977   365A     10.209977   366A     10.228593  
     367A     12.689511   368A     12.689512   369A     12.720605  
     370A     12.721558   371A     12.721563   372A     17.039812  
     373A     24.102446   374A     24.277763   375A     24.277763  
     376A     24.381768   377A     24.381770   378A     25.183365  
     379A     84.146311   380A     84.146311   381A     84.208840  
     382A     88.221657   383A    289.022327  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218335051551

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7028549373275155
    Two-Electron Energy =                 277.3253090787792985
    Total Energy =                       -230.7821833505154814



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0040      Y:     0.0000      Z:     0.0000     Total:     0.0040


*** tstop() called on g11 at Thu Nov  8 16:36:10 2018
Module time:
	user time   =      59.36 seconds =       0.99 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5982.34 seconds =      99.71 minutes
	system time =      89.49 seconds =       1.49 minutes
	total time  =       1785 seconds =      29.75 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:36:10 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821833505155098 [Eh]
	 Singles Energy            =      -0.0000000000001264 [Eh]
	 Same-Spin Energy          =      -0.2501385982059021 [Eh]
	 Opposite-Spin Energy      =      -0.8157506823205722 [Eh]
	 Correlation Energy        =      -1.0658892805266007 [Eh]
	 Total Energy              =    -231.8480726310421005 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833795327353007 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9789008187846866 [Eh]
	 SCS Correlation Energy    =      -1.0622803515201136 [Eh]
	 SCS Total Energy          =    -231.8444637020356254 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:36:14 2018
Module time:
	user time   =      14.62 seconds =       0.24 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5996.97 seconds =      99.95 minutes
	system time =      90.05 seconds =       1.50 minutes
	total time  =       1789 seconds =      29.82 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84807263104210)

   ==> 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 g11
*** at Thu Nov  8 16:36:14 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.300000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00692  C =      0.00692 [cm^-1]
  Rotational constants: A =   2798.52690  B =    207.39746  C =    207.39743 [MHz]
  Nuclear repulsion =  322.809385452569870

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2000589218E-07.
  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:    95.61252620723306    9.56125e+01   1.35816e-01 
   @DF-RHF iter   1:  -308.81835494100415   -4.04431e+02   5.60159e-02 
   @DF-RHF iter   2:   -96.90672115353163    2.11912e+02   8.14396e-02 DIIS
   @DF-RHF iter   3:  -444.37438691254499   -3.47468e+02   6.72498e-02 DIIS
   @DF-RHF iter   4:  -455.96568344160272   -1.15913e+01   6.29979e-02 DIIS
   @DF-RHF iter   5:  -516.84767438196184   -6.08820e+01   2.42524e-02 DIIS
   @DF-RHF iter   6:  -511.94431128969808    4.90336e+00   1.73686e-02 DIIS
   @DF-RHF iter   7:  -522.50179137921532   -1.05575e+01   1.05285e-02 DIIS
   @DF-RHF iter   8:  -527.30635282830644   -4.80456e+00   3.06503e-03 DIIS
   @DF-RHF iter   9:  -527.48704421176512   -1.80691e-01   1.06606e-03 DIIS
   @DF-RHF iter  10:  -527.50975019625002   -2.27060e-02   5.67916e-04 DIIS
   @DF-RHF iter  11:  -527.51744651978061   -7.69632e-03   2.51549e-04 DIIS
   @DF-RHF iter  12:  -527.51959730544763   -2.15079e-03   4.90832e-05 DIIS
   @DF-RHF iter  13:  -527.51970552764897   -1.08222e-04   1.62403e-05 DIIS
   @DF-RHF iter  14:  -527.51971361790027   -8.09025e-06   3.88637e-06 DIIS
   @DF-RHF iter  15:  -527.51971455137823   -9.33478e-07   1.53791e-06 DIIS
   @DF-RHF iter  16:  -527.51971467975716   -1.28379e-07   4.03990e-07 DIIS
   @DF-RHF iter  17:  -527.51971469330499   -1.35478e-08   8.03672e-08 DIIS
   @DF-RHF iter  18:  -527.51971469399393   -6.88942e-10   4.01476e-08 DIIS
   @DF-RHF iter  19:  -527.51971469409273   -9.87939e-11   1.85821e-08 DIIS
   @DF-RHF iter  20:  -527.51971469413456   -4.18368e-11   7.82088e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.133254     2A    -11.132718     3A    -11.132718  
       4A    -11.131558     5A    -11.131558     6A    -11.130989  
       7A     -7.461790     8A     -5.310047     9A     -5.310047  
      10A     -5.309855    11A     -2.004030    12A     -2.004030  
      13A     -2.003819    14A     -2.003819    15A     -2.003749  
      16A     -1.031448    17A     -0.899831    18A     -0.899831  
      19A     -0.711530    20A     -0.711530    21A     -0.605600  
      22A     -0.594507    23A     -0.536113    24A     -0.505333  
      25A     -0.476683    26A     -0.476683    27A     -0.386222  
      28A     -0.386222    29A     -0.385539    30A     -0.223998  
      31A     -0.223998    32A     -0.123952    33A     -0.123952  
      34A     -0.123585  

    Virtual:                                                              

      35A      0.167949    36A      0.174941    37A      0.174941  
      38A      0.184567    39A      0.191230    40A      0.191230  
      41A      0.194916    42A      0.194916    43A      0.222652  
      44A      0.223285    45A      0.223286    46A      0.252941  
      47A      0.276729    48A      0.294080    49A      0.294080  
      50A      0.305724    51A      0.330725    52A      0.330725  
      53A      0.332680    54A      0.332680    55A      0.347070  
      56A      0.347071    57A      0.353131    58A      0.377812  
      59A      0.385748    60A      0.385748    61A      0.389971  
      62A      0.397134    63A      0.402811    64A      0.405003  
      65A      0.405005    66A      0.415234    67A      0.415234  
      68A      0.426633    69A      0.426633    70A      0.434513  
      71A      0.434513    72A      0.450014    73A      0.450014  
      74A      0.477715    75A      0.484326    76A      0.503994  
      77A      0.513015    78A      0.517545    79A      0.517545  
      80A      0.522298    81A      0.524766    82A      0.527811  
      83A      0.527811    84A      0.538784    85A      0.538788  
      86A      0.539759    87A      0.572088    88A      0.572089  
      89A      0.577327    90A      0.583540    91A      0.583540  
      92A      0.611403    93A      0.611403    94A      0.622088  
      95A      0.622888    96A      0.622890    97A      0.633023  
      98A      0.646671    99A      0.662053   100A      0.662053  
     101A      0.669188   102A      0.669188   103A      0.687985  
     104A      0.687986   105A      0.702133   106A      0.702134  
     107A      0.709503   108A      0.709504   109A      0.728783  
     110A      0.730011   111A      0.730012   112A      0.749444  
     113A      0.749452   114A      0.751120   115A      0.759587  
     116A      0.767789   117A      0.770921   118A      0.770923  
     119A      0.776985   120A      0.795802   121A      0.801213  
     122A      0.827139   123A      0.827139   124A      0.900082  
     125A      0.900082   126A      0.904352   127A      0.910050  
     128A      0.911899   129A      0.931447   130A      0.931447  
     131A      0.941141   132A      0.941141   133A      0.949585  
     134A      0.949586   135A      0.951569   136A      0.989863  
     137A      0.989863   138A      0.994547   139A      0.997966  
     140A      1.010802   141A      1.010802   142A      1.019961  
     143A      1.028767   144A      1.028768   145A      1.076137  
     146A      1.094255   147A      1.094259   148A      1.094848  
     149A      1.181739   150A      1.186694   151A      1.190461  
     152A      1.190462   153A      1.210767   154A      1.210767  
     155A      1.218445   156A      1.232722   157A      1.243401  
     158A      1.243401   159A      1.290301   160A      1.332613  
     161A      1.356290   162A      1.356290   163A      1.375655  
     164A      1.386794   165A      1.389604   166A      1.404079  
     167A      1.404080   168A      1.405097   169A      1.411339  
     170A      1.411340   171A      1.425482   172A      1.495202  
     173A      1.495202   174A      1.501592   175A      1.501592  
     176A      1.522806   177A      1.522806   178A      1.540007  
     179A      1.540007   180A      1.634742   181A      1.640015  
     182A      1.640015   183A      1.668984   184A      1.722959  
     185A      1.722959   186A      1.727514   187A      1.727515  
     188A      1.767371   189A      1.767371   190A      1.777080  
     191A      1.777080   192A      1.787452   193A      1.808462  
     194A      1.829862   195A      1.829862   196A      1.914068  
     197A      1.919937   198A      1.919937   199A      1.985146  
     200A      1.998863   201A      2.022810   202A      2.037101  
     203A      2.037102   204A      2.057287   205A      2.057287  
     206A      2.066418   207A      2.066418   208A      2.114038  
     209A      2.120259   210A      2.120259   211A      2.148908  
     212A      2.187593   213A      2.187595   214A      2.187851  
     215A      2.187853   216A      2.206742   217A      2.290163  
     218A      2.290163   219A      2.298910   220A      2.310535  
     221A      2.310535   222A      2.323964   223A      2.467653  
     224A      2.467653   225A      2.503354   226A      2.503354  
     227A      2.530593   228A      2.565115   229A      2.627087  
     230A      2.736746   231A      2.787556   232A      2.787556  
     233A      2.792871   234A      2.803014   235A      2.803015  
     236A      2.919229   237A      2.919230   238A      2.968954  
     239A      3.057371   240A      3.116082   241A      3.116181  
     242A      3.116181   243A      3.167422   244A      3.167422  
     245A      3.170326   246A      3.221308   247A      3.221308  
     248A      3.282400   249A      3.282400   250A      3.328977  
     251A      3.357056   252A      3.357056   253A      3.450862  
     254A      3.482666   255A      3.482667   256A      3.483807  
     257A      3.497566   258A      3.543326   259A      3.543326  
     260A      3.558834   261A      3.558834   262A      3.564323  
     263A      3.582036   264A      3.582036   265A      3.609340  
     266A      3.609340   267A      3.612954   268A      3.663659  
     269A      3.663659   270A      3.745284   271A      3.745284  
     272A      3.751883   273A      3.755029   274A      3.758179  
     275A      3.758179   276A      3.764122   277A      3.764122  
     278A      3.764701   279A      3.800246   280A      3.806059  
     281A      3.813248   282A      3.813248   283A      3.820664  
     284A      3.843001   285A      3.843002   286A      3.863951  
     287A      3.863951   288A      3.881297   289A      3.898730  
     290A      3.928815   291A      3.928816   292A      3.952965  
     293A      3.952966   294A      4.043021   295A      4.058153  
     296A      4.065851   297A      4.115665   298A      4.115665  
     299A      4.135032   300A      4.162107   301A      4.173834  
     302A      4.179916   303A      4.179917   304A      4.221268  
     305A      4.255425   306A      4.272851   307A      4.272852  
     308A      4.286816   309A      4.286817   310A      4.342414  
     311A      4.358582   312A      4.358583   313A      4.435120  
     314A      4.435120   315A      4.457216   316A      4.457217  
     317A      4.559699   318A      4.559700   319A      4.637268  
     320A      4.645387   321A      4.652392   322A      4.652455  
     323A      4.684770   324A      4.684770   325A      4.705522  
     326A      4.705523   327A      4.706181   328A      4.706181  
     329A      4.755078   330A      4.755079   331A      4.806886  
     332A      4.806887   333A      4.812659   334A      4.921519  
     335A      4.921520   336A      4.982840   337A      5.025283  
     338A      5.051799   339A      5.140491   340A      5.140492  
     341A      5.147553   342A      5.183931   343A      5.183932  
     344A      5.243303   345A      5.243304   346A      5.249261  
     347A      5.249262   348A      5.258324   349A      5.309346  
     350A      5.352068   351A      5.429411   352A      5.429413  
     353A      5.454125   354A      5.660403   355A      5.660404  
     356A      5.681448   357A      5.681449   358A      5.819591  
     359A      5.819592   360A      5.837704   361A      5.857935  
     362A      5.984925   363A      6.081558   364A      6.081559  
     365A      6.186091   366A      6.226606   367A      6.226606  
     368A      6.325406   369A      6.601876   370A      6.601877  
     371A      6.747360   372A      7.308389   373A     24.210723  
     374A     24.386211   375A     24.386211   376A     24.490281  
     377A     24.490283   378A     25.291810   379A     35.510348  
     380A     35.510348   381A     35.563472   382A     43.758935  
     383A    118.956965  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.51971469413456

   => Energetics <=

    Nuclear Repulsion Energy =            322.8093854525698703
    One-Electron Energy =               -1481.3971230541965269
    Two-Electron Energy =                 631.0680229074921499
    Total Energy =                       -527.5197146941345636



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -203.1456      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   210.8497      Y:     0.1949      Z:     0.3376

  Dipole Moment: [e a0]
     X:     7.7042      Y:     0.0069      Z:     0.0120     Total:     7.7042

  Dipole Moment: [D]
     X:    19.5820      Y:     0.0176      Z:     0.0305     Total:    19.5821


*** tstop() called on g11 at Thu Nov  8 16:36:37 2018
Module time:
	user time   =      80.33 seconds =       1.34 minutes
	system time =       0.99 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    6077.33 seconds =     101.29 minutes
	system time =      91.04 seconds =       1.52 minutes
	total time  =       1812 seconds =      30.20 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:36:37 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5197146941345636 [Eh]
	 Singles Energy            =      -0.0000000000069169 [Eh]
	 Same-Spin Energy          =      -0.4644214816102613 [Eh]
	 Opposite-Spin Energy      =      -1.1996109993491506 [Eh]
	 Correlation Energy        =      -1.6640324809663289 [Eh]
	 Total Energy              =    -529.1837471751008479 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1548071605367538 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4395331992189806 [Eh]
	 SCS Correlation Energy    =      -1.5943403597626513 [Eh]
	 SCS Total Energy          =    -529.1140550538972320 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:36:42 2018
Module time:
	user time   =      18.17 seconds =       0.30 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6095.51 seconds =     101.59 minutes
	system time =      91.67 seconds =       1.53 minutes
	total time  =       1817 seconds =      30.28 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18374717510085)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.184254819015        0.000000000000        0.000000000000
        2     -529.183747175101        0.318551378745        0.318551378745

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.3     0.318551
Molecule: Setting geometry variable R to 4.617359
Molecule: Setting geometry variable A to 72.349876


   ===> 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 g11
*** at Thu Nov  8 16:36:43 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00662  C =      0.00662 [cm^-1]
  Rotational constants: A =   2798.52667  B =    198.40784  C =    198.40782 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2007421459E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   352.76917976084349    3.52769e+02   1.36733e-01 
   @DF-RHF iter   1:   -48.54419251878132   -4.01313e+02   6.91386e-02 
   @DF-RHF iter   2:  -256.90203799639676   -2.08358e+02   4.86293e-02 DIIS
   @DF-RHF iter   3:  -294.35421129502220   -3.74522e+01   1.29265e-02 DIIS
   @DF-RHF iter   4:  -296.69162351282648   -2.33741e+00   1.43165e-03 DIIS
   @DF-RHF iter   5:  -296.74002073390068   -4.83972e-02   5.65358e-04 DIIS
   @DF-RHF iter   6:  -296.74340208305603   -3.38135e-03   1.38203e-04 DIIS
   @DF-RHF iter   7:  -296.74357218071964   -1.70098e-04   4.81941e-05 DIIS
   @DF-RHF iter   8:  -296.74359942482903   -2.72441e-05   9.39590e-06 DIIS
   @DF-RHF iter   9:  -296.74360127023107   -1.84540e-06   9.51890e-07 DIIS
   @DF-RHF iter  10:  -296.74360135651244   -8.62814e-08   2.48087e-07 DIIS
   @DF-RHF iter  11:  -296.74360136095964   -4.44720e-09   3.88019e-08 DIIS
   @DF-RHF iter  12:  -296.74360136109101   -1.31365e-10   8.32632e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464645     2A     -5.312831     3A     -5.312830  
       4A     -5.312830     5A     -2.006730     6A     -2.006730  
       7A     -2.006730     8A     -2.006727     9A     -2.006727  
      10A     -0.607718    11A     -0.126107    12A     -0.126107  
      13A     -0.126079  

    Virtual:                                                              

      14A      0.134584    15A      0.157192    16A      0.157192  
      17A      0.184663    18A      0.188201    19A      0.188201  
      20A      0.190134    21A      0.190134    22A      0.222357  
      23A      0.228772    24A      0.248965    25A      0.278557  
      26A      0.278559    27A      0.293721    28A      0.303205  
      29A      0.303206    30A      0.320888    31A      0.333808  
      32A      0.333808    33A      0.334430    34A      0.334432  
      35A      0.341159    36A      0.341162    37A      0.360821  
      38A      0.365174    39A      0.365174    40A      0.381759  
      41A      0.381759    42A      0.390094    43A      0.403384  
      44A      0.414345    45A      0.414345    46A      0.418242  
      47A      0.420805    48A      0.441086    49A      0.441087  
      50A      0.442972    51A      0.457262    52A      0.457263  
      53A      0.461714    54A      0.480897    55A      0.480897  
      56A      0.518748    57A      0.526333    58A      0.526333  
      59A      0.528647    60A      0.528647    61A      0.535945  
      62A      0.538286    63A      0.551126    64A      0.562075  
      65A      0.562076    66A      0.593138    67A      0.593141  
      68A      0.603102    69A      0.608435    70A      0.608436  
      71A      0.627420    72A      0.631518    73A      0.631521  
      74A      0.646850    75A      0.647651    76A      0.647652  
      77A      0.656994    78A      0.656997    79A      0.674126  
      80A      0.674131    81A      0.684645    82A      0.695081  
      83A      0.701152    84A      0.701153    85A      0.705598  
      86A      0.705612    87A      0.728232    88A      0.728232  
      89A      0.733593    90A      0.744543    91A      0.744547  
      92A      0.745193    93A      0.747630    94A      0.747637  
      95A      0.776897    96A      0.816005    97A      0.822932  
      98A      0.822934    99A      0.836313   100A      0.838674  
     101A      0.838675   102A      0.847468   103A      0.852958  
     104A      0.869288   105A      0.869290   106A      0.881529  
     107A      0.912342   108A      0.912348   109A      0.913881  
     110A      0.917874   111A      0.917894   112A      1.004315  
     113A      1.020419   114A      1.020423   115A      1.038236  
     116A      1.079314   117A      1.091952   118A      1.091952  
     119A      1.148430   120A      1.174501   121A      1.174503  
     122A      1.187006   123A      1.187008   124A      1.189478  
     125A      1.275787   126A      1.288858   127A      1.299960  
     128A      1.299965   129A      1.303540   130A      1.303540  
     131A      1.308181   132A      1.322090   133A      1.387090  
     134A      1.393026   135A      1.393229   136A      1.393250  
     137A      1.393474   138A      1.396374   139A      1.396377  
     140A      1.430707   141A      1.430707   142A      1.432500  
     143A      1.466532   144A      1.466532   145A      1.488197  
     146A      1.488197   147A      1.492244   148A      1.500063  
     149A      1.504296   150A      1.504296   151A      1.515665  
     152A      1.521324   153A      1.570908   154A      1.570918  
     155A      1.618731   156A      1.642782   157A      1.642785  
     158A      1.655084   159A      1.671752   160A      1.671753  
     161A      1.693360   162A      1.693361   163A      1.708992  
     164A      1.708994   165A      1.713977   166A      1.713979  
     167A      1.722551   168A      1.722551   169A      1.731865  
     170A      1.731868   171A      1.797146   172A      1.834285  
     173A      1.839675   174A      1.839675   175A      1.913042  
     176A      1.967852   177A      1.969073   178A      1.969073  
     179A      1.988601   180A      2.006260   181A      2.006260  
     182A      2.023004   183A      2.023005   184A      2.047377  
     185A      2.047378   186A      2.082272   187A      2.082304  
     188A      2.082998   189A      2.100519   190A      2.179322  
     191A      2.188023   192A      2.188023   193A      2.208643  
     194A      2.296967   195A      2.300141   196A      2.300145  
     197A      2.389499   198A      2.389501   199A      2.423052  
     200A      2.429403   201A      2.429404   202A      2.440625  
     203A      2.508738   204A      2.508740   205A      2.616062  
     206A      2.704004   207A      2.704004   208A      2.882702  
     209A      2.909517   210A      2.909517   211A      2.917695  
     212A      2.917696   213A      3.387172   214A      3.445878  
     215A      3.569181   216A      3.586196   217A      3.603584  
     218A      3.631642   219A      3.698774   220A      3.698774  
     221A      3.704138   222A      3.726694   223A      3.726694  
     224A      3.727318   225A      3.727318   226A      3.749321  
     227A      3.751775   228A      3.753768   229A      3.753769  
     230A      3.758683   231A      3.763634   232A      3.763635  
     233A      3.845730   234A      3.845730   235A      3.877760  
     236A      3.877760   237A      3.986220   238A      4.048277  
     239A      4.048277   240A      4.133743   241A      4.135169  
     242A      4.135170   243A      4.162126   244A      4.190574  
     245A      4.190574   246A      4.234574   247A      4.234574  
     248A      4.237259   249A      4.237260   250A      4.255908  
     251A      4.265864   252A      4.265865   253A      4.299380  
     254A      4.302249   255A      4.345777   256A      4.347978  
     257A      4.347979   258A      4.363495   259A      4.363495  
     260A      4.371875   261A      4.378886   262A      4.378886  
     263A      4.400167   264A      4.404261   265A      4.404262  
     266A      4.435554   267A      4.435556   268A      4.462580  
     269A      4.618112   270A      4.640111   271A      4.640112  
     272A      4.670781   273A      4.689702   274A      4.709342  
     275A      4.709343   276A      4.776771   277A      4.776772  
     278A      4.799394   279A      4.799395   280A      4.804858  
     281A      4.804858   282A      4.809816   283A      4.816679  
     284A      4.817086   285A      4.820860   286A      4.838701  
     287A      4.838701   288A      4.841519   289A      4.888718  
     290A      4.888718   291A      4.937790   292A      4.965345  
     293A      4.965346   294A      4.974614   295A      4.974623  
     296A      4.977226   297A      4.994659   298A      5.007337  
     299A      5.007337   300A      5.024456   301A      5.099583  
     302A      5.099584   303A      5.117636   304A      5.120219  
     305A      5.129280   306A      5.129282   307A      5.150447  
     308A      5.150448   309A      5.180336   310A      5.180337  
     311A      5.206993   312A      5.229047   313A      5.229047  
     314A      5.315161   315A      5.315161   316A      5.358386  
     317A      5.434890   318A      5.473606   319A      5.473607  
     320A      5.547928   321A      5.547928   322A      5.610592  
     323A      5.610593   324A      5.644941   325A      5.650856  
     326A      5.650856   327A      5.754001   328A      5.850576  
     329A      5.917104   330A      6.004798   331A      6.004798  
     332A      6.015723   333A      6.015724   334A      6.042848  
     335A      6.132306   336A      6.132308   337A      6.142549  
     338A      6.234794   339A      6.234794   340A      6.256816  
     341A      6.375730   342A      6.468398   343A      6.468398  
     344A      6.494803   345A      6.521208   346A      6.612093  
     347A      6.612094   348A      7.175520   349A      7.175521  
     350A      7.212435   351A      7.212436   352A      7.248667  
     353A      7.258434   354A      7.409464   355A      7.409465  
     356A      7.684516   357A      7.816290   358A      7.828334  
     359A      7.828338   360A      7.897465   361A      8.034686  
     362A      8.034686   363A      8.132699   364A      8.132702  
     365A      8.496481   366A      8.534896   367A     10.913663  
     368A     11.093193   369A     11.093194   370A     11.105046  
     371A     11.105046   372A     11.724936   373A     35.506103  
     374A     35.506103   375A     35.555512   376A     43.750177  
     377A     66.754413   378A     66.934162   379A     66.934163  
     380A     67.051202   381A     67.051204   382A     67.900279  
     383A    118.952578  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360136109101

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6416161813508552
    Two-Electron Energy =                 227.8980148202598457
    Total Energy =                       -296.7436013610910095



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -207.8699      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   216.1878      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     8.3179      Y:     0.0075      Z:     0.0130     Total:     8.3179

  Dipole Moment: [D]
     X:    21.1420      Y:     0.0191      Z:     0.0331     Total:    21.1420


*** tstop() called on g11 at Thu Nov  8 16:37:01 2018
Module time:
	user time   =      60.04 seconds =       1.00 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    6156.31 seconds =     102.61 minutes
	system time =      92.19 seconds =       1.54 minutes
	total time  =       1836 seconds =      30.60 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:37:01 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436013610910095 [Eh]
	 Singles Energy            =      -0.0000000000003051 [Eh]
	 Same-Spin Energy          =      -0.2117939332306601 [Eh]
	 Opposite-Spin Energy      =      -0.3806252767225928 [Eh]
	 Correlation Energy        =      -0.5924192099535580 [Eh]
	 Total Energy              =    -297.3360205710445712 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705979777435534 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4567503320671113 [Eh]
	 SCS Correlation Energy    =      -0.5273483098109698 [Eh]
	 SCS Total Energy          =    -297.2709496709019845 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:37:05 2018
Module time:
	user time   =      13.03 seconds =       0.22 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6169.35 seconds =     102.82 minutes
	system time =      92.63 seconds =       1.54 minutes
	total time  =       1840 seconds =      30.67 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33602057104457)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:37:05 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00662  C =      0.00662 [cm^-1]
  Rotational constants: A =   2798.52667  B =    198.40784  C =    198.40782 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2007421459E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062515942540   -2.35251e+02   2.56891e-02 
   @DF-RHF iter   1:  -230.69447413383477    4.55615e+00   1.70658e-03 
   @DF-RHF iter   2:  -230.77537129483738   -8.08972e-02   4.66981e-04 DIIS
   @DF-RHF iter   3:  -230.78123111629742   -5.85982e-03   1.66384e-04 DIIS
   @DF-RHF iter   4:  -230.78208219020601   -8.51074e-04   5.14898e-05 DIIS
   @DF-RHF iter   5:  -230.78217094025152   -8.87500e-05   1.20214e-05 DIIS
   @DF-RHF iter   6:  -230.78218054265011   -9.60240e-06   3.36524e-06 DIIS
   @DF-RHF iter   7:  -230.78218133722862   -7.94579e-07   6.13814e-07 DIIS
   @DF-RHF iter   8:  -230.78218136271749   -2.54889e-08   1.36360e-07 DIIS
   @DF-RHF iter   9:  -230.78218136358561   -8.68113e-10   5.44846e-08 DIIS
   @DF-RHF iter  10:  -230.78218136368110   -9.54969e-11   6.36126e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241719     2A    -11.241183     3A    -11.241183  
       4A    -11.240023     5A    -11.240023     6A    -11.239454  
       7A     -1.141559     8A     -1.009157     9A     -1.009156  
      10A     -0.819907    11A     -0.819907    12A     -0.702542  
      13A     -0.642924    14A     -0.614210    15A     -0.584477  
      16A     -0.584476    17A     -0.497090    18A     -0.493700  
      19A     -0.493700    20A     -0.334814    21A     -0.334814  

    Virtual:                                                              

      22A      0.048256    23A      0.053224    24A      0.053224  
      25A      0.068126    26A      0.094915    27A      0.094915  
      28A      0.100009    29A      0.106457    30A      0.106457  
      31A      0.113229    32A      0.113229    33A      0.136046  
      34A      0.155887    35A      0.192251    36A      0.192252  
      37A      0.199979    38A      0.199980    39A      0.206133  
      40A      0.206133    41A      0.207896    42A      0.212411  
      43A      0.230302    44A      0.235191    45A      0.235192  
      46A      0.245121    47A      0.245122    48A      0.247877  
      49A      0.276296    50A      0.291198    51A      0.291198  
      52A      0.296483    53A      0.298781    54A      0.298783  
      55A      0.306312    56A      0.317451    57A      0.317451  
      58A      0.326022    59A      0.326023    60A      0.339637  
      61A      0.339638    62A      0.344064    63A      0.344064  
      64A      0.370249    65A      0.388977    66A      0.389319  
      67A      0.399841    68A      0.410274    69A      0.425015  
      70A      0.425018    71A      0.433977    72A      0.434923  
      73A      0.434923    74A      0.438180    75A      0.460449  
      76A      0.460453    77A      0.471475    78A      0.479909  
      79A      0.479912    80A      0.484543    81A      0.484546  
      82A      0.507059    83A      0.507059    84A      0.514478  
      85A      0.520515    86A      0.540141    87A      0.547243  
      88A      0.566520    89A      0.566530    90A      0.566800  
      91A      0.566814    92A      0.586542    93A      0.586543  
      94A      0.606050    95A      0.606056    96A      0.610562  
      97A      0.610564    98A      0.637438    99A      0.637446  
     100A      0.651217   101A      0.662044   102A      0.669751  
     103A      0.676885   104A      0.680482   105A      0.680483  
     106A      0.696512   107A      0.698849   108A      0.698851  
     109A      0.726199   110A      0.726200   111A      0.749831  
     112A      0.749852   113A      0.751927   114A      0.762614  
     115A      0.800903   116A      0.807166   117A      0.808035  
     118A      0.812401   119A      0.812403   120A      0.824570  
     121A      0.824570   122A      0.830988   123A      0.830989  
     124A      0.846785   125A      0.846786   126A      0.859303  
     127A      0.883660   128A      0.883664   129A      0.888407  
     130A      0.906825   131A      0.906835   132A      0.910790  
     133A      0.923163   134A      0.923185   135A      0.963800  
     136A      0.965912   137A      0.987717   138A      0.987724  
     139A      1.065221   140A      1.082355   141A      1.082355  
     142A      1.082899   143A      1.108003   144A      1.109738  
     145A      1.109738   146A      1.124284   147A      1.134074  
     148A      1.134079   149A      1.167212   150A      1.223962  
     151A      1.247999   152A      1.247999   153A      1.254730  
     154A      1.272229   155A      1.280696   156A      1.382316  
     157A      1.382317   158A      1.390728   159A      1.390728  
     160A      1.416441   161A      1.416445   162A      1.435864  
     163A      1.435867   164A      1.529758   165A      1.530702  
     166A      1.530702   167A      1.564080   168A      1.620300  
     169A      1.620303   170A      1.658782   171A      1.658782  
     172A      1.669815   173A      1.669822   174A      1.704658  
     175A      1.724056   176A      1.724059   177A      1.809406  
     178A      1.809406   179A      1.809549   180A      1.876523  
     181A      1.888544   182A      1.890953   183A      1.937045  
     184A      1.937051   185A      1.976861   186A      1.976861  
     187A      1.977315   188A      1.979844   189A      1.980382  
     190A      1.988726   191A      1.988726   192A      2.002816  
     193A      2.002820   194A      2.013798   195A      2.013798  
     196A      2.036385   197A      2.057370   198A      2.057371  
     199A      2.080296   200A      2.080297   201A      2.080368  
     202A      2.101084   203A      2.175116   204A      2.175116  
     205A      2.191566   206A      2.203793   207A      2.203794  
     208A      2.218535   209A      2.322374   210A      2.322375  
     211A      2.345152   212A      2.355561   213A      2.355562  
     214A      2.361111   215A      2.361112   216A      2.395389  
     217A      2.395389   218A      2.423027   219A      2.454760  
     220A      2.515036   221A      2.629665   222A      2.677862  
     223A      2.677863   224A      2.683295   225A      2.693929  
     226A      2.693929   227A      2.810311   228A      2.810312  
     229A      2.859623   230A      2.948566   231A      3.006483  
     232A      3.006483   233A      3.006876   234A      3.058312  
     235A      3.058313   236A      3.059308   237A      3.111794  
     238A      3.111794   239A      3.174726   240A      3.174727  
     241A      3.221979   242A      3.250057   243A      3.250058  
     244A      3.343654   245A      3.372089   246A      3.372089  
     247A      3.374289   248A      3.385608   249A      3.434141  
     250A      3.434141   251A      3.450069   252A      3.450071  
     253A      3.457063   254A      3.474477   255A      3.474478  
     256A      3.499599   257A      3.499599   258A      3.504381  
     259A      3.554169   260A      3.554169   261A      3.637596  
     262A      3.637596   263A      3.690681   264A      3.696360  
     265A      3.704721   266A      3.704721   267A      3.712400  
     268A      3.732813   269A      3.732813   270A      3.754187  
     271A      3.754187   272A      3.774092   273A      3.790316  
     274A      3.820271   275A      3.820273   276A      3.845132  
     277A      3.845132   278A      3.934572   279A      3.950791  
     280A      3.956272   281A      4.007425   282A      4.007425  
     283A      4.028084   284A      4.054798   285A      4.067423  
     286A      4.071782   287A      4.071782   288A      4.112508  
     289A      4.146183   290A      4.165011   291A      4.165011  
     292A      4.179789   293A      4.179789   294A      4.193507  
     295A      4.251403   296A      4.251404   297A      4.269681  
     298A      4.328208   299A      4.328208   300A      4.349119  
     301A      4.349120   302A      4.452453   303A      4.452454  
     304A      4.532106   305A      4.537496   306A      4.546488  
     307A      4.546941   308A      4.577302   309A      4.577303  
     310A      4.596501   311A      4.596502   312A      4.597177  
     313A      4.597177   314A      4.649063   315A      4.649063  
     316A      4.700644   317A      4.700644   318A      4.706097  
     319A      4.814316   320A      4.814317   321A      4.915709  
     322A      4.944737   323A      5.033312   324A      5.033313  
     325A      5.041487   326A      5.076553   327A      5.076554  
     328A      5.134798   329A      5.134799   330A      5.140829  
     331A      5.140829   332A      5.149197   333A      5.202714  
     334A      5.242304   335A      5.321968   336A      5.321970  
     337A      5.347724   338A      5.553634   339A      5.553635  
     340A      5.575071   341A      5.575072   342A      5.711975  
     343A      5.711976   344A      5.731103   345A      5.750022  
     346A      5.877705   347A      5.974257   348A      5.974258  
     349A      6.076832   350A      6.119401   351A      6.119401  
     352A      6.217295   353A      6.494441   354A      6.494442  
     355A      6.639499   356A      7.200684   357A     10.153708  
     358A     10.153708   359A     10.201374   360A     10.202831  
     361A     10.202832   362A     10.204162   363A     10.204162  
     364A     10.208338   365A     10.208338   366A     10.221829  
     367A     12.687674   368A     12.687674   369A     12.716225  
     370A     12.716231   371A     12.717018   372A     17.033359  
     373A     24.102694   374A     24.276898   375A     24.276898  
     376A     24.381408   377A     24.381410   378A     25.183347  
     379A     84.144189   380A     84.144189   381A     84.202301  
     382A     88.214125   383A    289.016718  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78218136368110

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7030468945138182
    Two-Electron Energy =                 277.3255030227999782
    Total Energy =                       -230.7821813636811044



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0041      Y:     0.0000      Z:     0.0000     Total:     0.0041


*** tstop() called on g11 at Thu Nov  8 16:37:22 2018
Module time:
	user time   =      58.79 seconds =       0.98 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         17 seconds =       0.28 minutes
Total time:
	user time   =    6228.17 seconds =     103.80 minutes
	system time =      93.26 seconds =       1.55 minutes
	total time  =       1857 seconds =      30.95 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:37:22 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821813636811044 [Eh]
	 Singles Energy            =      -0.0000000000001263 [Eh]
	 Same-Spin Energy          =      -0.2501340924488129 [Eh]
	 Opposite-Spin Energy      =      -0.8157331705816849 [Eh]
	 Correlation Energy        =      -1.0658672630306241 [Eh]
	 Total Energy              =    -231.8480486267117158 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833780308162710 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9788798046980218 [Eh]
	 SCS Correlation Energy    =      -1.0622578355144192 [Eh]
	 SCS Total Energy          =    -231.8444391991955342 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:37:26 2018
Module time:
	user time   =      14.62 seconds =       0.24 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6242.80 seconds =     104.05 minutes
	system time =      93.79 seconds =       1.56 minutes
	total time  =       1861 seconds =      31.02 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84804862671172)

   ==> 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 g11
*** at Thu Nov  8 16:37:26 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.400000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00662  C =      0.00662 [cm^-1]
  Rotational constants: A =   2798.52667  B =    198.40784  C =    198.40782 [MHz]
  Nuclear repulsion =  320.368448889322622

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2007421459E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:    95.60602116833711    9.56060e+01   1.35627e-01 
   @DF-RHF iter   1:  -308.60460474690035   -4.04211e+02   5.56713e-02 
   @DF-RHF iter   2:   -94.79609285539684    2.13809e+02   8.13542e-02 DIIS
   @DF-RHF iter   3:  -444.07860377562707   -3.49283e+02   6.72117e-02 DIIS
   @DF-RHF iter   4:  -433.77922444736004    1.02994e+01   7.31598e-02 DIIS
   @DF-RHF iter   5:  -433.54237910704558    2.36845e-01   7.32300e-02 DIIS
   @DF-RHF iter   6:  -409.00054015927014    2.45418e+01   8.36944e-02 DIIS
   @DF-RHF iter   7:  -519.98829258374280   -1.10988e+02   2.43741e-02 DIIS
   @DF-RHF iter   8:  -526.36184867838074   -6.37356e+00   8.76522e-03 DIIS
   @DF-RHF iter   9:  -527.46719447744135   -1.10535e+00   1.90641e-03 DIIS
   @DF-RHF iter  10:  -527.51516958501952   -4.79751e-02   3.71769e-04 DIIS
   @DF-RHF iter  11:  -527.51926413529702   -4.09455e-03   1.59029e-04 DIIS
   @DF-RHF iter  12:  -527.52013371356168   -8.69578e-04   3.93305e-05 DIIS
   @DF-RHF iter  13:  -527.52019334093154   -5.96274e-05   1.42133e-05 DIIS
   @DF-RHF iter  14:  -527.52020109171292   -7.75078e-06   4.95749e-06 DIIS
   @DF-RHF iter  15:  -527.52020186611230   -7.74399e-07   1.49529e-06 DIIS
   @DF-RHF iter  16:  -527.52020195255068   -8.64384e-08   4.87994e-07 DIIS
   @DF-RHF iter  17:  -527.52020196210594   -9.55527e-09   1.73818e-07 DIIS
   @DF-RHF iter  18:  -527.52020196333388   -1.22793e-09   3.65979e-08 DIIS
   @DF-RHF iter  19:  -527.52020196339106   -5.71845e-11   1.43856e-08 DIIS
   @DF-RHF iter  20:  -527.52020196340379   -1.27329e-11   7.55684e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.135066     2A    -11.134530     3A    -11.134530  
       4A    -11.133370     5A    -11.133370     6A    -11.132801  
       7A     -7.462037     8A     -5.310287     9A     -5.310287  
      10A     -5.310113    11A     -2.004261    12A     -2.004261  
      13A     -2.004070    14A     -2.004070    15A     -2.004006  
      16A     -1.033329    17A     -0.901674    18A     -0.901674  
      19A     -0.713327    20A     -0.713327    21A     -0.605700  
      22A     -0.596291    23A     -0.537836    24A     -0.507157  
      25A     -0.478459    26A     -0.478458    27A     -0.387981  
      28A     -0.387981    29A     -0.387426    30A     -0.225847  
      31A     -0.225846    32A     -0.124109    33A     -0.124109  
      34A     -0.123757  

    Virtual:                                                              

      35A      0.166878    36A      0.174262    37A      0.174262  
      38A      0.185327    39A      0.191041    40A      0.191041  
      41A      0.194077    42A      0.194077    43A      0.221604  
      44A      0.221605    45A      0.221817    46A      0.253269  
      47A      0.274723    48A      0.293623    49A      0.293626  
      50A      0.304549    51A      0.328520    52A      0.328520  
      53A      0.331697    54A      0.331698    55A      0.346488  
      56A      0.346489    57A      0.349750    58A      0.376422  
      59A      0.384848    60A      0.384849    61A      0.389064  
      62A      0.394707    63A      0.401518    64A      0.402846  
      65A      0.402846    66A      0.413503    67A      0.413503  
      68A      0.424775    69A      0.424776    70A      0.433150  
      71A      0.433151    72A      0.447566    73A      0.447566  
      74A      0.476251    75A      0.483153    76A      0.502528  
      77A      0.511500    78A      0.518009    79A      0.518011  
      80A      0.520998    81A      0.521296    82A      0.526740  
      83A      0.526742    84A      0.536737    85A      0.536739  
      86A      0.538299    87A      0.569491    88A      0.569497  
      89A      0.575883    90A      0.582178    91A      0.582182  
      92A      0.610378    93A      0.610379    94A      0.618884  
      95A      0.618885    96A      0.620913    97A      0.631059  
      98A      0.645255    99A      0.660657   100A      0.660669  
     101A      0.668267   102A      0.668278   103A      0.686397  
     104A      0.686400   105A      0.702220   106A      0.702220  
     107A      0.707492   108A      0.707493   109A      0.729089  
     110A      0.729541   111A      0.729551   112A      0.743632  
     113A      0.745761   114A      0.745770   115A      0.758271  
     116A      0.766686   117A      0.771220   118A      0.771226  
     119A      0.775819   120A      0.793413   121A      0.799824  
     122A      0.819504   123A      0.819506   124A      0.895976  
     125A      0.895977   126A      0.902840   127A      0.908958  
     128A      0.910327   129A      0.929226   130A      0.929227  
     131A      0.938768   132A      0.938769   133A      0.947671  
     134A      0.947673   135A      0.952349   136A      0.988263  
     137A      0.988269   138A      0.988855   139A      0.992951  
     140A      1.009212   141A      1.009215   142A      1.018426  
     143A      1.026701   144A      1.026716   145A      1.074304  
     146A      1.089923   147A      1.092977   148A      1.092983  
     149A      1.178301   150A      1.185112   151A      1.188097  
     152A      1.188098   153A      1.207179   154A      1.207180  
     155A      1.216626   156A      1.231395   157A      1.241292  
     158A      1.241296   159A      1.288042   160A      1.329947  
     161A      1.355440   162A      1.355441   163A      1.374149  
     164A      1.384824   165A      1.389379   166A      1.401354  
     167A      1.401355   168A      1.403513   169A      1.409788  
     170A      1.409788   171A      1.417759   172A      1.492688  
     173A      1.492688   174A      1.498290   175A      1.498290  
     176A      1.521034   177A      1.521038   178A      1.538359  
     179A      1.538362   180A      1.632404   181A      1.636509  
     182A      1.636509   183A      1.667350   184A      1.719402  
     185A      1.719402   186A      1.725747   187A      1.725750  
     188A      1.765524   189A      1.765525   190A      1.775701  
     191A      1.775729   192A      1.775950   193A      1.806903  
     194A      1.828202   195A      1.828205   196A      1.912732  
     197A      1.917673   198A      1.917673   199A      1.983352  
     200A      1.997107   201A      2.030166   202A      2.035041  
     203A      2.035042   204A      2.057544   205A      2.057544  
     206A      2.064861   207A      2.064870   208A      2.098202  
     209A      2.118945   210A      2.118945   211A      2.143247  
     212A      2.175955   213A      2.175958   214A      2.185316  
     215A      2.185316   216A      2.204687   217A      2.287402  
     218A      2.287403   219A      2.297216   220A      2.308626  
     221A      2.308627   222A      2.322302   223A      2.465834  
     224A      2.465835   225A      2.501388   226A      2.501389  
     227A      2.526705   228A      2.563238   229A      2.625141  
     230A      2.735022   231A      2.785700   232A      2.785701  
     233A      2.791017   234A      2.801175   235A      2.801175  
     236A      2.917423   237A      2.917424   238A      2.966052  
     239A      3.055550   240A      3.113128   241A      3.114246  
     242A      3.114247   243A      3.164650   244A      3.164651  
     245A      3.166325   246A      3.219281   247A      3.219282  
     248A      3.279798   249A      3.279798   250A      3.327060  
     251A      3.355301   252A      3.355302   253A      3.449114  
     254A      3.479566   255A      3.479567   256A      3.481746  
     257A      3.492238   258A      3.541176   259A      3.541177  
     260A      3.557148   261A      3.557150   262A      3.562734  
     263A      3.580187   264A      3.580188   265A      3.607398  
     266A      3.607398   267A      3.611156   268A      3.661741  
     269A      3.661741   270A      3.743517   271A      3.743517  
     272A      3.751650   273A      3.754067   274A      3.756722  
     275A      3.756723   276A      3.761710   277A      3.762477  
     278A      3.762477   279A      3.798397   280A      3.804214  
     281A      3.811092   282A      3.811092   283A      3.818874  
     284A      3.840379   285A      3.840380   286A      3.861734  
     287A      3.861735   288A      3.879564   289A      3.896524  
     290A      3.927074   291A      3.927076   292A      3.951115  
     293A      3.951116   294A      4.041219   295A      4.056403  
     296A      4.063995   297A      4.113795   298A      4.113795  
     299A      4.133299   300A      4.160368   301A      4.172178  
     302A      4.178076   303A      4.178077   304A      4.219451  
     305A      4.253610   306A      4.270900   307A      4.270900  
     308A      4.285022   309A      4.285023   310A      4.337604  
     311A      4.356788   312A      4.356789   313A      4.433281  
     314A      4.433282   315A      4.453545   316A      4.453546  
     317A      4.557874   318A      4.557875   319A      4.635617  
     320A      4.642773   321A      4.650708   322A      4.650781  
     323A      4.682928   324A      4.682929   325A      4.703567  
     326A      4.703568   327A      4.704270   328A      4.704270  
     329A      4.753208   330A      4.753209   331A      4.805277  
     332A      4.805277   333A      4.810909   334A      4.919623  
     335A      4.919623   336A      4.974904   337A      5.023437  
     338A      5.049807   339A      5.138247   340A      5.138248  
     341A      5.145868   342A      5.182032   343A      5.182033  
     344A      5.241420   345A      5.241421   346A      5.247419  
     347A      5.247420   348A      5.256490   349A      5.307621  
     350A      5.349347   351A      5.427593   352A      5.427594  
     353A      5.452413   354A      5.658555   355A      5.658555  
     356A      5.679644   357A      5.679645   358A      5.817101  
     359A      5.817103   360A      5.835481   361A      5.856160  
     362A      5.983156   363A      6.079726   364A      6.079727  
     365A      6.184253   366A      6.224783   367A      6.224783  
     368A      6.323597   369A      6.600110   370A      6.600111  
     371A      6.745607   372A      7.306616   373A     24.209155  
     374A     24.383528   375A     24.383529   376A     24.488102  
     377A     24.488104   378A     25.289974   379A     35.508669  
     380A     35.508669   381A     35.558061   382A     43.752822  
     383A    118.955200  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.52020196340379

   => Energetics <=

    Nuclear Repulsion Energy =            320.3684488893226217
    One-Electron Energy =               -1476.4346067192150258
    Two-Electron Energy =                 628.5459558664884980
    Total Energy =                       -527.5202019634037924



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -207.8699      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   215.7704      Y:     0.1949      Z:     0.3377

  Dipole Moment: [e a0]
     X:     7.9006      Y:     0.0069      Z:     0.0120     Total:     7.9006

  Dipole Moment: [D]
     X:    20.0812      Y:     0.0176      Z:     0.0306     Total:    20.0812


*** tstop() called on g11 at Thu Nov  8 16:37:49 2018
Module time:
	user time   =      79.84 seconds =       1.33 minutes
	system time =       1.06 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    6322.68 seconds =     105.38 minutes
	system time =      94.86 seconds =       1.58 minutes
	total time  =       1884 seconds =      31.40 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:37:49 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5202019634037924 [Eh]
	 Singles Energy            =      -0.0000000000007290 [Eh]
	 Same-Spin Energy          =      -0.4640993297490545 [Eh]
	 Opposite-Spin Energy      =      -1.1991551289044742 [Eh]
	 Correlation Energy        =      -1.6632544586542577 [Eh]
	 Total Energy              =    -529.1834564220580432 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1546997765830182 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4389861546853691 [Eh]
	 SCS Correlation Energy    =      -1.5936859312691163 [Eh]
	 SCS Total Energy          =    -529.1138878946728710 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:37:55 2018
Module time:
	user time   =      18.17 seconds =       0.30 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    6340.86 seconds =     105.68 minutes
	system time =      95.53 seconds =       1.59 minutes
	total time  =       1890 seconds =      31.50 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18345642205804)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.184069197756        0.000000000000        0.000000000000
        2     -529.183456422058        0.384522572053        0.384522572053

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.4     0.384523
Molecule: Setting geometry variable R to 4.712749
Molecule: Setting geometry variable A to 72.718502


   ===> 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 g11
*** at Thu Nov  8 16:37:55 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00634  C =      0.00634 [cm^-1]
  Rotational constants: A =   2798.52645  B =    189.98371  C =    189.98369 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2013295213E-07.
  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:   352.79460809066643    3.52795e+02   1.36561e-01 
   @DF-RHF iter   1:   -48.12677339786458   -4.00921e+02   6.91481e-02 
   @DF-RHF iter   2:  -256.90820805033843   -2.08781e+02   4.86216e-02 DIIS
   @DF-RHF iter   3:  -294.35796490190302   -3.74498e+01   1.29123e-02 DIIS
   @DF-RHF iter   4:  -296.69197254889838   -2.33401e+00   1.42828e-03 DIIS
   @DF-RHF iter   5:  -296.74003785454482   -4.80653e-02   5.64109e-04 DIIS
   @DF-RHF iter   6:  -296.74341029917713   -3.37244e-03   1.37909e-04 DIIS
   @DF-RHF iter   7:  -296.74357968528449   -1.69386e-04   4.82486e-05 DIIS
   @DF-RHF iter   8:  -296.74360701524074   -2.73300e-05   9.38617e-06 DIIS
   @DF-RHF iter   9:  -296.74360886240896   -1.84717e-06   9.54912e-07 DIIS
   @DF-RHF iter  10:  -296.74360894885774   -8.64488e-08   2.47870e-07 DIIS
   @DF-RHF iter  11:  -296.74360895327993   -4.42219e-09   4.01445e-08 DIIS
   @DF-RHF iter  12:  -296.74360895341113   -1.31195e-10   1.25659e-08 DIIS
   @DF-RHF iter  13:  -296.74360895341624   -5.11591e-12   3.19064e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464666     2A     -5.312852     3A     -5.312851  
       4A     -5.312851     5A     -2.006751     6A     -2.006750  
       7A     -2.006750     8A     -2.006748     9A     -2.006748  
      10A     -0.607734    11A     -0.126121    12A     -0.126121  
      13A     -0.126095  

    Virtual:                                                              

      14A      0.133305    15A      0.156195    16A      0.156195  
      17A      0.185105    18A      0.188168    19A      0.188168  
      20A      0.189234    21A      0.189234    22A      0.221486  
      23A      0.228964    24A      0.246841    25A      0.278072  
      26A      0.278072    27A      0.291839    28A      0.301619  
      29A      0.301619    30A      0.319686    31A      0.332322  
      32A      0.332322    33A      0.333670    34A      0.333671  
      35A      0.340413    36A      0.340413    37A      0.357331  
      38A      0.363988    39A      0.363988    40A      0.379642  
      41A      0.379642    42A      0.389008    43A      0.400915  
      44A      0.411197    45A      0.411199    46A      0.416970  
      47A      0.419681    48A      0.438240    49A      0.438240  
      50A      0.441472    51A      0.456085    52A      0.456085  
      53A      0.460292    54A      0.480190    55A      0.480191  
      56A      0.517539    57A      0.524591    58A      0.524591  
      59A      0.527061    60A      0.527061    61A      0.533866  
      62A      0.534945    63A      0.549159    64A      0.558979  
      65A      0.558979    66A      0.593831    67A      0.593831  
      68A      0.601873    69A      0.607116    70A      0.607116  
      71A      0.626861    72A      0.630144    73A      0.630144  
      74A      0.643574    75A      0.643800    76A      0.643916  
      77A      0.655790    78A      0.655790    79A      0.674772  
      80A      0.674772    81A      0.679767    82A      0.693701  
      83A      0.699135    84A      0.699135    85A      0.704175  
      86A      0.704175    87A      0.727622    88A      0.727622  
      89A      0.731993    90A      0.740488    91A      0.740494  
      92A      0.744274    93A      0.746206    94A      0.746207  
      95A      0.775926    96A      0.814429    97A      0.815865  
      98A      0.815865    99A      0.835813   100A      0.835813  
     101A      0.836035   102A      0.845670   103A      0.851985  
     104A      0.867358   105A      0.867358   106A      0.879619  
     107A      0.909734   108A      0.909833   109A      0.909833  
     110A      0.915551   111A      0.915551   112A      1.003116  
     113A      1.018504   114A      1.018504   115A      1.033262  
     116A      1.077838   117A      1.088982   118A      1.088982  
     119A      1.137112   120A      1.172348   121A      1.172348  
     122A      1.183782   123A      1.183784   124A      1.186884  
     125A      1.273707   126A      1.287031   127A      1.298468  
     128A      1.298468   129A      1.301919   130A      1.301920  
     131A      1.302930   132A      1.319998   133A      1.387096  
     134A      1.391552   135A      1.391608   136A      1.391611  
     137A      1.392598   138A      1.393903   139A      1.393906  
     140A      1.428921   141A      1.428921   142A      1.430220  
     143A      1.462660   144A      1.462660   145A      1.483755  
     146A      1.484085   147A      1.484100   148A      1.498196  
     149A      1.501575   150A      1.501575   151A      1.513758  
     152A      1.517787   153A      1.569083   154A      1.569083  
     155A      1.617064   156A      1.641143   157A      1.641143  
     158A      1.652985   159A      1.669351   160A      1.669352  
     161A      1.692212   162A      1.692213   163A      1.707043  
     164A      1.707043   165A      1.712152   166A      1.712152  
     167A      1.718948   168A      1.718949   169A      1.729357  
     170A      1.729357   171A      1.788830   172A      1.832584  
     173A      1.837649   174A      1.837650   175A      1.911387  
     176A      1.965726   177A      1.966168   178A      1.966168  
     179A      1.985813   180A      2.004276   181A      2.004276  
     182A      2.022994   183A      2.022994   184A      2.043368  
     185A      2.043369   186A      2.074874   187A      2.074880  
     188A      2.077963   189A      2.098427   190A      2.177477  
     191A      2.186196   192A      2.186197   193A      2.206625  
     194A      2.295020   195A      2.297473   196A      2.297473  
     197A      2.387151   198A      2.387151   199A      2.421045  
     200A      2.427157   201A      2.427158   202A      2.437961  
     203A      2.506428   204A      2.506428   205A      2.614034  
     206A      2.701904   207A      2.701904   208A      2.880704  
     209A      2.907324   210A      2.907324   211A      2.915493  
     212A      2.915494   213A      3.385075   214A      3.443627  
     215A      3.566964   216A      3.583984   217A      3.601279  
     218A      3.627360   219A      3.696360   220A      3.696360  
     221A      3.700863   222A      3.724794   223A      3.724794  
     224A      3.725280   225A      3.725280   226A      3.749286  
     227A      3.751190   228A      3.752893   229A      3.752893  
     230A      3.756370   231A      3.760786   232A      3.760786  
     233A      3.843504   234A      3.843504   235A      3.874925  
     236A      3.874925   237A      3.983952   238A      4.046181  
     239A      4.046181   240A      4.130789   241A      4.133025  
     242A      4.133026   243A      4.160189   244A      4.187569  
     245A      4.187569   246A      4.232539   247A      4.232539  
     248A      4.235198   249A      4.235198   250A      4.253895  
     251A      4.263772   252A      4.263772   253A      4.295049  
     254A      4.300214   255A      4.341595   256A      4.345821  
     257A      4.345821   258A      4.361134   259A      4.361134  
     260A      4.369802   261A      4.376282   262A      4.376282  
     263A      4.398335   264A      4.401271   265A      4.401272  
     266A      4.433543   267A      4.433543   268A      4.460381  
     269A      4.616134   270A      4.638069   271A      4.638070  
     272A      4.668723   273A      4.687113   274A      4.707407  
     275A      4.707407   276A      4.773590   277A      4.773591  
     278A      4.797367   279A      4.797368   280A      4.802614  
     281A      4.802614   282A      4.807861   283A      4.814848  
     284A      4.814927   285A      4.818621   286A      4.836453  
     287A      4.836453   288A      4.839552   289A      4.886729  
     290A      4.886729   291A      4.935852   292A      4.956160  
     293A      4.962744   294A      4.962744   295A      4.972157  
     296A      4.972159   297A      4.993033   298A      5.005393  
     299A      5.005393   300A      5.022769   301A      5.097476  
     302A      5.097477   303A      5.115922   304A      5.117879  
     305A      5.126874   306A      5.126876   307A      5.148301  
     308A      5.148302   309A      5.178122   310A      5.178123  
     311A      5.204954   312A      5.225302   313A      5.225302  
     314A      5.313107   315A      5.313107   316A      5.356190  
     317A      5.432721   318A      5.471361   319A      5.471361  
     320A      5.545463   321A      5.545464   322A      5.608597  
     323A      5.608599   324A      5.641916   325A      5.648578  
     326A      5.648578   327A      5.751968   328A      5.848283  
     329A      5.915101   330A      6.002619   331A      6.002620  
     332A      6.013448   333A      6.013449   334A      6.040771  
     335A      6.130226   336A      6.130228   337A      6.140233  
     338A      6.232248   339A      6.232248   340A      6.254716  
     341A      6.372978   342A      6.465809   343A      6.465809  
     344A      6.492564   345A      6.519097   346A      6.609803  
     347A      6.609803   348A      7.173316   349A      7.173317  
     350A      7.209975   351A      7.209976   352A      7.246378  
     353A      7.256331   354A      7.406973   355A      7.406974  
     356A      7.682339   357A      7.814098   358A      7.826173  
     359A      7.826177   360A      7.895239   361A      8.032421  
     362A      8.032422   363A      8.130502   364A      8.130505  
     365A      8.494196   366A      8.532730   367A     10.911331  
     368A     11.090758   369A     11.090760   370A     11.102191  
     371A     11.102191   372A     11.722656   373A     35.504935  
     374A     35.504935   375A     35.550435   376A     43.744888  
     377A     66.752098   378A     66.930869   379A     66.930870  
     380A     67.048501   381A     67.048503   382A     67.897956  
     383A    118.951197  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360895341624

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6411413585415175
    Two-Electron Energy =                 227.8975324051252755
    Total Energy =                       -296.7436089534162420



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -212.5942      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   221.1012      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     8.5070      Y:     0.0075      Z:     0.0130     Total:     8.5070

  Dipole Moment: [D]
     X:    21.6226      Y:     0.0191      Z:     0.0331     Total:    21.6227


*** tstop() called on g11 at Thu Nov  8 16:38:13 2018
Module time:
	user time   =      61.12 seconds =       1.02 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    6402.75 seconds =     106.71 minutes
	system time =      96.09 seconds =       1.60 minutes
	total time  =       1908 seconds =      31.80 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:38:13 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436089534162420 [Eh]
	 Singles Energy            =      -0.0000000000000275 [Eh]
	 Same-Spin Energy          =      -0.2117559074075269 [Eh]
	 Opposite-Spin Energy      =      -0.3805149254468627 [Eh]
	 Correlation Energy        =      -0.5922708328544172 [Eh]
	 Total Energy              =    -297.3358797862706524 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705853024691756 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4566179105362352 [Eh]
	 SCS Correlation Energy    =      -0.5272032130054384 [Eh]
	 SCS Total Energy          =    -297.2708121664217060 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:38:17 2018
Module time:
	user time   =      13.22 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6415.97 seconds =     106.93 minutes
	system time =      96.55 seconds =       1.61 minutes
	total time  =       1912 seconds =      31.87 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33587978627065)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:38:17 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00634  C =      0.00634 [cm^-1]
  Rotational constants: A =   2798.52645  B =    189.98371  C =    189.98369 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2013295213E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062539334908   -2.35251e+02   2.56891e-02 
   @DF-RHF iter   1:  -230.69452282202150    4.55610e+00   1.70636e-03 
   @DF-RHF iter   2:  -230.77537884619971   -8.08560e-02   4.66607e-04 DIIS
   @DF-RHF iter   3:  -230.78123159856278   -5.85275e-03   1.66166e-04 DIIS
   @DF-RHF iter   4:  -230.78208019822304   -8.48600e-04   5.14590e-05 DIIS
   @DF-RHF iter   5:  -230.78216877648211   -8.85783e-05   1.20138e-05 DIIS
   @DF-RHF iter   6:  -230.78217836238645   -9.58590e-06   3.36510e-06 DIIS
   @DF-RHF iter   7:  -230.78217915696331   -7.94577e-07   6.13712e-07 DIIS
   @DF-RHF iter   8:  -230.78217918244130   -2.54780e-08   1.36294e-07 DIIS
   @DF-RHF iter   9:  -230.78217918330722   -8.65924e-10   5.44225e-08 DIIS
   @DF-RHF iter  10:  -230.78217918340425   -9.70317e-11   6.34070e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241713     2A    -11.241177     3A    -11.241177  
       4A    -11.240017     5A    -11.240017     6A    -11.239448  
       7A     -1.141553     8A     -1.009151     9A     -1.009151  
      10A     -0.819902    11A     -0.819902    12A     -0.702537  
      13A     -0.642919    14A     -0.614204    15A     -0.584472  
      16A     -0.584471    17A     -0.497087    18A     -0.493695  
      19A     -0.493695    20A     -0.334811    21A     -0.334811  

    Virtual:                                                              

      22A      0.048839    23A      0.053097    24A      0.053097  
      25A      0.067516    26A      0.094621    27A      0.094621  
      28A      0.098917    29A      0.106458    30A      0.106458  
      31A      0.113320    32A      0.113320    33A      0.136042  
      34A      0.155870    35A      0.192080    36A      0.192080  
      37A      0.199471    38A      0.199471    39A      0.205358  
      40A      0.205358    41A      0.207757    42A      0.212414  
      43A      0.229583    44A      0.234709    45A      0.234709  
      46A      0.245124    47A      0.245124    48A      0.246134  
      49A      0.276300    50A      0.291311    51A      0.291311  
      52A      0.295994    53A      0.295994    54A      0.296413  
      55A      0.306231    56A      0.316398    57A      0.316398  
      58A      0.325141    59A      0.325141    60A      0.339508  
      61A      0.339508    62A      0.343258    63A      0.343258  
      64A      0.366023    65A      0.388228    66A      0.388965  
      67A      0.399844    68A      0.410277    69A      0.425277  
      70A      0.425277    71A      0.433978    72A      0.434423  
      73A      0.434424    74A      0.438183    75A      0.459460  
      76A      0.459460    77A      0.471148    78A      0.478582  
      79A      0.478582    80A      0.484568    81A      0.484568  
      82A      0.507180    83A      0.507180    84A      0.511564  
      85A      0.520522    86A      0.539989    87A      0.543831  
      88A      0.566376    89A      0.566376    90A      0.566493  
      91A      0.566493    92A      0.586301    93A      0.586301  
      94A      0.606295    95A      0.606295    96A      0.609507  
      97A      0.609508    98A      0.637727    99A      0.637727  
     100A      0.651581   101A      0.661463   102A      0.669577  
     103A      0.676887   104A      0.682313   105A      0.682313  
     106A      0.696514   107A      0.697067   108A      0.697069  
     109A      0.724645   110A      0.724647   111A      0.746911  
     112A      0.746916   113A      0.752822   114A      0.758342  
     115A      0.800906   116A      0.806257   117A      0.806258  
     118A      0.807170   119A      0.807662   120A      0.824151  
     121A      0.824151   122A      0.829496   123A      0.829496  
     124A      0.846292   125A      0.846292   126A      0.860626  
     127A      0.883688   128A      0.883688   129A      0.888412  
     130A      0.906782   131A      0.906782   132A      0.910889  
     133A      0.922598   134A      0.922598   135A      0.955043  
     136A      0.965919   137A      0.988093   138A      0.988093  
     139A      1.065242   140A      1.081748   141A      1.081749  
     142A      1.082904   143A      1.106544   144A      1.106545  
     145A      1.108008   146A      1.123837   147A      1.133843  
     148A      1.133843   149A      1.169799   150A      1.214342  
     151A      1.247930   152A      1.247930   153A      1.250762  
     154A      1.272235   155A      1.280593   156A      1.381495  
     157A      1.381495   158A      1.390806   159A      1.390806  
     160A      1.416471   161A      1.416471   162A      1.435813  
     163A      1.435814   164A      1.529468   165A      1.529468  
     166A      1.529609   167A      1.564085   168A      1.620249  
     169A      1.620250   170A      1.658766   171A      1.658766  
     172A      1.669509   173A      1.669509   174A      1.704663  
     175A      1.724080   176A      1.724080   177A      1.808698  
     178A      1.808698   179A      1.809359   180A      1.876528  
     181A      1.880273   182A      1.890965   183A      1.936559  
     184A      1.936559   185A      1.974529   186A      1.974529  
     187A      1.976901   188A      1.977286   189A      1.979133  
     190A      1.988922   191A      1.988923   192A      2.000969  
     193A      2.000969   194A      2.014952   195A      2.014952  
     196A      2.033432   197A      2.051659   198A      2.051660  
     199A      2.075533   200A      2.079589   201A      2.079590  
     202A      2.100396   203A      2.174946   204A      2.174946  
     205A      2.191541   206A      2.203440   207A      2.203440  
     208A      2.218541   209A      2.320216   210A      2.320217  
     211A      2.343938   212A      2.349385   213A      2.349387  
     214A      2.360992   215A      2.360992   216A      2.395138  
     217A      2.395139   218A      2.419589   219A      2.454764  
     220A      2.515038   221A      2.629659   222A      2.677866  
     223A      2.677867   224A      2.683296   225A      2.693937  
     226A      2.693937   227A      2.810385   228A      2.810385  
     229A      2.858645   230A      2.948571   231A      3.005866  
     232A      3.006400   233A      3.006400   234A      3.057216  
     235A      3.057308   236A      3.057312   237A      3.111642  
     238A      3.111642   239A      3.173896   240A      3.173897  
     241A      3.221786   242A      3.250037   243A      3.250037  
     244A      3.343659   245A      3.370792   246A      3.370792  
     247A      3.373841   248A      3.382390   249A      3.433806  
     250A      3.433806   251A      3.450249   252A      3.450249  
     253A      3.456936   254A      3.474319   255A      3.474319  
     256A      3.499461   257A      3.499462   258A      3.504386  
     259A      3.554153   260A      3.554153   261A      3.637542  
     262A      3.637542   263A      3.690686   264A      3.696369  
     265A      3.704703   266A      3.704703   267A      3.712406  
     268A      3.732517   269A      3.732517   270A      3.753874  
     271A      3.753874   272A      3.774101   273A      3.790152  
     274A      3.820297   275A      3.820297   276A      3.845068  
     277A      3.845068   278A      3.934579   279A      3.950795  
     280A      3.956242   281A      4.007363   282A      4.007363  
     283A      4.028090   284A      4.054803   285A      4.067624  
     286A      4.071735   287A      4.071736   288A      4.112514  
     289A      4.146163   290A      4.164844   291A      4.164844  
     292A      4.179740   293A      4.179740   294A      4.189126  
     295A      4.251367   296A      4.251368   297A      4.265572  
     298A      4.328137   299A      4.328137   300A      4.347369  
     301A      4.347370   302A      4.452384   303A      4.452385  
     304A      4.532111   305A      4.536195   306A      4.546493  
     307A      4.546946   308A      4.577210   309A      4.577210  
     310A      4.596397   311A      4.596398   312A      4.597100  
     313A      4.597100   314A      4.648888   315A      4.648888  
     316A      4.700698   317A      4.700699   318A      4.706064  
     319A      4.814182   320A      4.814182   321A      4.915716  
     322A      4.944489   323A      5.032757   324A      5.032758  
     325A      5.041490   326A      5.076433   327A      5.076434  
     328A      5.134744   329A      5.134745   330A      5.140811  
     331A      5.140811   332A      5.149203   333A      5.202719  
     334A      5.241407   335A      5.321926   336A      5.321928  
     337A      5.347730   338A      5.553497   339A      5.553498  
     340A      5.574995   341A      5.574996   342A      5.711387  
     343A      5.711388   344A      5.730612   345A      5.750031  
     346A      5.877634   347A      5.974171   348A      5.974172  
     349A      6.076837   350A      6.119342   351A      6.119342  
     352A      6.217298   353A      6.494441   354A      6.494442  
     355A      6.639486   356A      7.200690   357A     10.151689  
     358A     10.151689   359A     10.200957   360A     10.200960  
     361A     10.202079   362A     10.203237   363A     10.203237  
     364A     10.206871   365A     10.206871   366A     10.215451  
     367A     12.686060   368A     12.686060   369A     12.711410  
     370A     12.711412   371A     12.714238   372A     17.027572  
     373A     24.102703   374A     24.276004   375A     24.276005  
     376A     24.381069   377A     24.381071   378A     25.183338  
     379A     84.142430   380A     84.142430   381A     84.195885  
     382A     88.207330   383A    289.011648  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78217918340425

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7032620963869931
    Two-Electron Energy =                 277.3257204049500046
    Total Energy =                       -230.7821791834042529



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0041      Y:     0.0000      Z:     0.0000     Total:     0.0041


*** tstop() called on g11 at Thu Nov  8 16:38:40 2018
Module time:
	user time   =      59.17 seconds =       0.99 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    6475.18 seconds =     107.92 minutes
	system time =      97.22 seconds =       1.62 minutes
	total time  =       1935 seconds =      32.25 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:38:40 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821791834042529 [Eh]
	 Singles Energy            =      -0.0000000000001268 [Eh]
	 Same-Spin Energy          =      -0.2501300654783382 [Eh]
	 Opposite-Spin Energy      =      -0.8157175103836015 [Eh]
	 Correlation Energy        =      -1.0658475758620665 [Eh]
	 Total Energy              =    -231.8480267592663324 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833766884927794 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9788610124603218 [Eh]
	 SCS Correlation Energy    =      -1.0622377009532280 [Eh]
	 SCS Total Energy          =    -231.8444168843574857 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:38:44 2018
Module time:
	user time   =      15.04 seconds =       0.25 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6490.22 seconds =     108.17 minutes
	system time =      97.79 seconds =       1.63 minutes
	total time  =       1939 seconds =      32.32 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84802675926633)

   ==> 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 g11
*** at Thu Nov  8 16:38:44 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.500000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00634  C =      0.00634 [cm^-1]
  Rotational constants: A =   2798.52645  B =    189.98371  C =    189.98369 [MHz]
  Nuclear repulsion =  318.018439939937537

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2013295213E-07.
  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:    95.62995208124093    9.56300e+01   1.35465e-01 
   @DF-RHF iter   1:  -308.44132332013817   -4.04071e+02   5.57374e-02 
   @DF-RHF iter   2:   -92.80074488847571    2.15641e+02   8.12890e-02 DIIS
   @DF-RHF iter   3:  -482.74255371211399   -3.89942e+02   4.90551e-02 DIIS
   @DF-RHF iter   4:  -491.31006334393504   -8.56751e+00   3.71112e-02 DIIS
   @DF-RHF iter   5:  -521.47223392902833   -3.01622e+01   1.49211e-02 DIIS
   @DF-RHF iter   6:  -474.56853129841306    4.69037e+01   2.75736e-02 DIIS
   @DF-RHF iter   7:  -527.19346787781819   -5.26249e+01   4.17148e-03 DIIS
   @DF-RHF iter   8:  -527.51181149182082   -3.18344e-01   8.93702e-04 DIIS
   @DF-RHF iter   9:  -527.51930819161066   -7.49670e-03   2.77177e-04 DIIS
   @DF-RHF iter  10:  -527.52039853357246   -1.09034e-03   8.63403e-05 DIIS
   @DF-RHF iter  11:  -527.52058381638551   -1.85283e-04   2.51760e-05 DIIS
   @DF-RHF iter  12:  -527.52060852351315   -2.47071e-05   7.07239e-06 DIIS
   @DF-RHF iter  13:  -527.52061073705386   -2.21354e-06   3.57962e-06 DIIS
   @DF-RHF iter  14:  -527.52061133673521   -5.99681e-07   1.04679e-06 DIIS
   @DF-RHF iter  15:  -527.52061141544834   -7.87131e-08   2.17785e-07 DIIS
   @DF-RHF iter  16:  -527.52061141843672   -2.98837e-09   8.25788e-08 DIIS
   @DF-RHF iter  17:  -527.52061141873037   -2.93653e-10   2.82972e-08 DIIS
   @DF-RHF iter  18:  -527.52061141878164   -5.12728e-11   1.18137e-08 DIIS
   @DF-RHF iter  19:  -527.52061141879642   -1.47793e-11   5.33221e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.136840     2A    -11.136304     3A    -11.136303  
       4A    -11.135144     5A    -11.135144     6A    -11.134575  
       7A     -7.462249     8A     -5.310492     9A     -5.310492  
      10A     -5.310335    11A     -2.004458    12A     -2.004458  
      13A     -2.004286    14A     -2.004286    15A     -2.004228  
      16A     -1.035172    17A     -0.903481    18A     -0.903480  
      19A     -0.715089    20A     -0.715089    21A     -0.605792  
      22A     -0.598040    23A     -0.539528    24A     -0.508943  
      25A     -0.480200    26A     -0.480199    27A     -0.389706  
      28A     -0.389706    29A     -0.389288    30A     -0.227674  
      31A     -0.227674    32A     -0.124239    33A     -0.124239  
      34A     -0.123897  

    Virtual:                                                              

      35A      0.165819    36A      0.173568    37A      0.173568  
      38A      0.186044    39A      0.190860    40A      0.190860  
      41A      0.193232    42A      0.193232    43A      0.219941  
      44A      0.219941    45A      0.220969    46A      0.253628  
      47A      0.272778    48A      0.293211    49A      0.293212  
      50A      0.303384    51A      0.326329    52A      0.326329  
      53A      0.330703    54A      0.330703    55A      0.345959  
      56A      0.345960    57A      0.346422    58A      0.375036  
      59A      0.383948    60A      0.383949    61A      0.388006  
      62A      0.392071    63A      0.400274    64A      0.400726  
      65A      0.400729    66A      0.411759    67A      0.411759  
      68A      0.422907    69A      0.422907    70A      0.431800  
      71A      0.431800    72A      0.445190    73A      0.445190  
      74A      0.475050    75A      0.481947    76A      0.501070  
      77A      0.510005    78A      0.517827    79A      0.518436  
      80A      0.518436    81A      0.520301    82A      0.525675  
      83A      0.525675    84A      0.534721    85A      0.534722  
      86A      0.536848    87A      0.566864    88A      0.566864  
      89A      0.574388    90A      0.580801    91A      0.580801  
      92A      0.609282    93A      0.609282    94A      0.614687  
      95A      0.614688    96A      0.619665    97A      0.629023  
      98A      0.643614    99A      0.659648   100A      0.659648  
     101A      0.667340   102A      0.667340   103A      0.684877  
     104A      0.684878   105A      0.702332   106A      0.702333  
     107A      0.705955   108A      0.705956   109A      0.722709  
     110A      0.729058   111A      0.729058   112A      0.739977  
     113A      0.742240   114A      0.742244   115A      0.757537  
     116A      0.765595   117A      0.770844   118A      0.770844  
     119A      0.775348   120A      0.792470   121A      0.798434  
     122A      0.812439   123A      0.812440   124A      0.891993  
     125A      0.891994   126A      0.901348   127A      0.907136  
     128A      0.908774   129A      0.927092   130A      0.927092  
     131A      0.936487   132A      0.936487   133A      0.945873  
     134A      0.945873   135A      0.953328   136A      0.980762  
     137A      0.986656   138A      0.986656   139A      0.991396  
     140A      1.007662   141A      1.007662   142A      1.016986  
     143A      1.024616   144A      1.024616   145A      1.072499  
     146A      1.084165   147A      1.091548   148A      1.091549  
     149A      1.174986   150A      1.183557   151A      1.185796  
     152A      1.185796   153A      1.203719   154A      1.203719  
     155A      1.214826   156A      1.229250   157A      1.239223  
     158A      1.239223   159A      1.285813   160A      1.327303  
     161A      1.354301   162A      1.354301   163A      1.372607  
     164A      1.383148   165A      1.389198   166A      1.399047  
     167A      1.399047   168A      1.401756   169A      1.407584  
     170A      1.407585   171A      1.411271   172A      1.489585  
     173A      1.489585   174A      1.496349   175A      1.496349  
     176A      1.519356   177A      1.519356   178A      1.536751  
     179A      1.536752   180A      1.630259   181A      1.633335  
     182A      1.633335   183A      1.665744   184A      1.716457  
     185A      1.716457   186A      1.724056   187A      1.724056  
     188A      1.763734   189A      1.763734   190A      1.765558  
     191A      1.773988   192A      1.773989   193A      1.805366  
     194A      1.826577   195A      1.826577   196A      1.910835  
     197A      1.915310   198A      1.915310   199A      1.981590  
     200A      1.995382   201A      2.033418   202A      2.033418  
     203A      2.037409   204A      2.057887   205A      2.057887  
     206A      2.062932   207A      2.062933   208A      2.081173  
     209A      2.117607   210A      2.117607   211A      2.139403  
     212A      2.165761   213A      2.165764   214A      2.183082  
     215A      2.183083   216A      2.202982   217A      2.284866  
     218A      2.284866   219A      2.295477   220A      2.306768  
     221A      2.306768   222A      2.320668   223A      2.464048  
     224A      2.464048   225A      2.499468   226A      2.499468  
     227A      2.523607   228A      2.561397   229A      2.623230  
     230A      2.733306   231A      2.783880   232A      2.783881  
     233A      2.789200   234A      2.799375   235A      2.799376  
     236A      2.915711   237A      2.915712   238A      2.963373  
     239A      3.053766   240A      3.110417   241A      3.112377  
     242A      3.112378   243A      3.162004   244A      3.162005  
     245A      3.162727   246A      3.217330   247A      3.217330  
     248A      3.277382   249A      3.277382   250A      3.325172  
     251A      3.353572   252A      3.353573   253A      3.447398  
     254A      3.476509   255A      3.476510   256A      3.479483  
     257A      3.487712   258A      3.539082   259A      3.539082  
     260A      3.555431   261A      3.555431   262A      3.560957  
     263A      3.578387   264A      3.578388   265A      3.605505  
     266A      3.605505   267A      3.609392   268A      3.659857  
     269A      3.659857   270A      3.741754   271A      3.741755  
     272A      3.751455   273A      3.753288   274A      3.755548  
     275A      3.755549   276A      3.759301   277A      3.760768  
     278A      3.760769   279A      3.796584   280A      3.802409  
     281A      3.809178   282A      3.809178   283A      3.817119  
     284A      3.838244   285A      3.838244   286A      3.859576  
     287A      3.859576   288A      3.877862   289A      3.894504  
     290A      3.925365   291A      3.925365   292A      3.949308  
     293A      3.949309   294A      4.039453   295A      4.054687  
     296A      4.062144   297A      4.111967   298A      4.111968  
     299A      4.131599   300A      4.158659   301A      4.170567  
     302A      4.176274   303A      4.176275   304A      4.217670  
     305A      4.251780   306A      4.268999   307A      4.268999  
     308A      4.283272   309A      4.283272   310A      4.333208  
     311A      4.355031   312A      4.355032   313A      4.431503  
     314A      4.431504   315A      4.450106   316A      4.450106  
     317A      4.556090   318A      4.556091   319A      4.633995  
     320A      4.640341   321A      4.649054   322A      4.649137  
     323A      4.681115   324A      4.681115   325A      4.701670  
     326A      4.701671   327A      4.702404   328A      4.702404  
     329A      4.751376   330A      4.751376   331A      4.803659  
     332A      4.803659   333A      4.809177   334A      4.917774  
     335A      4.917774   336A      4.967954   337A      5.021627  
     338A      5.047934   339A      5.136000   340A      5.136001  
     341A      5.144212   342A      5.180196   343A      5.180197  
     344A      5.239590   345A      5.239591   346A      5.245624  
     347A      5.245624   348A      5.254693   349A      5.305929  
     350A      5.346496   351A      5.425825   352A      5.425826  
     353A      5.450733   354A      5.656726   355A      5.656727  
     356A      5.677885   357A      5.677886   358A      5.814789  
     359A      5.814790   360A      5.833329   361A      5.854420  
     362A      5.981361   363A      6.077921   364A      6.077921  
     365A      6.182451   366A      6.223005   367A      6.223005  
     368A      6.321838   369A      6.598378   370A      6.598379  
     371A      6.743847   372A      7.304878   373A     24.207394  
     374A     24.380857   375A     24.380857   376A     24.485980  
     377A     24.485982   378A     25.288184   379A     35.507313  
     380A     35.507313   381A     35.552775   382A     43.747335  
     383A    118.953622  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.52061141879642

   => Energetics <=

    Nuclear Repulsion Energy =            318.0184399399375366
    One-Electron Energy =               -1471.6560434659713792
    Two-Electron Energy =                 626.1169921072374791
    Total Energy =                       -527.5206114187964204



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -212.5942      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   220.6918      Y:     0.1950      Z:     0.3377

  Dipole Moment: [e a0]
     X:     8.0976      Y:     0.0070      Z:     0.0121     Total:     8.0976

  Dipole Moment: [D]
     X:    20.5819      Y:     0.0177      Z:     0.0307     Total:    20.5820


*** tstop() called on g11 at Thu Nov  8 16:39:07 2018
Module time:
	user time   =      78.10 seconds =       1.30 minutes
	system time =       0.99 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    6568.35 seconds =     109.47 minutes
	system time =      98.78 seconds =       1.65 minutes
	total time  =       1962 seconds =      32.70 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:39:07 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5206114187964204 [Eh]
	 Singles Energy            =      -0.0000000000016983 [Eh]
	 Same-Spin Energy          =      -0.4638156673047908 [Eh]
	 Opposite-Spin Energy      =      -1.1987526010237424 [Eh]
	 Correlation Energy        =      -1.6625682683302314 [Eh]
	 Total Energy              =    -529.1831796871266533 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1546052224349302 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4385031212284909 [Eh]
	 SCS Correlation Energy    =      -1.5931083436651194 [Eh]
	 SCS Total Energy          =    -529.1137197624615283 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:39:12 2018
Module time:
	user time   =      18.10 seconds =       0.30 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6586.46 seconds =     109.77 minutes
	system time =      99.38 seconds =       1.66 minutes
	total time  =       1967 seconds =      32.78 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18317968712665)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.183906545537        0.000000000000        0.000000000000
        2     -529.183179687127        0.456110557620        0.456110557620

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.5     0.456111
Molecule: Setting geometry variable R to 4.808326
Molecule: Setting geometry variable A to 73.072487


   ===> 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 g11
*** at Thu Nov  8 16:39:12 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00607  C =      0.00607 [cm^-1]
  Rotational constants: A =   2798.52625  B =    182.07915  C =    182.07914 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2018056556E-07.
  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:   352.79804055714453    3.52798e+02   1.36405e-01 
   @DF-RHF iter   1:   -47.22035042010165   -4.00018e+02   6.85640e-02 
   @DF-RHF iter   2:  -256.88173173962480   -2.09661e+02   4.86134e-02 DIIS
   @DF-RHF iter   3:  -294.23265976500358   -3.73509e+01   1.33070e-02 DIIS
   @DF-RHF iter   4:  -296.68209297595359   -2.44943e+00   1.52162e-03 DIIS
   @DF-RHF iter   5:  -296.73969712027429   -5.76041e-02   5.96247e-04 DIIS
   @DF-RHF iter   6:  -296.74341635734805   -3.71924e-03   1.40671e-04 DIIS
   @DF-RHF iter   7:  -296.74358875101933   -1.72394e-04   4.90642e-05 DIIS
   @DF-RHF iter   8:  -296.74361588055945   -2.71295e-05   9.65993e-06 DIIS
   @DF-RHF iter   9:  -296.74361770145083   -1.82089e-06   9.40166e-07 DIIS
   @DF-RHF iter  10:  -296.74361778418501   -8.27342e-08   2.53297e-07 DIIS
   @DF-RHF iter  11:  -296.74361778886907   -4.68407e-09   4.69267e-08 DIIS
   @DF-RHF iter  12:  -296.74361778899851   -1.29432e-10   1.80193e-08 DIIS
   @DF-RHF iter  13:  -296.74361778901084   -1.23350e-11   3.26092e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464691     2A     -5.312876     3A     -5.312875  
       4A     -5.312875     5A     -2.006776     6A     -2.006775  
       7A     -2.006775     8A     -2.006772     9A     -2.006772  
      10A     -0.607752    11A     -0.126137    12A     -0.126137  
      13A     -0.126114  

    Virtual:                                                              

      14A      0.132055    15A      0.155217    16A      0.155217  
      17A      0.185447    18A      0.188106    19A      0.188106  
      20A      0.188331    21A      0.188331    22A      0.220622  
      23A      0.229167    24A      0.244879    25A      0.277652  
      26A      0.277652    27A      0.290020    28A      0.300082  
      29A      0.300082    30A      0.318502    31A      0.330198  
      32A      0.330198    33A      0.333460    34A      0.333460  
      35A      0.339752    36A      0.339752    37A      0.353888  
      38A      0.362830    39A      0.362830    40A      0.377558  
      41A      0.377558    42A      0.387997    43A      0.398332  
      44A      0.408115    45A      0.408117    46A      0.415710  
      47A      0.418574    48A      0.435462    49A      0.435462  
      50A      0.439920    51A      0.454892    52A      0.454892  
      53A      0.458909    54A      0.479464    55A      0.479464  
      56A      0.516354    57A      0.522868    58A      0.522868  
      59A      0.525474    60A      0.525474    61A      0.529918  
      62A      0.533958    63A      0.547217    64A      0.556075  
      65A      0.556076    66A      0.594329    67A      0.594329  
      68A      0.600643    69A      0.605761    70A      0.605761  
      71A      0.626166    72A      0.628809    73A      0.628809  
      74A      0.639486    75A      0.640247    76A      0.640294  
      77A      0.654548    78A      0.654548    79A      0.675275  
      80A      0.675275    81A      0.675955    82A      0.692330  
      83A      0.697284    84A      0.697284    85A      0.702848  
      86A      0.702848    87A      0.727412    88A      0.727413  
      89A      0.730447    90A      0.736732    91A      0.736739  
      92A      0.743397    93A      0.744826    94A      0.744826  
      95A      0.774973    96A      0.808689    97A      0.808689  
      98A      0.812863    99A      0.833028   100A      0.833028  
     101A      0.834866   102A      0.843917   103A      0.850787  
     104A      0.865443   105A      0.865443   106A      0.877754  
     107A      0.906644   108A      0.907294   109A      0.907295  
     110A      0.913322   111A      0.913323   112A      1.000971  
     113A      1.016628   114A      1.016628   115A      1.028008  
     116A      1.076391   117A      1.086044   118A      1.086045  
     119A      1.126787   120A      1.170302   121A      1.170302  
     122A      1.180727   123A      1.180728   124A      1.185020  
     125A      1.271683   126A      1.285340   127A      1.296878  
     128A      1.296878   129A      1.298046   130A      1.300166  
     131A      1.300166   132A      1.317952   133A      1.387099  
     134A      1.390383   135A      1.390385   136A      1.390388  
     137A      1.391893   138A      1.391895   139A      1.391970  
     140A      1.427039   141A      1.427039   142A      1.428028  
     143A      1.458331   144A      1.458332   145A      1.475462  
     146A      1.480777   147A      1.480777   148A      1.496385  
     149A      1.499050   150A      1.499050   151A      1.511886  
     152A      1.514836   153A      1.567275   154A      1.567276  
     155A      1.615240   156A      1.639571   157A      1.639571  
     158A      1.650943   159A      1.666948   160A      1.666948  
     161A      1.690775   162A      1.690776   163A      1.705155  
     164A      1.705155   165A      1.710384   166A      1.710384  
     167A      1.716216   168A      1.716216   169A      1.726937  
     170A      1.726937   171A      1.781847   172A      1.830926  
     173A      1.835786   174A      1.835786   175A      1.908855  
     176A      1.963371   177A      1.963371   178A      1.963927  
     179A      1.982893   180A      2.002346   181A      2.002346  
     182A      2.022579   183A      2.022579   184A      2.040119  
     185A      2.040120   186A      2.068388   187A      2.068390  
     188A      2.074583   189A      2.096406   190A      2.175681  
     191A      2.183977   192A      2.183978   193A      2.204672  
     194A      2.293106   195A      2.294849   196A      2.294849  
     197A      2.384909   198A      2.384909   199A      2.419103  
     200A      2.424991   201A      2.424992   202A      2.435399  
     203A      2.504230   204A      2.504231   205A      2.611986  
     206A      2.699870   207A      2.699870   208A      2.878840  
     209A      2.905211   210A      2.905212   211A      2.913366  
     212A      2.913367   213A      3.383048   214A      3.441456  
     215A      3.564831   216A      3.581845   217A      3.599055  
     218A      3.623029   219A      3.694010   220A      3.694011  
     221A      3.697917   222A      3.722772   223A      3.722773  
     224A      3.723268   225A      3.723269   226A      3.749253  
     227A      3.750712   228A      3.752147   229A      3.752148  
     230A      3.754595   231A      3.758469   232A      3.758470  
     233A      3.841356   234A      3.841356   235A      3.872371  
     236A      3.872371   237A      3.981768   238A      4.044172  
     239A      4.044172   240A      4.128089   241A      4.130921  
     242A      4.130921   243A      4.158312   244A      4.184682  
     245A      4.184682   246A      4.230567   247A      4.230567  
     248A      4.233229   249A      4.233229   250A      4.251947  
     251A      4.261745   252A      4.261745   253A      4.290820  
     254A      4.298282   255A      4.337937   256A      4.343739  
     257A      4.343739   258A      4.358896   259A      4.358896  
     260A      4.367792   261A      4.373799   262A      4.373800  
     263A      4.396556   264A      4.398498   265A      4.398499  
     266A      4.431651   267A      4.431651   268A      4.458163  
     269A      4.614231   270A      4.636114   271A      4.636115  
     272A      4.666733   273A      4.684810   274A      4.705503  
     275A      4.705503   276A      4.770700   277A      4.770701  
     278A      4.795377   279A      4.795378   280A      4.800523  
     281A      4.800523   282A      4.806300   283A      4.812842  
     284A      4.813070   285A      4.816461   286A      4.834314  
     287A      4.834315   288A      4.837655   289A      4.884803  
     290A      4.884803   291A      4.933946   292A      4.937276  
     293A      4.960170   294A      4.960171   295A      4.969872  
     296A      4.969873   297A      4.990678   298A      5.003514  
     299A      5.003514   300A      5.021126   301A      5.095436  
     302A      5.095437   303A      5.114253   304A      5.115625  
     305A      5.124563   306A      5.124565   307A      5.146232  
     308A      5.146232   309A      5.176005   310A      5.176006  
     311A      5.203014   312A      5.221988   313A      5.221988  
     314A      5.311119   315A      5.311119   316A      5.354075  
     317A      5.430627   318A      5.469198   319A      5.469199  
     320A      5.543127   321A      5.543127   322A      5.606673  
     323A      5.606674   324A      5.639075   325A      5.646368  
     326A      5.646368   327A      5.750002   328A      5.846069  
     329A      5.913162   330A      6.000517   331A      6.000518  
     332A      6.011264   333A      6.011265   334A      6.038764  
     335A      6.128217   336A      6.128219   337A      6.138002  
     338A      6.229731   339A      6.229731   340A      6.252745  
     341A      6.370276   342A      6.463299   343A      6.463299  
     344A      6.490406   345A      6.517056   346A      6.607598  
     347A      6.607599   348A      7.171190   349A      7.171191  
     350A      7.207680   351A      7.207681   352A      7.244172  
     353A      7.254288   354A      7.404638   355A      7.404639  
     356A      7.680248   357A      7.811974   358A      7.824102  
     359A      7.824106   360A      7.893092   361A      8.030238  
     362A      8.030238   363A      8.128377   364A      8.128380  
     365A      8.492010   366A      8.530637   367A     10.908928  
     368A     11.088421   369A     11.088423   370A     11.099462  
     371A     11.099462   372A     11.720459   373A     35.503989  
     374A     35.503989   375A     35.545434   376A     43.740070  
     377A     66.749625   378A     66.927688   379A     66.927688  
     380A     67.045919   381A     67.045921   382A     67.895721  
     383A    118.949933  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74361778901084

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6405784302406801
    Two-Electron Energy =                 227.8969606412297821
    Total Energy =                       -296.7436177890108979



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -217.3185      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   226.0146      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     8.6961      Y:     0.0075      Z:     0.0130     Total:     8.6961

  Dipole Moment: [D]
     X:    22.1033      Y:     0.0191      Z:     0.0331     Total:    22.1033


*** tstop() called on g11 at Thu Nov  8 16:39:31 2018
Module time:
	user time   =      61.59 seconds =       1.03 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    6648.84 seconds =     110.81 minutes
	system time =      99.90 seconds =       1.66 minutes
	total time  =       1986 seconds =      33.10 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:39:31 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436177890108411 [Eh]
	 Singles Energy            =      -0.0000000000000377 [Eh]
	 Same-Spin Energy          =      -0.2117219971120523 [Eh]
	 Opposite-Spin Energy      =      -0.3804176141902723 [Eh]
	 Correlation Energy        =      -0.5921396113023623 [Eh]
	 Total Energy              =    -297.3357574003131845 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705739990373508 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4565011370283267 [Eh]
	 SCS Correlation Energy    =      -0.5270751360657151 [Eh]
	 SCS Total Energy          =    -297.2706929250765597 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:39:35 2018
Module time:
	user time   =      12.99 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6661.83 seconds =     111.03 minutes
	system time =     100.35 seconds =       1.67 minutes
	total time  =       1990 seconds =      33.17 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33575740031318)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:39:35 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00607  C =      0.00607 [cm^-1]
  Rotational constants: A =   2798.52625  B =    182.07915  C =    182.07914 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2018056556E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062556837298   -2.35251e+02   2.56891e-02 
   @DF-RHF iter   1:  -230.69457279920098    4.55605e+00   1.70613e-03 
   @DF-RHF iter   2:  -230.77538653825047   -8.08137e-02   4.66219e-04 DIIS
   @DF-RHF iter   3:  -230.78123200239767   -5.84546e-03   1.65939e-04 DIIS
   @DF-RHF iter   4:  -230.78207803579784   -8.46033e-04   5.14271e-05 DIIS
   @DF-RHF iter   5:  -230.78216643671371   -8.84009e-05   1.20061e-05 DIIS
   @DF-RHF iter   6:  -230.78217600565142   -9.56894e-06   3.36496e-06 DIIS
   @DF-RHF iter   7:  -230.78217680022726   -7.94576e-07   6.13602e-07 DIIS
   @DF-RHF iter   8:  -230.78217682569354   -2.54663e-08   1.36204e-07 DIIS
   @DF-RHF iter   9:  -230.78217682655804   -8.64503e-10   5.43442e-08 DIIS
   @DF-RHF iter  10:  -230.78217682665419   -9.61506e-11   6.30478e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241706     2A    -11.241171     3A    -11.241171  
       4A    -11.240010     5A    -11.240010     6A    -11.239441  
       7A     -1.141547     8A     -1.009146     9A     -1.009145  
      10A     -0.819896    11A     -0.819896    12A     -0.702531  
      13A     -0.642913    14A     -0.614198    15A     -0.584466  
      16A     -0.584466    17A     -0.497083    18A     -0.493689  
      19A     -0.493689    20A     -0.334807    21A     -0.334807  

    Virtual:                                                              

      22A      0.049413    23A      0.052970    24A      0.052970  
      25A      0.066906    26A      0.094337    27A      0.094337  
      28A      0.097882    29A      0.106457    30A      0.106457  
      31A      0.113410    32A      0.113410    33A      0.136043  
      34A      0.155830    35A      0.191819    36A      0.191819  
      37A      0.199132    38A      0.199132    39A      0.204637  
      40A      0.204638    41A      0.207033    42A      0.212417  
      43A      0.229539    44A      0.234220    45A      0.234220  
      46A      0.244547    47A      0.245126    48A      0.245126  
      49A      0.276303    50A      0.291390    51A      0.291390  
      52A      0.293169    53A      0.293170    54A      0.296415  
      55A      0.306153    56A      0.315355    57A      0.315355  
      58A      0.324403    59A      0.324403    60A      0.339391  
      61A      0.339391    62A      0.342551    63A      0.342551  
      64A      0.361954    65A      0.387060    66A      0.388967  
      67A      0.399848    68A      0.410280    69A      0.425520  
      70A      0.425520    71A      0.433943    72A      0.433943  
      73A      0.433981    74A      0.438186    75A      0.458411  
      76A      0.458411    77A      0.470776    78A      0.477383  
      79A      0.477384    80A      0.484594    81A      0.484594  
      82A      0.507294    83A      0.507294    84A      0.508167  
      85A      0.520529    86A      0.539992    87A      0.540892  
      88A      0.566050    89A      0.566050    90A      0.566452  
      91A      0.566452    92A      0.586036    93A      0.586036  
      94A      0.606583    95A      0.606584    96A      0.608659  
      97A      0.608659    98A      0.637937    99A      0.637937  
     100A      0.651589   101A      0.660895   102A      0.668499  
     103A      0.676889   104A      0.683751   105A      0.683751  
     106A      0.695579   107A      0.695581   108A      0.696517  
     109A      0.723208   110A      0.723210   111A      0.744388  
     112A      0.744391   113A      0.753262   114A      0.755478  
     115A      0.800433   116A      0.800435   117A      0.800910  
     118A      0.807173   119A      0.807668   120A      0.823739  
     121A      0.823739   122A      0.828300   123A      0.828300  
     124A      0.846018   125A      0.846018   126A      0.861507  
     127A      0.883710   128A      0.883711   129A      0.888418  
     130A      0.906724   131A      0.906724   132A      0.910913  
     133A      0.922081   134A      0.922082   135A      0.947085  
     136A      0.965926   137A      0.988356   138A      0.988357  
     139A      1.065390   140A      1.081177   141A      1.081177  
     142A      1.082909   143A      1.103453   144A      1.103454  
     145A      1.108013   146A      1.123840   147A      1.133612  
     148A      1.133613   149A      1.172150   150A      1.204898  
     151A      1.247624   152A      1.247885   153A      1.247885  
     154A      1.272243   155A      1.280593   156A      1.380843  
     157A      1.380843   158A      1.390832   159A      1.390832  
     160A      1.416484   161A      1.416484   162A      1.435761  
     163A      1.435761   164A      1.528313   165A      1.528313  
     166A      1.529481   167A      1.564091   168A      1.620185  
     169A      1.620185   170A      1.658756   171A      1.658756  
     172A      1.669109   173A      1.669109   174A      1.704668  
     175A      1.724084   176A      1.724084   177A      1.808147  
     178A      1.808147   179A      1.809443   180A      1.872452  
     181A      1.876533   182A      1.890972   183A      1.936723  
     184A      1.936723   185A      1.972317   186A      1.972317  
     187A      1.975540   188A      1.976521   189A      1.978160  
     190A      1.988710   191A      1.988710   192A      1.998598  
     193A      1.998598   194A      2.015492   195A      2.015492  
     196A      2.030628   197A      2.047485   198A      2.047486  
     199A      2.069385   200A      2.079038   201A      2.079038  
     202A      2.099611   203A      2.174888   204A      2.174888  
     205A      2.191556   206A      2.203205   207A      2.203205  
     208A      2.218547   209A      2.318343   210A      2.318344  
     211A      2.343169   212A      2.343981   213A      2.343991  
     214A      2.360887   215A      2.360888   216A      2.394922  
     217A      2.394922   218A      2.417488   219A      2.454769  
     220A      2.515038   221A      2.629664   222A      2.677871  
     223A      2.677871   224A      2.683299   225A      2.693945  
     226A      2.693945   227A      2.810508   228A      2.810508  
     229A      2.857850   230A      2.948578   231A      3.005001  
     232A      3.006351   233A      3.006351   234A      3.055492  
     235A      3.056413   236A      3.056414   237A      3.111523  
     238A      3.111523   239A      3.173233   240A      3.173233  
     241A      3.221546   242A      3.250017   243A      3.250017  
     244A      3.343665   245A      3.369533   246A      3.369534  
     247A      3.373026   248A      3.380183   249A      3.433500  
     250A      3.433500   251A      3.450375   252A      3.450375  
     253A      3.456920   254A      3.474202   255A      3.474202  
     256A      3.499358   257A      3.499358   258A      3.504391  
     259A      3.554131   260A      3.554131   261A      3.637496  
     262A      3.637496   263A      3.690692   264A      3.696379  
     265A      3.704734   266A      3.704734   267A      3.712412  
     268A      3.732336   269A      3.732336   270A      3.753579  
     271A      3.753579   272A      3.774110   273A      3.790067  
     274A      3.820305   275A      3.820305   276A      3.845013  
     277A      3.845014   278A      3.934587   279A      3.950799  
     280A      3.956224   281A      4.007314   282A      4.007314  
     283A      4.028097   284A      4.054808   285A      4.067767  
     286A      4.071694   287A      4.071694   288A      4.112520  
     289A      4.146170   290A      4.164695   291A      4.164695  
     292A      4.179701   293A      4.179702   294A      4.185779  
     295A      4.251333   296A      4.251334   297A      4.261400  
     298A      4.328084   299A      4.328084   300A      4.345823  
     301A      4.345824   302A      4.452324   303A      4.452325  
     304A      4.532117   305A      4.535170   306A      4.546498  
     307A      4.546952   308A      4.577120   309A      4.577120  
     310A      4.596307   311A      4.596308   312A      4.597032  
     313A      4.597032   314A      4.648717   315A      4.648717  
     316A      4.700707   317A      4.700707   318A      4.706046  
     319A      4.814067   320A      4.814068   321A      4.915723  
     322A      4.944237   323A      5.032198   324A      5.032199  
     325A      5.041492   326A      5.076337   327A      5.076338  
     328A      5.134707   329A      5.134708   330A      5.140801  
     331A      5.140801   332A      5.149209   333A      5.202726  
     334A      5.240479   335A      5.321897   336A      5.321899  
     337A      5.347735   338A      5.553359   339A      5.553360  
     340A      5.574932   341A      5.574933   342A      5.710923  
     343A      5.710925   344A      5.730155   345A      5.750039  
     346A      5.877610   347A      5.974090   348A      5.974090  
     349A      6.076843   350A      6.119293   351A      6.119294  
     352A      6.217296   353A      6.494443   354A      6.494444  
     355A      6.639491   356A      7.200695   357A     10.150020  
     358A     10.150020   359A     10.198734   360A     10.200567  
     361A     10.201422   362A     10.202416   363A     10.202416  
     364A     10.205551   365A     10.205551   366A     10.209784  
     367A     12.684641   368A     12.684641   369A     12.707071  
     370A     12.707072   371A     12.712066   372A     17.022318  
     373A     24.102476   374A     24.275133   375A     24.275133  
     376A     24.380759   377A     24.380761   378A     25.183331  
     379A     84.140959   380A     84.140959   381A     84.189596  
     382A     88.201125   383A    289.007011  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78217682665419

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7034967583747402
    Two-Electron Energy =                 277.3259574236878393
    Total Energy =                       -230.7821768266541653



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0041      Y:     0.0000      Z:     0.0000     Total:     0.0041


*** tstop() called on g11 at Thu Nov  8 16:39:52 2018
Module time:
	user time   =      58.87 seconds =       0.98 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =         17 seconds =       0.28 minutes
Total time:
	user time   =    6720.72 seconds =     112.01 minutes
	system time =     101.02 seconds =       1.68 minutes
	total time  =       2007 seconds =      33.45 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:39:52 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821768266541937 [Eh]
	 Singles Energy            =      -0.0000000000001282 [Eh]
	 Same-Spin Energy          =      -0.2501264052105869 [Eh]
	 Opposite-Spin Energy      =      -0.8157032873060011 [Eh]
	 Correlation Energy        =      -1.0658296925167161 [Eh]
	 Total Energy              =    -231.8480065191709230 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833754684035290 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9788439447672013 [Eh]
	 SCS Correlation Energy    =      -1.0622194131708584 [Eh]
	 SCS Total Energy          =    -231.8443962398250449 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:39:56 2018
Module time:
	user time   =      14.61 seconds =       0.24 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6735.33 seconds =     112.26 minutes
	system time =     101.54 seconds =       1.69 minutes
	total time  =       2011 seconds =      33.52 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84800651917092)

   ==> 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 g11
*** at Thu Nov  8 16:39:56 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.600000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00607  C =      0.00607 [cm^-1]
  Rotational constants: A =   2798.52625  B =    182.07915  C =    182.07914 [MHz]
  Nuclear repulsion =  315.754677052903787

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2018056556E-07.
  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:    95.63298321256437    9.56330e+01   1.35317e-01 
   @DF-RHF iter   1:  -308.21399206224271   -4.03847e+02   5.56445e-02 
   @DF-RHF iter   2:   -90.92856733146272    2.17285e+02   8.12314e-02 DIIS
   @DF-RHF iter   3:  -463.54871226452474   -3.72620e+02   6.18032e-02 DIIS
   @DF-RHF iter   4:  -476.68586379889638   -1.31372e+01   5.17781e-02 DIIS
   @DF-RHF iter   5:  -522.78131636399280   -4.60955e+01   1.95399e-02 DIIS
   @DF-RHF iter   6:  -522.86005530237139   -7.87389e-02   1.03099e-02 DIIS
   @DF-RHF iter   7:  -518.31916577073275    4.54089e+00   1.24587e-02 DIIS
   @DF-RHF iter   8:  -527.26374065331220   -8.94457e+00   3.01717e-03 DIIS
   @DF-RHF iter   9:  -527.49990736609357   -2.36167e-01   8.34701e-04 DIIS
   @DF-RHF iter  10:  -527.51696365267833   -1.70563e-02   3.79928e-04 DIIS
   @DF-RHF iter  11:  -527.51993066842078   -2.96702e-03   1.73440e-04 DIIS
   @DF-RHF iter  12:  -527.52083281723105   -9.02149e-04   5.87718e-05 DIIS
   @DF-RHF iter  13:  -527.52095104933107   -1.18232e-04   1.55156e-05 DIIS
   @DF-RHF iter  14:  -527.52095910248966   -8.05316e-06   4.67230e-06 DIIS
   @DF-RHF iter  15:  -527.52095973849146   -6.36002e-07   1.25988e-06 DIIS
   @DF-RHF iter  16:  -527.52095982948777   -9.09963e-08   4.09749e-07 DIIS
   @DF-RHF iter  17:  -527.52095983905576   -9.56800e-09   6.96305e-08 DIIS
   @DF-RHF iter  18:  -527.52095983942309   -3.67322e-10   1.76190e-08 DIIS
   @DF-RHF iter  19:  -527.52095983944014   -1.70530e-11   6.24430e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.138574     2A    -11.138038     3A    -11.138038  
       4A    -11.136878     5A    -11.136878     6A    -11.136309  
       7A     -7.462433     8A     -5.310670     9A     -5.310670  
      10A     -5.310528    11A     -2.004629    12A     -2.004629  
      13A     -2.004473    14A     -2.004473    15A     -2.004421  
      16A     -1.036975    17A     -0.905248    18A     -0.905248  
      19A     -0.716814    20A     -0.716814    21A     -0.605877  
      22A     -0.599753    23A     -0.541187    24A     -0.510691  
      25A     -0.481904    26A     -0.481904    27A     -0.391396  
      28A     -0.391396    29A     -0.391119    30A     -0.229475  
      31A     -0.229474    32A     -0.124348    33A     -0.124348  
      34A     -0.124013  

    Virtual:                                                              

      35A      0.164769    36A      0.172861    37A      0.172861  
      38A      0.186712    39A      0.190679    40A      0.190679  
      41A      0.192382    42A      0.192382    43A      0.218298  
      44A      0.218298    45A      0.220126    46A      0.253980  
      47A      0.270915    48A      0.292849    49A      0.292849  
      50A      0.302231    51A      0.324157    52A      0.324157  
      53A      0.329708    54A      0.329708    55A      0.343149  
      56A      0.345478    57A      0.345479    58A      0.373669  
      59A      0.383054    60A      0.383054    61A      0.387017  
      62A      0.389309    63A      0.398659    64A      0.398661  
      65A      0.399042    66A      0.410009    67A      0.410009  
      68A      0.421037    69A      0.421037    70A      0.430468  
      71A      0.430468    72A      0.442888    73A      0.442889  
      74A      0.474042    75A      0.480767    76A      0.499624  
      77A      0.508533    78A      0.515205    79A      0.518825  
      80A      0.518825    81A      0.519314    82A      0.524622  
      83A      0.524622    84A      0.532741    85A      0.532742  
      86A      0.535409    87A      0.564239    88A      0.564239  
      89A      0.572858    90A      0.579439    91A      0.579439  
      92A      0.608116    93A      0.608116    94A      0.610393  
      95A      0.610395    96A      0.618448    97A      0.626886  
      98A      0.642088    99A      0.659007   100A      0.659007  
     101A      0.666295   102A      0.666295   103A      0.683445  
     104A      0.683446   105A      0.702435   106A      0.702436  
     107A      0.704893   108A      0.704893   109A      0.711281  
     110A      0.728515   111A      0.728515   112A      0.738930  
     113A      0.738933   114A      0.739995   115A      0.756378  
     116A      0.764516   117A      0.769625   118A      0.769626  
     119A      0.775036   120A      0.792002   121A      0.797048  
     122A      0.806124   123A      0.806124   124A      0.888191  
     125A      0.888191   126A      0.899878   127A      0.905707  
     128A      0.907242   129A      0.925054   130A      0.925054  
     131A      0.934287   132A      0.934288   133A      0.944184  
     134A      0.944184   135A      0.954332   136A      0.973587  
     137A      0.985062   138A      0.985062   139A      0.989844  
     140A      1.006123   141A      1.006124   142A      1.015477  
     143A      1.022611   144A      1.022612   145A      1.070726  
     146A      1.077700   147A      1.090026   148A      1.090026  
     149A      1.171886   150A      1.182028   151A      1.183562  
     152A      1.183562   153A      1.200413   154A      1.200413  
     155A      1.213052   156A      1.227548   157A      1.237239  
     158A      1.237239   159A      1.283575   160A      1.324607  
     161A      1.352953   162A      1.352953   163A      1.371130  
     164A      1.381904   165A      1.389049   166A      1.397101  
     167A      1.397102   168A      1.399920   169A      1.405082  
     170A      1.405084   171A      1.405967   172A      1.486501  
     173A      1.486501   174A      1.494892   175A      1.494892  
     176A      1.517721   177A      1.517721   178A      1.535162  
     179A      1.535162   180A      1.628339   181A      1.630434  
     182A      1.630434   183A      1.664167   184A      1.714040  
     185A      1.714040   186A      1.722392   187A      1.722392  
     188A      1.756338   189A      1.761993   190A      1.761993  
     191A      1.771978   192A      1.771979   193A      1.803852  
     194A      1.824961   195A      1.824961   196A      1.909266  
     197A      1.912948   198A      1.912948   199A      1.979863  
     200A      1.993690   201A      2.032236   202A      2.032237  
     203A      2.043335   204A      2.057940   205A      2.057940  
     206A      2.060712   207A      2.060713   208A      2.064744  
     209A      2.116117   210A      2.116117   211A      2.136162  
     212A      2.157230   213A      2.157233   214A      2.181001  
     215A      2.181001   216A      2.201152   217A      2.282521  
     218A      2.282521   219A      2.293808   220A      2.304963  
     221A      2.304963   222A      2.319064   223A      2.462300  
     224A      2.462300   225A      2.497599   226A      2.497599  
     227A      2.521048   228A      2.559595   229A      2.621359  
     230A      2.731635   231A      2.782099   232A      2.782099  
     233A      2.787423   234A      2.797614   235A      2.797614  
     236A      2.914068   237A      2.914069   238A      2.960906  
     239A      3.052020   240A      3.107892   241A      3.110567  
     242A      3.110567   243A      3.159451   244A      3.159488  
     245A      3.159494   246A      3.215442   247A      3.215442  
     248A      3.275138   249A      3.275139   250A      3.323275  
     251A      3.351873   252A      3.351873   253A      3.445718  
     254A      3.473525   255A      3.473525   256A      3.476939  
     257A      3.484062   258A      3.537044   259A      3.537044  
     260A      3.553698   261A      3.553698   262A      3.559297  
     263A      3.576635   264A      3.576635   265A      3.603659  
     266A      3.603659   267A      3.607662   268A      3.658019  
     269A      3.658020   270A      3.740016   271A      3.740016  
     272A      3.751288   273A      3.752663   274A      3.754591  
     275A      3.754591   276A      3.757373   277A      3.759131  
     278A      3.759131   279A      3.794809   280A      3.800640  
     281A      3.807445   282A      3.807445   283A      3.815400  
     284A      3.836356   285A      3.836356   286A      3.857469  
     287A      3.857469   288A      3.876192   289A      3.892631  
     290A      3.923662   291A      3.923662   292A      3.947544  
     293A      3.947545   294A      4.037724   295A      4.053006  
     296A      4.060339   297A      4.110188   298A      4.110188  
     299A      4.129933   300A      4.156984   301A      4.168982  
     302A      4.174512   303A      4.174513   304A      4.215927  
     305A      4.250015   306A      4.267149   307A      4.267149  
     308A      4.281565   309A      4.281565   310A      4.329221  
     311A      4.353313   312A      4.353314   313A      4.429779  
     314A      4.429779   315A      4.446905   316A      4.446905  
     317A      4.554349   318A      4.554350   319A      4.632402  
     320A      4.638042   321A      4.647431   322A      4.647524  
     323A      4.679335   324A      4.679335   325A      4.699825  
     326A      4.699826   327A      4.700585   328A      4.700585  
     329A      4.749578   330A      4.749578   331A      4.802027  
     332A      4.802027   333A      4.807493   334A      4.915979  
     335A      4.915980   336A      4.961842   337A      5.019854  
     338A      5.046125   339A      5.133780   340A      5.133780  
     341A      5.142587   342A      5.178416   343A      5.178417  
     344A      5.237814   345A      5.237815   346A      5.243874  
     347A      5.243874   348A      5.252935   349A      5.304270  
     350A      5.343582   351A      5.424105   352A      5.424106  
     353A      5.449085   354A      5.654928   355A      5.654929  
     356A      5.676173   357A      5.676174   358A      5.812639  
     359A      5.812641   360A      5.831245   361A      5.852715  
     362A      5.979648   363A      6.076153   364A      6.076154  
     365A      6.180688   366A      6.221272   367A      6.221272  
     368A      6.320111   369A      6.596683   370A      6.596684  
     371A      6.742140   372A      7.303176   373A     24.205443  
     374A     24.378248   375A     24.378248   376A     24.483927  
     377A     24.483929   378A     25.286434   379A     35.506212  
     380A     35.506212   381A     35.547605   382A     43.742346  
     383A    118.952195  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.52095983944014

   => Energetics <=

    Nuclear Repulsion Energy =            315.7546770529037872
    One-Electron Energy =               -1467.0520182876884974
    Two-Electron Energy =                 623.7763813953445151
    Total Energy =                       -527.5209598394401382



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -217.3185      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   225.6135      Y:     0.1950      Z:     0.3378

  Dipole Moment: [e a0]
     X:     8.2950      Y:     0.0070      Z:     0.0121     Total:     8.2950

  Dipole Moment: [D]
     X:    21.0839      Y:     0.0178      Z:     0.0308     Total:    21.0839


*** tstop() called on g11 at Thu Nov  8 16:40:19 2018
Module time:
	user time   =      78.45 seconds =       1.31 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    6813.81 seconds =     113.56 minutes
	system time =     102.55 seconds =       1.71 minutes
	total time  =       2034 seconds =      33.90 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:40:19 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5209598394401382 [Eh]
	 Singles Energy            =      -0.0000000000002154 [Eh]
	 Same-Spin Energy          =      -0.4635656898016669 [Eh]
	 Opposite-Spin Energy      =      -1.1983965256958455 [Eh]
	 Correlation Energy        =      -1.6619622154977278 [Eh]
	 Total Energy              =    -529.1829220549378761 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1545218966005556 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4380758308350146 [Eh]
	 SCS Correlation Energy    =      -1.5925977274357856 [Eh]
	 SCS Total Energy          =    -529.1135575668758975 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:40:24 2018
Module time:
	user time   =      18.27 seconds =       0.30 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6832.08 seconds =     113.87 minutes
	system time =     103.22 seconds =       1.72 minutes
	total time  =       2039 seconds =      33.98 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18292205493788)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.183763919484        0.000000000000        0.000000000000
        2     -529.182922054938        0.528278000491        0.528278000491

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.6     0.528278
Molecule: Setting geometry variable R to 4.904080
Molecule: Setting geometry variable A to 73.412661


   ===> 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 g11
*** at Thu Nov  8 16:40:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00583  C =      0.00583 [cm^-1]
  Rotational constants: A =   2798.52606  B =    174.65275  C =    174.65274 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2021728364E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   352.76913318757551    3.52769e+02   1.36255e-01 
   @DF-RHF iter   1:   -46.07917171733605   -3.98848e+02   6.76929e-02 
   @DF-RHF iter   2:  -256.88385885099564   -2.10805e+02   4.86417e-02 DIIS
   @DF-RHF iter   3:  -294.03678611153038   -3.71529e+01   1.38979e-02 DIIS
   @DF-RHF iter   4:  -296.66628871172946   -2.62950e+00   1.67485e-03 DIIS
   @DF-RHF iter   5:  -296.73936122551845   -7.30725e-02   6.27439e-04 DIIS
   @DF-RHF iter   6:  -296.74342277332300   -4.06155e-03   1.44472e-04 DIIS
   @DF-RHF iter   7:  -296.74359977597089   -1.77003e-04   4.96723e-05 DIIS
   @DF-RHF iter   8:  -296.74362608244456   -2.63065e-05   9.89668e-06 DIIS
   @DF-RHF iter   9:  -296.74362784012959   -1.75769e-06   9.09430e-07 DIIS
   @DF-RHF iter  10:  -296.74362791371499   -7.35854e-08   2.64483e-07 DIIS
   @DF-RHF iter  11:  -296.74362791872647   -5.01149e-09   3.68703e-08 DIIS
   @DF-RHF iter  12:  -296.74362791883050   -1.04023e-10   1.16563e-08 DIIS
   @DF-RHF iter  13:  -296.74362791883499   -4.49063e-12   3.20917e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464720     2A     -5.312905     3A     -5.312904  
       4A     -5.312904     5A     -2.006804     6A     -2.006803  
       7A     -2.006803     8A     -2.006801     9A     -2.006801  
      10A     -0.607773    11A     -0.126156    12A     -0.126156  
      13A     -0.126135  

    Virtual:                                                              

      14A      0.130836    15A      0.154255    16A      0.154255  
      17A      0.185692    18A      0.187425    19A      0.187425  
      20A      0.188014    21A      0.188014    22A      0.219761  
      23A      0.229330    24A      0.243123    25A      0.277282  
      26A      0.277282    27A      0.288263    28A      0.298595  
      29A      0.298595    30A      0.317338    31A      0.328041  
      32A      0.328041    33A      0.333161    34A      0.333161  
      35A      0.339194    36A      0.339194    37A      0.350492  
      38A      0.361701    39A      0.361701    40A      0.375512  
      41A      0.375512    42A      0.386988    43A      0.395698  
      44A      0.405116    45A      0.405118    46A      0.414461  
      47A      0.417482    48A      0.432751    49A      0.432751  
      50A      0.438242    51A      0.453692    52A      0.453692  
      53A      0.457542    54A      0.478708    55A      0.478708  
      56A      0.515193    57A      0.521169    58A      0.521169  
      59A      0.523894    60A      0.523894    61A      0.526503  
      62A      0.532983    63A      0.545302    64A      0.553376  
      65A      0.553376    66A      0.594481    67A      0.594481  
      68A      0.599410    69A      0.604384    70A      0.604384  
      71A      0.625314    72A      0.627506    73A      0.627507  
      74A      0.634442    75A      0.637083    76A      0.637099  
      77A      0.653289    78A      0.653289    79A      0.673187  
      80A      0.675543    81A      0.675543    82A      0.690982  
      83A      0.695581    84A      0.695581    85A      0.701656  
      86A      0.701656    87A      0.727532    88A      0.727532  
      89A      0.728877    90A      0.733304    91A      0.733312  
      92A      0.742587    93A      0.743515    94A      0.743516  
      95A      0.774037    96A      0.801465    97A      0.801466  
      98A      0.811309    99A      0.830324   100A      0.830324  
     101A      0.833029   102A      0.842207   103A      0.849568  
     104A      0.863558   105A      0.863558   106A      0.875917  
     107A      0.904522   108A      0.904766   109A      0.904769  
     110A      0.911157   111A      0.911158   112A      0.997652  
     113A      1.014803   114A      1.014803   115A      1.022726  
     116A      1.074975   117A      1.083191   118A      1.083192  
     119A      1.117381   120A      1.168347   121A      1.168347  
     122A      1.177810   123A      1.177810   124A      1.183209  
     125A      1.269716   126A      1.283650   127A      1.293482  
     128A      1.295223   129A      1.295223   130A      1.298336  
     131A      1.298337   132A      1.315958   133A      1.387097  
     134A      1.389482   135A      1.389484   136A      1.389486  
     137A      1.390308   138A      1.390310   139A      1.391463  
     140A      1.425097   141A      1.425097   142A      1.425919  
     143A      1.453816   144A      1.453816   145A      1.467737  
     146A      1.478063   147A      1.478063   148A      1.494629  
     149A      1.496686   150A      1.496687   151A      1.510054  
     152A      1.512206   153A      1.565450   154A      1.565450  
     155A      1.613456   156A      1.638048   157A      1.638048  
     158A      1.648962   159A      1.664593   160A      1.664593  
     161A      1.689186   162A      1.689186   163A      1.703330  
     164A      1.703330   165A      1.708667   166A      1.708667  
     167A      1.714023   168A      1.714024   169A      1.724609  
     170A      1.724609   171A      1.775682   172A      1.829311  
     173A      1.834045   174A      1.834046   175A      1.905653  
     176A      1.960672   177A      1.960672   178A      1.962186  
     179A      1.980028   180A      2.000472   181A      2.000472  
     182A      2.021689   183A      2.021689   184A      2.037650  
     185A      2.037650   186A      2.062837   187A      2.062837  
     188A      2.072372   189A      2.094452   190A      2.173934  
     191A      2.181358   192A      2.181358   193A      2.202781  
     194A      2.291246   195A      2.292289   196A      2.292289  
     197A      2.382773   198A      2.382773   199A      2.417229  
     200A      2.422901   201A      2.422902   202A      2.432935  
     203A      2.502136   204A      2.502136   205A      2.609895  
     206A      2.697900   207A      2.697900   208A      2.877033  
     209A      2.903176   210A      2.903177   211A      2.911314  
     212A      2.911315   213A      3.381088   214A      3.439361  
     215A      3.562773   216A      3.579779   217A      3.596909  
     218A      3.618647   219A      3.691725   220A      3.691725  
     221A      3.695205   222A      3.720690   223A      3.720690  
     224A      3.721298   225A      3.721298   226A      3.749218  
     227A      3.750325   228A      3.751516   229A      3.751516  
     230A      3.753233   231A      3.756585   232A      3.756585  
     233A      3.839281   234A      3.839281   235A      3.870044  
     236A      3.870045   237A      3.979663   238A      4.042238  
     239A      4.042239   240A      4.125605   241A      4.128859  
     242A      4.128860   243A      4.156493   244A      4.181899  
     245A      4.181899   246A      4.228649   247A      4.228649  
     248A      4.231335   249A      4.231336   250A      4.250060  
     251A      4.259781   252A      4.259781   253A      4.286801  
     254A      4.296412   255A      4.334733   256A      4.341729  
     257A      4.341729   258A      4.356764   259A      4.356764  
     260A      4.365844   261A      4.371427   262A      4.371428  
     263A      4.394827   264A      4.395930   265A      4.395931  
     266A      4.429823   267A      4.429824   268A      4.455876  
     269A      4.612406   270A      4.634236   271A      4.634237  
     272A      4.664806   273A      4.682722   274A      4.703630  
     275A      4.703631   276A      4.768054   277A      4.768054  
     278A      4.793431   279A      4.793432   280A      4.798530  
     281A      4.798530   282A      4.805005   283A      4.810826  
     284A      4.811343   285A      4.814377   286A      4.832278  
     287A      4.832279   288A      4.835816   289A      4.882937  
     290A      4.882937   291A      4.920415   292A      4.932103  
     293A      4.957663   294A      4.957664   295A      4.967739  
     296A      4.967740   297A      4.987580   298A      5.001694  
     299A      5.001694   300A      5.019526   301A      5.093461  
     302A      5.093463   303A      5.112629   304A      5.113454  
     305A      5.122342   306A      5.122344   307A      5.144241  
     308A      5.144241   309A      5.173973   310A      5.173974  
     311A      5.201135   312A      5.219011   313A      5.219011  
     314A      5.309196   315A      5.309196   316A      5.352038  
     317A      5.428605   318A      5.467113   319A      5.467114  
     320A      5.540902   321A      5.540903   322A      5.604813  
     323A      5.604814   324A      5.636379   325A      5.644222  
     326A      5.644222   327A      5.748100   328A      5.843931  
     329A      5.911284   330A      5.998489   331A      5.998489  
     332A      6.009166   333A      6.009167   334A      6.036823  
     335A      6.126274   336A      6.126276   337A      6.135851  
     338A      6.227270   339A      6.227270   340A      6.250838  
     341A      6.367641   342A      6.460871   343A      6.460871  
     344A      6.488325   345A      6.515084   346A      6.605478  
     347A      6.605479   348A      7.169139   349A      7.169140  
     350A      7.205524   351A      7.205525   352A      7.242045  
     353A      7.252315   354A      7.402441   355A      7.402442  
     356A      7.678230   357A      7.809920   358A      7.822115  
     359A      7.822119   360A      7.891021   361A      8.028132  
     362A      8.028132   363A      8.126321   364A      8.126324  
     365A      8.489912   366A      8.528615   367A     10.906473  
     368A     11.086179   369A     11.086181   370A     11.096872  
     371A     11.096872   372A     11.718343   373A     35.503212  
     374A     35.503212   375A     35.540557   376A     43.735637  
     377A     66.747031   378A     66.924654   379A     66.924655  
     380A     67.043456   381A     67.043458   382A     67.893570  
     383A    118.948764  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74362791883499

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6399236002591806
    Two-Electron Energy =                 227.8962956814242489
    Total Energy =                       -296.7436279188349317



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -222.0428      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   230.9280      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     8.8852      Y:     0.0075      Z:     0.0130     Total:     8.8852

  Dipole Moment: [D]
     X:    22.5839      Y:     0.0191      Z:     0.0331     Total:    22.5839


*** tstop() called on g11 at Thu Nov  8 16:40:43 2018
Module time:
	user time   =      60.88 seconds =       1.01 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    6893.63 seconds =     114.89 minutes
	system time =     103.75 seconds =       1.73 minutes
	total time  =       2058 seconds =      34.30 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:40:43 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436279188349886 [Eh]
	 Singles Energy            =      -0.0000000000000267 [Eh]
	 Same-Spin Energy          =      -0.2116917965493856 [Eh]
	 Opposite-Spin Energy      =      -0.3803318549104688 [Eh]
	 Correlation Energy        =      -0.5920236514598812 [Eh]
	 Total Energy              =    -297.3356515702948855 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705639321831285 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4563982258925626 [Eh]
	 SCS Correlation Energy    =      -0.5269621580757179 [Eh]
	 SCS Total Energy          =    -297.2705900769107075 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:40:47 2018
Module time:
	user time   =      12.91 seconds =       0.22 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6906.54 seconds =     115.11 minutes
	system time =     104.19 seconds =       1.74 minutes
	total time  =       2062 seconds =      34.37 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33565157029489)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:40:47 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00583  C =      0.00583 [cm^-1]
  Rotational constants: A =   2798.52606  B =    174.65275  C =    174.65274 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2021728364E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062569039045   -2.35251e+02   2.56890e-02 
   @DF-RHF iter   1:  -230.69462375902143    4.55600e+00   1.70589e-03 
   @DF-RHF iter   2:  -230.77539433963895   -8.07706e-02   4.65820e-04 DIIS
   @DF-RHF iter   3:  -230.78123234745823   -5.83801e-03   1.65704e-04 DIIS
   @DF-RHF iter   4:  -230.78207574162678   -8.43394e-04   5.13944e-05 DIIS
   @DF-RHF iter   5:  -230.78216396084338   -8.82192e-05   1.19981e-05 DIIS
   @DF-RHF iter   6:  -230.78217351244865   -9.55161e-06   3.36482e-06 DIIS
   @DF-RHF iter   7:  -230.78217430702523   -7.94577e-07   6.13486e-07 DIIS
   @DF-RHF iter   8:  -230.78217433247954   -2.54543e-08   1.36092e-07 DIIS
   @DF-RHF iter   9:  -230.78217433334103   -8.61490e-10   5.42513e-08 DIIS
   @DF-RHF iter  10:  -230.78217433343752   -9.64917e-11   6.25444e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241699     2A    -11.241163     3A    -11.241163  
       4A    -11.240003     5A    -11.240003     6A    -11.239434  
       7A     -1.141541     8A     -1.009140     9A     -1.009139  
      10A     -0.819890    11A     -0.819890    12A     -0.702525  
      13A     -0.642907    14A     -0.614192    15A     -0.584460  
      16A     -0.584460    17A     -0.497078    18A     -0.493683  
      19A     -0.493683    20A     -0.334804    21A     -0.334803  

    Virtual:                                                              

      22A      0.049973    23A      0.052846    24A      0.052846  
      25A      0.066300    26A      0.094061    27A      0.094061  
      28A      0.096901    29A      0.106454    30A      0.106454  
      31A      0.113498    32A      0.113498    33A      0.136045  
      34A      0.155765    35A      0.191458    36A      0.191458  
      37A      0.198971    38A      0.198971    39A      0.203970  
      40A      0.203971    41A      0.205841    42A      0.212420  
      43A      0.230035    44A      0.233723    45A      0.233723  
      46A      0.243115    47A      0.245123    48A      0.245123  
      49A      0.276307    50A      0.290326    51A      0.290327  
      52A      0.291428    53A      0.291428    54A      0.296417  
      55A      0.306080    56A      0.314335    57A      0.314335  
      58A      0.323787    59A      0.323787    60A      0.339284  
      61A      0.339284    62A      0.341933    63A      0.341933  
      64A      0.358078    65A      0.385820    66A      0.388970  
      67A      0.399851    68A      0.410284    69A      0.425730  
      70A      0.425730    71A      0.433482    72A      0.433482  
      73A      0.433983    74A      0.438190    75A      0.457311  
      76A      0.457311    77A      0.470295    78A      0.476308  
      79A      0.476308    80A      0.484615    81A      0.484616  
      82A      0.504394    83A      0.507395    84A      0.507395  
      85A      0.520535    86A      0.538445    87A      0.539996  
      88A      0.565800    89A      0.565800    90A      0.566419  
      91A      0.566419    92A      0.585762    93A      0.585762  
      94A      0.606880    95A      0.606880    96A      0.607972  
      97A      0.607972    98A      0.638098    99A      0.638098  
     100A      0.651609   101A      0.660490   102A      0.666762  
     103A      0.676892   104A      0.684816   105A      0.684816  
     106A      0.694366   107A      0.694367   108A      0.696519  
     109A      0.721886   110A      0.721887   111A      0.742184  
     112A      0.742185   113A      0.751606   114A      0.755143  
     115A      0.795119   116A      0.795121   117A      0.800914  
     118A      0.807177   119A      0.807675   120A      0.823326  
     121A      0.823326   122A      0.827377   123A      0.827377  
     124A      0.845877   125A      0.845877   126A      0.861862  
     127A      0.883720   128A      0.883720   129A      0.888423  
     130A      0.906678   131A      0.906678   132A      0.910935  
     133A      0.921581   134A      0.921581   135A      0.940201  
     136A      0.965933   137A      0.988475   138A      0.988476  
     139A      1.065553   140A      1.080643   141A      1.080643  
     142A      1.082914   143A      1.100556   144A      1.100557  
     145A      1.108018   146A      1.123850   147A      1.133382  
     148A      1.133382   149A      1.174139   150A      1.196176  
     151A      1.244825   152A      1.247856   153A      1.247856  
     154A      1.272251   155A      1.280610   156A      1.380315  
     157A      1.380315   158A      1.390812   159A      1.390812  
     160A      1.416492   161A      1.416492   162A      1.435714  
     163A      1.435714   164A      1.527231   165A      1.527232  
     166A      1.529369   167A      1.564096   168A      1.620122  
     169A      1.620122   170A      1.658753   171A      1.658753  
     172A      1.668649   173A      1.668649   174A      1.704673  
     175A      1.724076   176A      1.724076   177A      1.807763  
     178A      1.807763   179A      1.809511   180A      1.865367  
     181A      1.876539   182A      1.890979   183A      1.937373  
     184A      1.937374   185A      1.970360   186A      1.970360  
     187A      1.974384   188A      1.976171   189A      1.977386  
     190A      1.988125   191A      1.988125   192A      1.995889  
     193A      1.995890   194A      2.015298   195A      2.015298  
     196A      2.027559   197A      2.044657   198A      2.044658  
     199A      2.062415   200A      2.078622   201A      2.078622  
     202A      2.098933   203A      2.174889   204A      2.174889  
     205A      2.191571   206A      2.203056   207A      2.203056  
     208A      2.218553   209A      2.316726   210A      2.316726  
     211A      2.339249   212A      2.339250   213A      2.342645  
     214A      2.360791   215A      2.360792   216A      2.394742  
     217A      2.394742   218A      2.416286   219A      2.454775  
     220A      2.515036   221A      2.629670   222A      2.677875  
     223A      2.677876   224A      2.683304   225A      2.693953  
     226A      2.693953   227A      2.810639   228A      2.810640  
     229A      2.857217   230A      2.948585   231A      3.004239  
     232A      3.006323   233A      3.006324   234A      3.054045  
     235A      3.055626   236A      3.055626   237A      3.111424  
     238A      3.111424   239A      3.172716   240A      3.172716  
     241A      3.221238   242A      3.249991   243A      3.249991  
     244A      3.343671   245A      3.368340   246A      3.368341  
     247A      3.371876   248A      3.378889   249A      3.433219  
     250A      3.433219   251A      3.450424   252A      3.450424  
     253A      3.456915   254A      3.474119   255A      3.474119  
     256A      3.499279   257A      3.499279   258A      3.504397  
     259A      3.554101   260A      3.554101   261A      3.637457  
     262A      3.637458   263A      3.690698   264A      3.696388  
     265A      3.704788   266A      3.704788   267A      3.712418  
     268A      3.732220   269A      3.732221   270A      3.753304  
     271A      3.753304   272A      3.774117   273A      3.790039  
     274A      3.820299   275A      3.820299   276A      3.844967  
     277A      3.844967   278A      3.934595   279A      3.950804  
     280A      3.956210   281A      4.007275   282A      4.007275  
     283A      4.028104   284A      4.054814   285A      4.067844  
     286A      4.071656   287A      4.071657   288A      4.112527  
     289A      4.146178   290A      4.164562   291A      4.164562  
     292A      4.179670   293A      4.179670   294A      4.183275  
     295A      4.251302   296A      4.251303   297A      4.257215  
     298A      4.328045   299A      4.328045   300A      4.344480  
     301A      4.344481   302A      4.452273   303A      4.452274  
     304A      4.532122   305A      4.534364   306A      4.546504  
     307A      4.546957   308A      4.577036   309A      4.577036  
     310A      4.596227   311A      4.596228   312A      4.596973  
     313A      4.596974   314A      4.648549   315A      4.648549  
     316A      4.700669   317A      4.700669   318A      4.706032  
     319A      4.813971   320A      4.813971   321A      4.915730  
     322A      4.943984   323A      5.031652   324A      5.031653  
     325A      5.041495   326A      5.076258   327A      5.076259  
     328A      5.134685   329A      5.134686   330A      5.140797  
     331A      5.140797   332A      5.149216   333A      5.202732  
     334A      5.239557   335A      5.321878   336A      5.321880  
     337A      5.347742   338A      5.553226   339A      5.553227  
     340A      5.574883   341A      5.574883   342A      5.710566  
     343A      5.710567   344A      5.729733   345A      5.750047  
     346A      5.877595   347A      5.974012   348A      5.974013  
     349A      6.076849   350A      6.119253   351A      6.119253  
     352A      6.217296   353A      6.494446   354A      6.494446  
     355A      6.639497   356A      7.200702   357A     10.148628  
     358A     10.148628   359A     10.195438   360A     10.200203  
     361A     10.200846   362A     10.201688   363A     10.201689  
     364A     10.204364   365A     10.204364   366A     10.205539  
     367A     12.683395   368A     12.683395   369A     12.703190  
     370A     12.703191   371A     12.710289   372A     17.017497  
     373A     24.102051   374A     24.274321   375A     24.274321  
     376A     24.380481   377A     24.380483   378A     25.183327  
     379A     84.139712   380A     84.139712   381A     84.183494  
     382A     88.195407   383A    289.002732  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78217433343752

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7037465976994781
    Two-Electron Energy =                 277.3262097562292183
    Total Energy =                       -230.7821743334375242



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0041      Y:     0.0000      Z:     0.0000     Total:     0.0041


*** tstop() called on g11 at Thu Nov  8 16:41:05 2018
Module time:
	user time   =      58.61 seconds =       0.98 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    6965.18 seconds =     116.09 minutes
	system time =     104.84 seconds =       1.75 minutes
	total time  =       2080 seconds =      34.67 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:41:05 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821743334375242 [Eh]
	 Singles Energy            =      -0.0000000000001304 [Eh]
	 Same-Spin Energy          =      -0.2501230360496993 [Eh]
	 Opposite-Spin Energy      =      -0.8156902286000463 [Eh]
	 Correlation Energy        =      -1.0658132646498759 [Eh]
	 Total Energy              =    -231.8479875980873999 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833743453498998 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9788282743200555 [Eh]
	 SCS Correlation Energy    =      -1.0622026196700856 [Eh]
	 SCS Total Energy          =    -231.8443769531075986 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:41:09 2018
Module time:
	user time   =      14.61 seconds =       0.24 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6979.80 seconds =     116.33 minutes
	system time =     105.36 seconds =       1.76 minutes
	total time  =       2084 seconds =      34.73 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84798759808740)

   ==> 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 g11
*** at Thu Nov  8 16:41:09 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.700000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00583  C =      0.00583 [cm^-1]
  Rotational constants: A =   2798.52606  B =    174.65275  C =    174.65274 [MHz]
  Nuclear repulsion =  313.572771084711974

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2021728364E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:    95.60525737712804    9.56053e+01   1.35175e-01 
   @DF-RHF iter   1:  -308.00221616546412   -4.03607e+02   5.56336e-02 
   @DF-RHF iter   2:   -89.05807643965548    2.18944e+02   8.11817e-02 DIIS
   @DF-RHF iter   3:  -482.52572060457118   -3.93468e+02   4.90060e-02 DIIS
   @DF-RHF iter   4:  -489.53513320517720   -7.00941e+00   4.08495e-02 DIIS
   @DF-RHF iter   5:  -524.35623734771684   -3.48211e+01   1.59095e-02 DIIS
   @DF-RHF iter   6:  -527.12546232800105   -2.76922e+00   4.47283e-03 DIIS
   @DF-RHF iter   7:  -527.48716964681034   -3.61707e-01   1.43290e-03 DIIS
   @DF-RHF iter   8:  -527.52025709674183   -3.30874e-02   2.14448e-04 DIIS
   @DF-RHF iter   9:  -527.52109960120515   -8.42504e-04   7.54062e-05 DIIS
   @DF-RHF iter  10:  -527.52124262715472   -1.43026e-04   2.56171e-05 DIIS
   @DF-RHF iter  11:  -527.52125820854133   -1.55814e-05   7.41390e-06 DIIS
   @DF-RHF iter  12:  -527.52126011811401   -1.90957e-06   2.30985e-06 DIIS
   @DF-RHF iter  13:  -527.52126031184366   -1.93730e-07   9.26743e-07 DIIS
   @DF-RHF iter  14:  -527.52126033711795   -2.52743e-08   1.85793e-07 DIIS
   @DF-RHF iter  15:  -527.52126033904574   -1.92779e-09   6.88686e-08 DIIS
   @DF-RHF iter  16:  -527.52126033930529   -2.59547e-10   2.56968e-08 DIIS
   @DF-RHF iter  17:  -527.52126033933780   -3.25144e-11   7.80367e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.140269     2A    -11.139733     3A    -11.139732  
       4A    -11.138573     5A    -11.138572     6A    -11.138004  
       7A     -7.462595     8A     -5.310826     9A     -5.310826  
      10A     -5.310698    11A     -2.004778    12A     -2.004778  
      13A     -2.004637    14A     -2.004637    15A     -2.004590  
      16A     -1.038736    17A     -0.906976    18A     -0.906976  
      19A     -0.718502    20A     -0.718502    21A     -0.605956  
      22A     -0.601429    23A     -0.542811    24A     -0.512399  
      25A     -0.483572    26A     -0.483571    27A     -0.393049  
      28A     -0.393049    29A     -0.392917    30A     -0.231243  
      31A     -0.231242    32A     -0.124442    33A     -0.124442  
      34A     -0.124112  

    Virtual:                                                              

      35A      0.163734    36A      0.172147    37A      0.172147  
      38A      0.187324    39A      0.190491    40A      0.190491  
      41A      0.191527    42A      0.191527    43A      0.216679  
      44A      0.216679    45A      0.219282    46A      0.254282  
      47A      0.269169    48A      0.292520    49A      0.292520  
      50A      0.301090    51A      0.322008    52A      0.322008  
      53A      0.328713    54A      0.328713    55A      0.339939  
      56A      0.345039    57A      0.345040    58A      0.372318  
      59A      0.382162    60A      0.382162    61A      0.386027  
      62A      0.386495    63A      0.396646    64A      0.396646  
      65A      0.397818    66A      0.408256    67A      0.408256  
      68A      0.419181    69A      0.419181    70A      0.429159  
      71A      0.429159    72A      0.440665    73A      0.440665  
      74A      0.473157    75A      0.479597    76A      0.498194  
      77A      0.507086    78A      0.513098    79A      0.518335  
      80A      0.519162    81A      0.519163    82A      0.523579  
      83A      0.523579    84A      0.530803    85A      0.530803  
      86A      0.533986    87A      0.561604    88A      0.561605  
      89A      0.571300    90A      0.578090    91A      0.578090  
      92A      0.606100    93A      0.606101    94A      0.606892  
      95A      0.606892    96A      0.617231    97A      0.624631  
      98A      0.640572    99A      0.658602   100A      0.658602  
     101A      0.665158   102A      0.665158   103A      0.682085  
     104A      0.682086   105A      0.698643   106A      0.702492  
     107A      0.702493   108A      0.704285   109A      0.704285  
     110A      0.727961   111A      0.727961   112A      0.735857  
     113A      0.735860   114A      0.740900   115A      0.755160  
     116A      0.763452   117A      0.767376   118A      0.767376  
     119A      0.774477   120A      0.791578   121A      0.795669  
     122A      0.800728   123A      0.800729   124A      0.884631  
     125A      0.884631   126A      0.898430   127A      0.904297  
     128A      0.905734   129A      0.923107   130A      0.923107  
     131A      0.932165   132A      0.932165   133A      0.942585  
     134A      0.942585   135A      0.955183   136A      0.967304  
     137A      0.983480   138A      0.983480   139A      0.988314  
     140A      1.004610   141A      1.004610   142A      1.013957  
     143A      1.020660   144A      1.020660   145A      1.068988  
     146A      1.070733   147A      1.088415   148A      1.088415  
     149A      1.169042   150A      1.180528   151A      1.181400  
     152A      1.181400   153A      1.197280   154A      1.197281  
     155A      1.211309   156A      1.225881   157A      1.235335  
     158A      1.235335   159A      1.281343   160A      1.321815  
     161A      1.351468   162A      1.351469   163A      1.369685  
     164A      1.380915   165A      1.388924   166A      1.395464  
     167A      1.395465   168A      1.398086   169A      1.401733  
     170A      1.402555   171A      1.402556   172A      1.483649  
     173A      1.483649   174A      1.493509   175A      1.493509  
     176A      1.516129   177A      1.516129   178A      1.533602  
     179A      1.533602   180A      1.626646   181A      1.627754  
     182A      1.627755   183A      1.662620   184A      1.712059  
     185A      1.712059   186A      1.720753   187A      1.720753  
     188A      1.748220   189A      1.760297   190A      1.760297  
     191A      1.769778   192A      1.769779   193A      1.802365  
     194A      1.823367   195A      1.823367   196A      1.907731  
     197A      1.910681   198A      1.910681   199A      1.978172  
     200A      1.992031   201A      2.031462   202A      2.031462  
     203A      2.041368   204A      2.055699   205A      2.057470  
     206A      2.057471   207A      2.058236   208A      2.058237  
     209A      2.114355   210A      2.114355   211A      2.132993  
     212A      2.150381   213A      2.150384   214A      2.179056  
     215A      2.179056   216A      2.199374   217A      2.280337  
     218A      2.280337   219A      2.292173   220A      2.303208  
     221A      2.303209   222A      2.317492   223A      2.460589  
     224A      2.460590   225A      2.495783   226A      2.495783  
     227A      2.518845   228A      2.557833   229A      2.619530  
     230A      2.729997   231A      2.780357   232A      2.780357  
     233A      2.785686   234A      2.795892   235A      2.795893  
     236A      2.912465   237A      2.912466   238A      2.958629  
     239A      3.050314   240A      3.105503   241A      3.108808  
     242A      3.108809   243A      3.156445   244A      3.157097  
     245A      3.157098   246A      3.213609   247A      3.213609  
     248A      3.273053   249A      3.273053   250A      3.321350  
     251A      3.350203   252A      3.350203   253A      3.444073  
     254A      3.470637   255A      3.470638   256A      3.474168  
     257A      3.481193   258A      3.535063   259A      3.535063  
     260A      3.551949   261A      3.551949   262A      3.557664  
     263A      3.574929   264A      3.574930   265A      3.601861  
     266A      3.601862   267A      3.605969   268A      3.656232  
     269A      3.656233   270A      3.738313   271A      3.738313  
     272A      3.751144   273A      3.752163   274A      3.753803  
     275A      3.753803   276A      3.755837   277A      3.757642  
     278A      3.757642   279A      3.793075   280A      3.798909  
     281A      3.805834   282A      3.805835   283A      3.813720  
     284A      3.834579   285A      3.834579   286A      3.855416  
     287A      3.855416   288A      3.874555   289A      3.890876  
     290A      3.921969   291A      3.921969   292A      3.945822  
     293A      3.945823   294A      4.036034   295A      4.051362  
     296A      4.058578   297A      4.108457   298A      4.108457  
     299A      4.128303   300A      4.155343   301A      4.167410  
     302A      4.172792   303A      4.172793   304A      4.214222  
     305A      4.248290   306A      4.265352   307A      4.265352  
     308A      4.279900   309A      4.279900   310A      4.325620  
     311A      4.351631   312A      4.351632   313A      4.428105  
     314A      4.428105   315A      4.443944   316A      4.443944  
     317A      4.552651   318A      4.552652   319A      4.630841  
     320A      4.635841   321A      4.645841   322A      4.645943  
     323A      4.677596   324A      4.677597   325A      4.698029  
     326A      4.698030   327A      4.698812   328A      4.698812  
     329A      4.747816   330A      4.747816   331A      4.800379  
     332A      4.800380   333A      4.805850   334A      4.914238  
     335A      4.914239   336A      4.956418   337A      5.018121  
     338A      5.044351   339A      5.131605   340A      5.131606  
     341A      5.140994   342A      5.176690   343A      5.176691  
     344A      5.236090   345A      5.236091   346A      5.242168  
     347A      5.242169   348A      5.251216   349A      5.302647  
     350A      5.340681   351A      5.422431   352A      5.422433  
     353A      5.447472   354A      5.653169   355A      5.653169  
     356A      5.674507   357A      5.674508   358A      5.810634  
     359A      5.810636   360A      5.829229   361A      5.851047  
     362A      5.977979   363A      6.074424   364A      6.074425  
     365A      6.178965   366A      6.219583   367A      6.219584  
     368A      6.318423   369A      6.595026   370A      6.595026  
     371A      6.740470   372A      7.301512   373A     24.203336  
     374A     24.375738   375A     24.375738   376A     24.481946  
     377A     24.481948   378A     25.284728   379A     35.505306  
     380A     35.505306   381A     35.542597   382A     43.737765  
     383A    118.950890  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.52126033933780

   => Energetics <=

    Nuclear Repulsion Energy =            313.5727710847119738
    One-Electron Energy =               -1462.6137138650553879
    Two-Electron Energy =                 621.5196824410055569
    Total Energy =                       -527.5212603393378004



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -222.0428      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   230.5357      Y:     0.1950      Z:     0.3378

  Dipole Moment: [e a0]
     X:     8.4929      Y:     0.0070      Z:     0.0121     Total:     8.4929

  Dipole Moment: [D]
     X:    21.5867      Y:     0.0178      Z:     0.0309     Total:    21.5867


*** tstop() called on g11 at Thu Nov  8 16:41:31 2018
Module time:
	user time   =      73.90 seconds =       1.23 minutes
	system time =       0.97 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    7053.73 seconds =     117.56 minutes
	system time =     106.33 seconds =       1.77 minutes
	total time  =       2106 seconds =      35.10 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:41:31 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5212603393378004 [Eh]
	 Singles Energy            =      -0.0000000000004555 [Eh]
	 Same-Spin Energy          =      -0.4633452904039761 [Eh]
	 Opposite-Spin Energy      =      -1.1980812289335347 [Eh]
	 Correlation Energy        =      -1.6614265193379663 [Eh]
	 Total Energy              =    -529.1826868586757655 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1544484301346587 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4376974747202416 [Eh]
	 SCS Correlation Energy    =      -1.5921459048553557 [Eh]
	 SCS Total Energy          =    -529.1134062441931292 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:41:36 2018
Module time:
	user time   =      18.42 seconds =       0.31 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7072.15 seconds =     117.87 minutes
	system time =     106.96 seconds =       1.78 minutes
	total time  =       2111 seconds =      35.18 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18268685867577)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.183639168382        0.000000000000        0.000000000000
        2     -529.182686858676        0.597583387819        0.597583387819

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.7     0.597583
Molecule: Setting geometry variable R to 5.000000
Molecule: Setting geometry variable A to 73.739795


   ===> 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 g11
*** at Thu Nov  8 16:41:37 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00559  C =      0.00559 [cm^-1]
  Rotational constants: A =   2798.52588  B =    167.66710  C =    167.66709 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2024436133E-07.
  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:   352.79461107201178    3.52795e+02   1.36121e-01 
   @DF-RHF iter   1:   -45.62298056694823   -3.98418e+02   6.75605e-02 
   @DF-RHF iter   2:  -256.85218989278985   -2.11229e+02   4.86100e-02 DIIS
   @DF-RHF iter   3:  -294.01255199785027   -3.71604e+01   1.39730e-02 DIIS
   @DF-RHF iter   4:  -296.66178161018013   -2.64923e+00   1.72271e-03 DIIS
   @DF-RHF iter   5:  -296.73913144877440   -7.73498e-02   6.46990e-04 DIIS
   @DF-RHF iter   6:  -296.74343104964879   -4.29960e-03   1.45980e-04 DIIS
   @DF-RHF iter   7:  -296.74361104386969   -1.79994e-04   5.01984e-05 DIIS
   @DF-RHF iter   8:  -296.74363753645980   -2.64926e-05   1.00744e-05 DIIS
   @DF-RHF iter   9:  -296.74363930681244   -1.77035e-06   8.97564e-07 DIIS
   @DF-RHF iter  10:  -296.74363937944179   -7.26293e-08   2.60849e-07 DIIS
   @DF-RHF iter  11:  -296.74363938448062   -5.03883e-09   3.91556e-08 DIIS
   @DF-RHF iter  12:  -296.74363938458100   -1.00385e-10   1.43151e-08 DIIS
   @DF-RHF iter  13:  -296.74363938458754   -6.53699e-12   3.18166e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464753     2A     -5.312938     3A     -5.312937  
       4A     -5.312937     5A     -2.006837     6A     -2.006836  
       7A     -2.006836     8A     -2.006834     9A     -2.006834  
      10A     -0.607797    11A     -0.126178    12A     -0.126178  
      13A     -0.126159  

    Virtual:                                                              

      14A      0.129646    15A      0.153306    16A      0.153306  
      17A      0.185845    18A      0.186517    19A      0.186518  
      20A      0.187893    21A      0.187893    22A      0.218902  
      23A      0.229377    24A      0.241633    25A      0.276947  
      26A      0.276947    27A      0.286565    28A      0.297158  
      29A      0.297158    30A      0.316194    31A      0.325856  
      32A      0.325856    33A      0.332753    34A      0.332753  
      35A      0.338752    36A      0.338752    37A      0.347144  
      38A      0.360603    39A      0.360603    40A      0.373506  
      41A      0.373507    42A      0.385983    43A      0.393061  
      44A      0.402218    45A      0.402221    46A      0.413224  
      47A      0.416406    48A      0.430108    49A      0.430108  
      50A      0.436381    51A      0.452490    52A      0.452490  
      53A      0.456190    54A      0.477916    55A      0.477916  
      56A      0.514055    57A      0.519499    58A      0.519499  
      59A      0.522328    60A      0.522329    61A      0.523662  
      62A      0.532021    63A      0.543418    64A      0.550892  
      65A      0.550893    66A      0.594157    67A      0.594158  
      68A      0.598177    69A      0.602996    70A      0.602996  
      71A      0.624249    72A      0.626234    73A      0.626234  
      74A      0.628684    75A      0.634427    76A      0.634434  
      77A      0.652022    78A      0.652022    79A      0.671282  
      80A      0.675523    81A      0.675523    82A      0.689658  
      83A      0.693978    84A      0.693978    85A      0.700576  
      86A      0.700576    87A      0.727279    88A      0.727916  
      89A      0.727916    90A      0.730241    91A      0.730251  
      92A      0.741865    93A      0.742292    94A      0.742293  
      95A      0.773119    96A      0.794267    97A      0.794267  
      98A      0.809768    99A      0.827701   100A      0.827701  
     101A      0.830721   102A      0.840540   103A      0.848333  
     104A      0.861709   105A      0.861709   106A      0.874110  
     107A      0.902292   108A      0.902294   109A      0.903254  
     110A      0.909061   111A      0.909061   112A      0.992943  
     113A      1.013031   114A      1.013031   115A      1.017827  
     116A      1.073589   117A      1.080452   118A      1.080453  
     119A      1.108722   120A      1.166465   121A      1.166465  
     122A      1.175013   123A      1.175013   124A      1.181435  
     125A      1.267808   126A      1.281958   127A      1.289204  
     128A      1.293541   129A      1.293541   130A      1.296476  
     131A      1.296476   132A      1.314017   133A      1.387087  
     134A      1.388796   135A      1.388835   136A      1.388835  
     137A      1.389099   138A      1.389103   139A      1.391005  
     140A      1.423129   141A      1.423129   142A      1.423888  
     143A      1.449344   144A      1.449345   145A      1.460809  
     146A      1.475744   147A      1.475744   148A      1.492924  
     149A      1.494458   150A      1.494458   151A      1.508265  
     152A      1.509774   153A      1.563607   154A      1.563607  
     155A      1.611704   156A      1.636557   157A      1.636557  
     158A      1.647041   159A      1.662327   160A      1.662327  
     161A      1.687541   162A      1.687541   163A      1.701564  
     164A      1.701564   165A      1.706997   166A      1.706997  
     167A      1.712157   168A      1.712157   169A      1.722371  
     170A      1.722371   171A      1.769917   172A      1.827737  
     173A      1.832399   174A      1.832400   175A      1.902097  
     176A      1.958063   177A      1.958063   178A      1.960496  
     179A      1.977359   180A      1.998651   181A      1.998652  
     182A      2.020356   183A      2.020356   184A      2.035885  
     185A      2.035886   186A      2.058179   187A      2.058179  
     188A      2.070848   189A      2.092563   190A      2.172233  
     191A      2.178403   192A      2.178403   193A      2.200950  
     194A      2.289439   195A      2.289816   196A      2.289817  
     197A      2.380737   198A      2.380738   199A      2.415416  
     200A      2.420886   201A      2.420887   202A      2.430561  
     203A      2.500135   204A      2.500135   205A      2.607769  
     206A      2.695991   207A      2.695991   208A      2.875281  
     209A      2.901216   210A      2.901217   211A      2.909333  
     212A      2.909334   213A      3.379193   214A      3.437339  
     215A      3.560784   216A      3.577784   217A      3.594838  
     218A      3.614222   219A      3.689501   220A      3.689501  
     221A      3.692652   222A      3.718596   223A      3.718597  
     224A      3.719378   225A      3.719379   226A      3.749182  
     227A      3.750012   228A      3.750985   229A      3.750985  
     230A      3.752186   231A      3.755049   232A      3.755049  
     233A      3.837275   234A      3.837276   235A      3.867901  
     236A      3.867901   237A      3.977633   238A      4.040373  
     239A      4.040374   240A      4.123300   241A      4.126846  
     242A      4.126847   243A      4.154729   244A      4.179216  
     245A      4.179217   246A      4.226784   247A      4.226784  
     248A      4.229504   249A      4.229505   250A      4.248232  
     251A      4.257879   252A      4.257879   253A      4.283061  
     254A      4.294600   255A      4.331900   256A      4.339786  
     257A      4.339787   258A      4.354725   259A      4.354725  
     260A      4.363956   261A      4.369158   262A      4.369159  
     263A      4.393146   264A      4.393547   265A      4.393550  
     266A      4.428027   267A      4.428027   268A      4.453503  
     269A      4.610657   270A      4.632428   271A      4.632429  
     272A      4.662942   273A      4.680792   274A      4.701793  
     275A      4.701793   276A      4.765607   277A      4.765607  
     278A      4.791539   279A      4.791539   280A      4.796604  
     281A      4.796604   282A      4.803879   283A      4.808877  
     284A      4.809665   285A      4.812365   286A      4.830337  
     287A      4.830337   288A      4.834032   289A      4.881129  
     290A      4.881130   291A      4.905420   292A      4.930319  
     293A      4.955255   294A      4.955256   295A      4.965736  
     296A      4.965737   297A      4.983789   298A      4.999931  
     299A      4.999931   300A      5.017969   301A      5.091550  
     302A      5.091551   303A      5.111048   304A      5.111360  
     305A      5.120206   306A      5.120208   307A      5.142328  
     308A      5.142329   309A      5.172018   310A      5.172019  
     311A      5.199314   312A      5.216295   313A      5.216295  
     314A      5.307337   315A      5.307338   316A      5.350074  
     317A      5.426651   318A      5.465102   319A      5.465102  
     320A      5.538778   321A      5.538778   322A      5.603014  
     323A      5.603015   324A      5.633803   325A      5.642140  
     326A      5.642140   327A      5.746260   328A      5.841867  
     329A      5.909466   330A      5.996529   331A      5.996530  
     332A      6.007149   333A      6.007149   334A      6.034947  
     335A      6.124396   336A      6.124398   337A      6.133778  
     338A      6.224886   339A      6.224886   340A      6.248992  
     341A      6.365082   342A      6.458529   343A      6.458530  
     344A      6.486316   345A      6.513178   346A      6.603442  
     347A      6.603442   348A      7.167161   349A      7.167161  
     350A      7.203484   351A      7.203484   352A      7.239994  
     353A      7.250407   354A      7.400364   355A      7.400365  
     356A      7.676279   357A      7.807937   358A      7.820205  
     359A      7.820209   360A      7.889022   361A      8.026100  
     362A      8.026101   363A      8.124333   364A      8.124336  
     365A      8.487896   366A      8.526660   367A     10.903990  
     368A     11.084028   369A     11.084030   370A     11.094423  
     371A     11.094424   372A     11.716302   373A     35.502556  
     374A     35.502556   375A     35.535877   376A     43.731528  
     377A     66.744362   378A     66.921788   379A     66.921788  
     380A     67.041109   381A     67.041111   382A     67.891499  
     383A    118.947675  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74363938458754

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6391705439027646
    Two-Electron Energy =                 227.8955311593152544
    Total Energy =                       -296.7436393845874818



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -226.7671      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   235.8414      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     9.0743      Y:     0.0075      Z:     0.0130     Total:     9.0743

  Dipole Moment: [D]
     X:    23.0645      Y:     0.0191      Z:     0.0331     Total:    23.0645


*** tstop() called on g11 at Thu Nov  8 16:41:55 2018
Module time:
	user time   =      61.03 seconds =       1.02 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    7133.83 seconds =     118.90 minutes
	system time =     107.48 seconds =       1.79 minutes
	total time  =       2130 seconds =      35.50 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:41:55 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436393845875386 [Eh]
	 Singles Energy            =      -0.0000000000000313 [Eh]
	 Same-Spin Energy          =      -0.2116649880185614 [Eh]
	 Opposite-Spin Energy      =      -0.3802564776619129 [Eh]
	 Correlation Energy        =      -0.5919214656805056 [Eh]
	 Total Energy              =    -297.3355608502680525 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705549960061871 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4563077731942954 [Eh]
	 SCS Correlation Energy    =      -0.5268627692005139 [Eh]
	 SCS Total Energy          =    -297.2705021537880725 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:41:59 2018
Module time:
	user time   =      12.84 seconds =       0.21 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7146.67 seconds =     119.11 minutes
	system time =     107.94 seconds =       1.80 minutes
	total time  =       2134 seconds =      35.57 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33556085026805)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:41:59 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00559  C =      0.00559 [cm^-1]
  Rotational constants: A =   2798.52588  B =    167.66710  C =    167.66709 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2024436133E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062576527475   -2.35251e+02   2.56890e-02 
   @DF-RHF iter   1:  -230.69467541520225    4.55595e+00   1.71461e-03 
   @DF-RHF iter   2:  -230.77540221096353   -8.07268e-02   4.65414e-04 DIIS
   @DF-RHF iter   3:  -230.78123264060903   -5.83043e-03   1.65462e-04 DIIS
   @DF-RHF iter   4:  -230.78207334015895   -8.40700e-04   5.13610e-05 DIIS
   @DF-RHF iter   5:  -230.78216137442857   -8.80343e-05   1.19900e-05 DIIS
   @DF-RHF iter   6:  -230.78217090844441   -9.53402e-06   3.36467e-06 DIIS
   @DF-RHF iter   7:  -230.78217170302233   -7.94578e-07   6.13365e-07 DIIS
   @DF-RHF iter   8:  -230.78217172846377   -2.54414e-08   1.35961e-07 DIIS
   @DF-RHF iter   9:  -230.78217172932347   -8.59700e-10   5.41468e-08 DIIS
   @DF-RHF iter  10:  -230.78217172941959   -9.61222e-11   6.19146e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241692     2A    -11.241156     3A    -11.241156  
       4A    -11.239996     5A    -11.239996     6A    -11.239427  
       7A     -1.141535     8A     -1.009133     9A     -1.009133  
      10A     -0.819884    11A     -0.819884    12A     -0.702519  
      13A     -0.642901    14A     -0.614185    15A     -0.584454  
      16A     -0.584453    17A     -0.497074    18A     -0.493677  
      19A     -0.493677    20A     -0.334800    21A     -0.334799  

    Virtual:                                                              

      22A      0.050516    23A      0.052724    24A      0.052724  
      25A      0.065700    26A      0.093791    27A      0.093791  
      28A      0.095971    29A      0.106449    30A      0.106449  
      31A      0.113581    32A      0.113581    33A      0.136046  
      34A      0.155668    35A      0.191000    36A      0.191000  
      37A      0.198984    38A      0.198984    39A      0.203357  
      40A      0.203357    41A      0.204356    42A      0.212424  
      43A      0.230870    44A      0.233220    45A      0.233220  
      46A      0.241851    47A      0.245114    48A      0.245114  
      49A      0.276310    50A      0.287483    51A      0.287484  
      52A      0.291421    53A      0.291422    54A      0.296419  
      55A      0.306002    56A      0.313355    57A      0.313355  
      58A      0.323274    59A      0.323274    60A      0.339185  
      61A      0.339185    62A      0.341395    63A      0.341395  
      64A      0.354426    65A      0.384511    66A      0.388972  
      67A      0.399855    68A      0.410287    69A      0.425900  
      70A      0.425900    71A      0.433042    72A      0.433042  
      73A      0.433986    74A      0.438193    75A      0.456178  
      76A      0.456178    77A      0.469612    78A      0.475351  
      79A      0.475352    80A      0.484632    81A      0.484633  
      82A      0.500444    83A      0.507479    84A      0.507479  
      85A      0.520540    86A      0.536448    87A      0.539998  
      88A      0.565621    89A      0.565621    90A      0.566388  
      91A      0.566388    92A      0.585489    93A      0.585489  
      94A      0.607163    95A      0.607164    96A      0.607391  
      97A      0.607391    98A      0.638214    99A      0.638214  
     100A      0.651621   101A      0.660118   102A      0.664760  
     103A      0.676894   104A      0.685553   105A      0.685553  
     106A      0.693405   107A      0.693406   108A      0.696522  
     109A      0.720677   110A      0.720678   111A      0.740190  
     112A      0.740191   113A      0.749505   114A      0.755291  
     115A      0.790466   116A      0.790467   117A      0.800918  
     118A      0.807181   119A      0.807682   120A      0.822909  
     121A      0.822909   122A      0.826698   123A      0.826698  
     124A      0.845818   125A      0.845818   126A      0.861658  
     127A      0.883716   128A      0.883717   129A      0.888429  
     130A      0.906645   131A      0.906645   132A      0.910954  
     133A      0.921105   134A      0.921106   135A      0.934532  
     136A      0.965939   137A      0.988449   138A      0.988449  
     139A      1.065660   140A      1.080148   141A      1.080148  
     142A      1.082920   143A      1.097922   144A      1.097922  
     145A      1.108023   146A      1.123853   147A      1.133158  
     148A      1.133158   149A      1.175711   150A      1.188445  
     151A      1.242121   152A      1.247838   153A      1.247838  
     154A      1.272260   155A      1.280618   156A      1.379878  
     157A      1.379878   158A      1.390754   159A      1.390754  
     160A      1.416495   161A      1.416496   162A      1.435672  
     163A      1.435672   164A      1.526221   165A      1.526221  
     166A      1.529273   167A      1.564102   168A      1.620064  
     169A      1.620064   170A      1.658753   171A      1.658753  
     172A      1.668166   173A      1.668166   174A      1.704678  
     175A      1.724060   176A      1.724060   177A      1.807521  
     178A      1.807521   179A      1.809565   180A      1.859122  
     181A      1.876545   182A      1.890985   183A      1.938363  
     184A      1.938364   185A      1.968707   186A      1.968707  
     187A      1.973657   188A      1.975846   189A      1.976758  
     190A      1.987239   191A      1.987239   192A      1.993026  
     193A      1.993026   194A      2.014539   195A      2.014539  
     196A      2.023747   197A      2.042844   198A      2.042845  
     199A      2.055396   200A      2.078316   201A      2.078317  
     202A      2.098358   203A      2.174916   204A      2.174916  
     205A      2.191586   206A      2.202970   207A      2.202970  
     208A      2.218558   209A      2.315335   210A      2.315335  
     211A      2.335113   212A      2.335114   213A      2.342126  
     214A      2.360701   215A      2.360702   216A      2.394602  
     217A      2.394603   218A      2.415640   219A      2.454781  
     220A      2.515035   221A      2.629675   222A      2.677880  
     223A      2.677881   224A      2.683309   225A      2.693961  
     226A      2.693962   227A      2.810755   228A      2.810756  
     229A      2.856721   230A      2.948592   231A      3.003538  
     232A      3.006311   233A      3.006311   234A      3.052808  
     235A      3.054938   236A      3.054938   237A      3.111336  
     238A      3.111336   239A      3.172326   240A      3.172326  
     241A      3.220852   242A      3.249960   243A      3.249960  
     244A      3.343678   245A      3.367233   246A      3.367233  
     247A      3.370620   248A      3.378199   249A      3.432962  
     250A      3.432963   251A      3.450389   252A      3.450389  
     253A      3.456914   254A      3.474063   255A      3.474063  
     256A      3.499218   257A      3.499218   258A      3.504403  
     259A      3.554063   260A      3.554064   261A      3.637424  
     262A      3.637424   263A      3.690704   264A      3.696398  
     265A      3.704848   266A      3.704848   267A      3.712425  
     268A      3.732138   269A      3.732139   270A      3.753049  
     271A      3.753049   272A      3.774124   273A      3.790051  
     274A      3.820283   275A      3.820283   276A      3.844927  
     277A      3.844928   278A      3.934603   279A      3.950810  
     280A      3.956198   281A      4.007246   282A      4.007246  
     283A      4.028111   284A      4.054820   285A      4.067864  
     286A      4.071623   287A      4.071624   288A      4.112535  
     289A      4.146185   290A      4.164445   291A      4.164446  
     292A      4.179644   293A      4.179644   294A      4.181427  
     295A      4.251271   296A      4.251272   297A      4.253076  
     298A      4.328016   299A      4.328016   300A      4.343335  
     301A      4.343335   302A      4.452230   303A      4.452231  
     304A      4.532128   305A      4.533724   306A      4.546510  
     307A      4.546963   308A      4.576961   309A      4.576961  
     310A      4.596153   311A      4.596154   312A      4.596923  
     313A      4.596923   314A      4.648383   315A      4.648384  
     316A      4.700591   317A      4.700592   318A      4.706023  
     319A      4.813891   320A      4.813892   321A      4.915737  
     322A      4.943734   323A      5.031136   324A      5.031137  
     325A      5.041499   326A      5.076192   327A      5.076193  
     328A      5.134675   329A      5.134676   330A      5.140797  
     331A      5.140797   332A      5.149222   333A      5.202739  
     334A      5.238671   335A      5.321867   336A      5.321869  
     337A      5.347748   338A      5.553104   339A      5.553105  
     340A      5.574844   341A      5.574845   342A      5.710295  
     343A      5.710296   344A      5.729349   345A      5.750055  
     346A      5.877586   347A      5.973940   348A      5.973940  
     349A      6.076856   350A      6.119220   351A      6.119220  
     352A      6.217297   353A      6.494450   354A      6.494451  
     355A      6.639502   356A      7.200708   357A     10.147449  
     358A     10.147449   359A     10.190813   360A     10.199861  
     361A     10.200341   362A     10.201046   363A     10.201046  
     364A     10.203017   365A     10.203303   366A     10.203303  
     367A     12.682300   368A     12.682300   369A     12.699756  
     370A     12.699756   371A     12.708729   372A     17.013040  
     373A     24.101475   374A     24.273592   375A     24.273592  
     376A     24.380238   377A     24.380240   378A     25.183326  
     379A     84.138632   380A     84.138633   381A     84.177665  
     382A     88.190107   383A    288.998763  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78217172941959

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7040078576040969
    Two-Electron Energy =                 277.3264736201517735
    Total Energy =                       -230.7821717294195878



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0041      Y:     0.0000      Z:     0.0000     Total:     0.0041


*** tstop() called on g11 at Thu Nov  8 16:42:16 2018
Module time:
	user time   =      58.49 seconds =       0.97 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =         17 seconds =       0.28 minutes
Total time:
	user time   =    7205.19 seconds =     120.09 minutes
	system time =     108.56 seconds =       1.81 minutes
	total time  =       2151 seconds =      35.85 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:42:16 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821717294195878 [Eh]
	 Singles Energy            =      -0.0000000000001333 [Eh]
	 Same-Spin Energy          =      -0.2501199114936314 [Eh]
	 Opposite-Spin Energy      =      -0.8156781594539519 [Eh]
	 Correlation Energy        =      -1.0657980709477166 [Eh]
	 Total Energy              =    -231.8479698003673093 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833733038312105 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9788137913447423 [Eh]
	 SCS Correlation Energy    =      -1.0621870951760861 [Eh]
	 SCS Total Energy          =    -231.8443588245956732 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:42:21 2018
Module time:
	user time   =      14.71 seconds =       0.25 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7219.90 seconds =     120.33 minutes
	system time =     109.11 seconds =       1.82 minutes
	total time  =       2156 seconds =      35.93 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84796980036731)

   ==> 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 g11
*** at Thu Nov  8 16:42:21 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.800000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00559  C =      0.00559 [cm^-1]
  Rotational constants: A =   2798.52588  B =    167.66710  C =    167.66709 [MHz]
  Nuclear repulsion =  311.468605173165599

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2024436133E-07.
  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:    95.62935341418519    9.56294e+01   1.35049e-01 
   @DF-RHF iter   1:  -307.79384432358478   -4.03423e+02   5.55841e-02 
   @DF-RHF iter   2:   -87.31484569506210    2.20479e+02   8.11370e-02 DIIS
   @DF-RHF iter   3:  -464.90044304677468   -3.77586e+02   5.75764e-02 DIIS
   @DF-RHF iter   4:  -478.17941936524301   -1.32790e+01   5.01586e-02 DIIS
   @DF-RHF iter   5:  -500.33190864486807   -2.21525e+01   2.71123e-02 DIIS
   @DF-RHF iter   6:  -463.87602153321643    3.64559e+01   3.41388e-02 DIIS
   @DF-RHF iter   7:  -526.29806067513084   -6.24220e+01   9.68153e-03 DIIS
   @DF-RHF iter   8:  -527.38167271871430   -1.08361e+00   2.40249e-03 DIIS
   @DF-RHF iter   9:  -527.49186629497615   -1.10194e-01   1.19470e-03 DIIS
   @DF-RHF iter  10:  -527.51890623808833   -2.70399e-02   2.62413e-04 DIIS
   @DF-RHF iter  11:  -527.52126161654371   -2.35538e-03   9.24168e-05 DIIS
   @DF-RHF iter  12:  -527.52150156598702   -2.39949e-04   2.86818e-05 DIIS
   @DF-RHF iter  13:  -527.52152011886687   -1.85529e-05   9.65909e-06 DIIS
   @DF-RHF iter  14:  -527.52152283949158   -2.72062e-06   1.93916e-06 DIIS
   @DF-RHF iter  15:  -527.52152307436768   -2.34876e-07   8.12308e-07 DIIS
   @DF-RHF iter  16:  -527.52152311356485   -3.91972e-08   2.77804e-07 DIIS
   @DF-RHF iter  17:  -527.52152312015028   -6.58542e-09   1.22310e-07 DIIS
   @DF-RHF iter  18:  -527.52152312188707   -1.73679e-09   6.45041e-08 DIIS
   @DF-RHF iter  19:  -527.52152312235501   -4.67935e-10   2.52684e-08 DIIS
   @DF-RHF iter  20:  -527.52152312242629   -7.12816e-11   9.07478e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.141923     2A    -11.141387     3A    -11.141387  
       4A    -11.140227     5A    -11.140227     6A    -11.139658  
       7A     -7.462739     8A     -5.310966     9A     -5.310966  
      10A     -5.310849    11A     -2.004912    12A     -2.004912  
      13A     -2.004784    14A     -2.004784    15A     -2.004742  
      16A     -1.040455    17A     -0.908663    18A     -0.908663  
      19A     -0.720151    20A     -0.720151    21A     -0.606031  
      22A     -0.603066    23A     -0.544400    24A     -0.514067  
      25A     -0.485201    26A     -0.485201    27A     -0.394677  
      28A     -0.394665    29A     -0.394665    30A     -0.232975  
      31A     -0.232975    32A     -0.124525    33A     -0.124525  
      34A     -0.124200  

    Virtual:                                                              

      35A      0.162716    36A      0.171426    37A      0.171426  
      38A      0.187878    39A      0.190293    40A      0.190293  
      41A      0.190668    42A      0.190668    43A      0.215086  
      44A      0.215086    45A      0.218439    46A      0.254469  
      47A      0.267595    48A      0.292209    49A      0.292209  
      50A      0.299964    51A      0.319887    52A      0.319887  
      53A      0.327718    54A      0.327719    55A      0.336802  
      56A      0.344636    57A      0.344636    58A      0.370985  
      59A      0.381272    60A      0.381272    61A      0.383696  
      62A      0.385035    63A      0.394683    64A      0.394683  
      65A      0.396606    66A      0.406505    67A      0.406506  
      68A      0.417349    69A      0.417349    70A      0.427874  
      71A      0.427874    72A      0.438521    73A      0.438521  
      74A      0.472317    75A      0.478439    76A      0.496780  
      77A      0.505665    78A      0.511477    79A      0.517367  
      80A      0.519423    81A      0.519423    82A      0.522568  
      83A      0.522568    84A      0.528910    85A      0.528910  
      86A      0.532581    87A      0.558966    88A      0.558966  
      89A      0.569722    90A      0.576760    91A      0.576760  
      92A      0.601892    93A      0.601893    94A      0.605621  
      95A      0.605621    96A      0.616015    97A      0.622221  
      98A      0.639069    99A      0.658322   100A      0.658322  
     101A      0.663933   102A      0.663933   103A      0.680783  
     104A      0.680783   105A      0.686027   106A      0.702455  
     107A      0.702455   108A      0.704075   109A      0.704075  
     110A      0.727425   111A      0.727425   112A      0.733060  
     113A      0.733062   114A      0.742051   115A      0.753873  
     116A      0.762403   117A      0.764030   118A      0.764030  
     119A      0.773474   120A      0.790962   121A      0.794298  
     122A      0.796347   123A      0.796349   124A      0.881354  
     125A      0.881354   126A      0.897008   127A      0.902907  
     128A      0.904251   129A      0.921245   130A      0.921245  
     131A      0.930116   132A      0.930116   133A      0.941064  
     134A      0.941064   135A      0.955531   136A      0.962114  
     137A      0.981913   138A      0.981913   139A      0.986808  
     140A      1.003123   141A      1.003123   142A      1.012432  
     143A      1.018763   144A      1.018763   145A      1.063499  
     146A      1.067286   147A      1.086736   148A      1.086736  
     149A      1.166456   150A      1.179058   151A      1.179312  
     152A      1.179312   153A      1.194333   154A      1.194334  
     155A      1.209600   156A      1.224238   157A      1.233509  
     158A      1.233509   159A      1.279149   160A      1.318912  
     161A      1.349904   162A      1.349904   163A      1.368263  
     164A      1.380074   165A      1.388816   166A      1.394090  
     167A      1.394091   168A      1.396314   169A      1.398427  
     170A      1.400175   171A      1.400175   172A      1.481037  
     173A      1.481037   174A      1.492071   175A      1.492071  
     176A      1.514573   177A      1.514573   178A      1.532074  
     179A      1.532074   180A      1.625156   181A      1.625252  
     182A      1.625255   183A      1.661105   184A      1.710416  
     185A      1.710416   186A      1.719136   187A      1.719136  
     188A      1.741135   189A      1.758642   190A      1.758642  
     191A      1.767507   192A      1.767508   193A      1.800905  
     194A      1.821797   195A      1.821797   196A      1.906227  
     197A      1.908567   198A      1.908567   199A      1.976519  
     200A      1.990408   201A      2.027229   202A      2.031046  
     203A      2.031046   204A      2.055545   205A      2.055545  
     206A      2.056433   207A      2.056434   208A      2.058475  
     209A      2.112274   210A      2.112274   211A      2.129637  
     212A      2.145110   213A      2.145112   214A      2.177230  
     215A      2.177230   216A      2.197638   217A      2.278287  
     218A      2.278287   219A      2.290572   220A      2.301505  
     221A      2.301505   222A      2.315953   223A      2.458918  
     224A      2.458918   225A      2.494023   226A      2.494023  
     227A      2.516869   228A      2.556113   229A      2.617744  
     230A      2.728395   231A      2.778656   232A      2.778657  
     233A      2.783990   234A      2.794212   235A      2.794212  
     236A      2.910886   237A      2.910886   238A      2.956518  
     239A      3.048647   240A      3.103202   241A      3.107099  
     242A      3.107099   243A      3.153634   244A      3.154827  
     245A      3.154828   246A      3.211825   247A      3.211825  
     248A      3.271108   249A      3.271108   250A      3.319387  
     251A      3.348564   252A      3.348564   253A      3.442465  
     254A      3.467868   255A      3.467869   256A      3.471358  
     257A      3.478858   258A      3.533140   259A      3.533140  
     260A      3.550191   261A      3.550191   262A      3.556057  
     263A      3.573271   264A      3.573271   265A      3.600110  
     266A      3.600111   267A      3.604315   268A      3.654495  
     269A      3.654495   270A      3.736650   271A      3.736650  
     272A      3.751017   273A      3.751764   274A      3.753150  
     275A      3.753150   276A      3.754618   277A      3.756334  
     278A      3.756334   279A      3.791381   280A      3.797216  
     281A      3.804301   282A      3.804301   283A      3.812077  
     284A      3.832847   285A      3.832847   286A      3.853423  
     287A      3.853423   288A      3.872951   289A      3.889215  
     290A      3.920292   291A      3.920292   292A      3.944144  
     293A      3.944145   294A      4.034382   295A      4.049755  
     296A      4.056860   297A      4.106774   298A      4.106774  
     299A      4.126707   300A      4.153737   301A      4.165846  
     302A      4.171114   303A      4.171114   304A      4.212557  
     305A      4.246605   306A      4.263608   307A      4.263608  
     308A      4.278275   309A      4.278275   310A      4.322372  
     311A      4.349988   312A      4.349989   313A      4.426478  
     314A      4.426478   315A      4.441216   316A      4.441217  
     317A      4.550997   318A      4.550998   319A      4.629312  
     320A      4.633713   321A      4.644284   322A      4.644396  
     323A      4.675902   324A      4.675903   325A      4.696281  
     326A      4.696282   327A      4.697087   328A      4.697087  
     329A      4.746091   330A      4.746091   331A      4.798725  
     332A      4.798726   333A      4.804246   334A      4.912551  
     335A      4.912551   336A      4.951549   337A      5.016428  
     338A      5.042598   339A      5.129494   340A      5.129495  
     341A      5.139434   342A      5.175013   343A      5.175014  
     344A      5.234418   345A      5.234419   346A      5.240506  
     347A      5.240507   348A      5.249538   349A      5.301060  
     350A      5.337853   351A      5.420801   352A      5.420803  
     353A      5.445894   354A      5.651454   355A      5.651455  
     356A      5.672887   357A      5.672888   358A      5.808755  
     359A      5.808757   360A      5.827281   361A      5.849416  
     362A      5.976353   363A      6.072737   364A      6.072737  
     365A      6.177282   366A      6.217938   367A      6.217938  
     368A      6.316775   369A      6.593407   370A      6.593407  
     371A      6.738836   372A      7.299885   373A     24.201118  
     374A     24.373351   375A     24.373351   376A     24.480039  
     377A     24.480041   378A     25.283064   379A     35.504543  
     380A     35.504543   381A     35.537817   382A     43.733531  
     383A    118.949689  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.52152312242629

   => Energetics <=

    Nuclear Repulsion Energy =            311.4686051731655994
    One-Electron Energy =               -1458.3328198307126513
    Two-Electron Energy =                 619.3426915351208208
    Total Energy =                       -527.5215231224262880



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -226.7671      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   235.4580      Y:     0.1950      Z:     0.3378

  Dipole Moment: [e a0]
     X:     8.6909      Y:     0.0070      Z:     0.0122     Total:     8.6909

  Dipole Moment: [D]
     X:    22.0900      Y:     0.0179      Z:     0.0310     Total:    22.0901


*** tstop() called on g11 at Thu Nov  8 16:42:49 2018
Module time:
	user time   =      79.74 seconds =       1.33 minutes
	system time =       0.99 seconds =       0.02 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    7299.67 seconds =     121.66 minutes
	system time =     110.10 seconds =       1.83 minutes
	total time  =       2184 seconds =      36.40 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:42:49 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5215231224262880 [Eh]
	 Singles Energy            =      -0.0000000000015466 [Eh]
	 Same-Spin Energy          =      -0.4631509111924116 [Eh]
	 Opposite-Spin Energy      =      -1.1978018765106799 [Eh]
	 Correlation Energy        =      -1.6609527877046382 [Eh]
	 Total Energy              =    -529.1824759101309610 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1543836370641372 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4373622518128160 [Eh]
	 SCS Correlation Energy    =      -1.5917458888784997 [Eh]
	 SCS Total Energy          =    -529.1132690113047374 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:42:54 2018
Module time:
	user time   =      18.40 seconds =       0.31 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7318.08 seconds =     121.97 minutes
	system time =     110.77 seconds =       1.85 minutes
	total time  =       2189 seconds =      36.48 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18247591013096)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.183530650635        0.000000000000        0.000000000000
        2     -529.182475910131        0.661859686546        0.661859686546

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.8     0.661860
Molecule: Setting geometry variable R to 5.096077
Molecule: Setting geometry variable A to 74.054604


   ===> 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 g11
*** at Thu Nov  8 16:42:55 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00537  C =      0.00537 [cm^-1]
  Rotational constants: A =   2798.52572  B =    161.08835  C =    161.08834 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2026351011E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   352.76911320131137    3.52769e+02   1.35991e-01 
   @DF-RHF iter   1:   -44.54866667444620   -3.97318e+02   6.66714e-02 
   @DF-RHF iter   2:  -256.86858985368576   -2.12320e+02   4.86470e-02 DIIS
   @DF-RHF iter   3:  -293.80598667601521   -3.69374e+01   1.45688e-02 DIIS
   @DF-RHF iter   4:  -296.64108369501128   -2.83510e+00   1.92299e-03 DIIS
   @DF-RHF iter   5:  -296.73880382816270   -9.77201e-02   6.76659e-04 DIIS
   @DF-RHF iter   6:  -296.74343735327852   -4.63353e-03   1.50484e-04 DIIS
   @DF-RHF iter   7:  -296.74362486487740   -1.87512e-04   5.06753e-05 DIIS
   @DF-RHF iter   8:  -296.74365042681694   -2.55619e-05   1.02873e-05 DIIS
   @DF-RHF iter   9:  -296.74365214835126   -1.72153e-06   8.72213e-07 DIIS
   @DF-RHF iter  10:  -296.74365221211326   -6.37620e-08   2.72594e-07 DIIS
   @DF-RHF iter  11:  -296.74365221748030   -5.36704e-09   3.40107e-08 DIIS
   @DF-RHF iter  12:  -296.74365221756625   -8.59472e-11   9.97533e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464790     2A     -5.312975     3A     -5.312974  
       4A     -5.312974     5A     -2.006875     6A     -2.006873  
       7A     -2.006873     8A     -2.006871     9A     -2.006871  
      10A     -0.607825    11A     -0.126203    12A     -0.126203  
      13A     -0.126185  

    Virtual:                                                              

      14A      0.128485    15A      0.152369    16A      0.152369  
      17A      0.185608    18A      0.185608    19A      0.185911  
      20A      0.187746    21A      0.187746    22A      0.218047  
      23A      0.229217    24A      0.240488    25A      0.276634  
      26A      0.276634    27A      0.284921    28A      0.295769  
      29A      0.295770    30A      0.315069    31A      0.323647  
      32A      0.323647    33A      0.332232    34A      0.332232  
      35A      0.338426    36A      0.338426    37A      0.343846  
      38A      0.359538    39A      0.359538    40A      0.371544  
      41A      0.371544    42A      0.384984    43A      0.390460  
      44A      0.399431    45A      0.399433    46A      0.412002  
      47A      0.415345    48A      0.427534    49A      0.427534  
      50A      0.434307    51A      0.451290    52A      0.451290  
      53A      0.454857    54A      0.477084    55A      0.477084  
      56A      0.512940    57A      0.517863    58A      0.517863  
      59A      0.520782    60A      0.520784    61A      0.521414  
      62A      0.531073    63A      0.541568    64A      0.548636  
      65A      0.548636    66A      0.593284    67A      0.593284  
      68A      0.596949    69A      0.601607    70A      0.601607  
      71A      0.621657    72A      0.623764    73A      0.624990  
      74A      0.624990    75A      0.632340    76A      0.632345  
      77A      0.650757    78A      0.650757    79A      0.670011  
      80A      0.675193    81A      0.675193    82A      0.688350  
      83A      0.692401    84A      0.692401    85A      0.699560  
      86A      0.699560    87A      0.725679    88A      0.727560  
      89A      0.727572    90A      0.728511    91A      0.728511  
      92A      0.741187    93A      0.741187    94A      0.741237  
      95A      0.772217    96A      0.787177    97A      0.787177  
      98A      0.808244    99A      0.825163   100A      0.825163  
     101A      0.828113   102A      0.838917   103A      0.847031  
     104A      0.859904   105A      0.859904   106A      0.872337  
     107A      0.899910   108A      0.899911   109A      0.902687  
     110A      0.907034   111A      0.907034   112A      0.986824  
     113A      1.011311   114A      1.011311   115A      1.013628  
     116A      1.072231   117A      1.077843   118A      1.077843  
     119A      1.100593   120A      1.164642   121A      1.164643  
     122A      1.172328   123A      1.172329   124A      1.179736  
     125A      1.265960   126A      1.280286   127A      1.285187  
     128A      1.291860   129A      1.291860   130A      1.294616  
     131A      1.294617   132A      1.312131   133A      1.387069  
     134A      1.388193   135A      1.388198   136A      1.388289  
     137A      1.388389   138A      1.388389   139A      1.390552  
     140A      1.421164   141A      1.421164   142A      1.421929  
     143A      1.445071   144A      1.445071   145A      1.454761  
     146A      1.473683   147A      1.473683   148A      1.491271  
     149A      1.492345   150A      1.492345   151A      1.506520  
     152A      1.507485   153A      1.561756   154A      1.561756  
     155A      1.609989   156A      1.635078   157A      1.635078  
     158A      1.645179   159A      1.660173   160A      1.660174  
     161A      1.685881   162A      1.685881   163A      1.699853  
     164A      1.699853   165A      1.705372   166A      1.705372  
     167A      1.710513   168A      1.710513   169A      1.720220  
     170A      1.720220   171A      1.764262   172A      1.826204  
     173A      1.830825   174A      1.830825   175A      1.898534  
     176A      1.955541   177A      1.955542   178A      1.958865  
     179A      1.974960   180A      1.996883   181A      1.996883  
     182A      2.018707   183A      2.018707   184A      2.034660  
     185A      2.034660   186A      2.054338   187A      2.054339  
     188A      2.069605   189A      2.090736   190A      2.170577  
     191A      2.175222   192A      2.175223   193A      2.199177  
     194A      2.287447   195A      2.287448   196A      2.287684  
     197A      2.378794   198A      2.378794   199A      2.413664  
     200A      2.418943   201A      2.418943   202A      2.428276  
     203A      2.498219   204A      2.498219   205A      2.605629  
     206A      2.694143   207A      2.694143   208A      2.873584  
     209A      2.899328   210A      2.899328   211A      2.907419  
     212A      2.907420   213A      3.377359   214A      3.435387  
     215A      3.558859   216A      3.575856   217A      3.592838  
     218A      3.609775   219A      3.687339   220A      3.687339  
     221A      3.690208   222A      3.716527   223A      3.716528  
     224A      3.717513   225A      3.717514   226A      3.749143  
     227A      3.749760   228A      3.750542   229A      3.750542  
     230A      3.751383   231A      3.753795   232A      3.753795  
     233A      3.835336   234A      3.835336   235A      3.865906  
     236A      3.865906   237A      3.975675   238A      4.038572  
     239A      4.038572   240A      4.121146   241A      4.124888  
     242A      4.124888   243A      4.153019   244A      4.176637  
     245A      4.176638   246A      4.224968   247A      4.224968  
     248A      4.227728   249A      4.227728   250A      4.246462  
     251A      4.256035   252A      4.256035   253A      4.279635  
     254A      4.292843   255A      4.329360   256A      4.337908  
     257A      4.337908   258A      4.352768   259A      4.352768  
     260A      4.362127   261A      4.366984   262A      4.366985  
     263A      4.391325   264A      4.391329   265A      4.391520  
     266A      4.426243   267A      4.426243   268A      4.451048  
     269A      4.608982   270A      4.630683   271A      4.630684  
     272A      4.661137   273A      4.678980   274A      4.699994  
     275A      4.699995   276A      4.763321   277A      4.763321  
     278A      4.789705   279A      4.789706   280A      4.794732  
     281A      4.794732   282A      4.802846   283A      4.806993  
     284A      4.808036   285A      4.810422   286A      4.828482  
     287A      4.828483   288A      4.832303   289A      4.879378  
     290A      4.879378   291A      4.892137   292A      4.928590  
     293A      4.952967   294A      4.952968   295A      4.963842  
     296A      4.963843   297A      4.979395   298A      4.998221  
     299A      4.998221   300A      5.016453   301A      5.089699  
     302A      5.089700   303A      5.109342   304A      5.109510  
     305A      5.118151   306A      5.118152   307A      5.140493  
     308A      5.140493   309A      5.170133   310A      5.170134  
     311A      5.197551   312A      5.213783   313A      5.213784  
     314A      5.305541   315A      5.305541   316A      5.348179  
     317A      5.424763   318A      5.463160   319A      5.463160  
     320A      5.536743   321A      5.536743   322A      5.601271  
     323A      5.601273   324A      5.631328   325A      5.640122  
     326A      5.640122   327A      5.744478   328A      5.839874  
     329A      5.907705   330A      5.994637   331A      5.994638  
     332A      6.005207   333A      6.005208   334A      6.033132  
     335A      6.122580   336A      6.122582   337A      6.131778  
     338A      6.222597   339A      6.222597   340A      6.247206  
     341A      6.362600   342A      6.456278   343A      6.456279  
     344A      6.484378   345A      6.511335   346A      6.601486  
     347A      6.601487   348A      7.165251   349A      7.165252  
     350A      7.201542   351A      7.201543   352A      7.238016  
     353A      7.248562   354A      7.398394   355A      7.398395  
     356A      7.674394   357A      7.806025   358A      7.818368  
     359A      7.818372   360A      7.887093   361A      8.024140  
     362A      8.024141   363A      8.122413   364A      8.122416  
     365A      8.485955   366A      8.524769   367A     10.901501  
     368A     11.081965   369A     11.081967   370A     11.092111  
     371A     11.092112   372A     11.714334   373A     35.501983  
     374A     35.501983   375A     35.531464   376A     43.727709  
     377A     66.741653   378A     66.919093   379A     66.919094  
     380A     67.038871   381A     67.038873   382A     67.889504  
     383A    118.946658  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74365221756625

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6383138313425434
    Two-Electron Energy =                 227.8946616137762646
    Total Energy =                       -296.7436522175662503



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -231.4915      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   240.7548      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     9.2634      Y:     0.0075      Z:     0.0130     Total:     9.2634

  Dipole Moment: [D]
     X:    23.5451      Y:     0.0191      Z:     0.0331     Total:    23.5452


*** tstop() called on g11 at Thu Nov  8 16:43:13 2018
Module time:
	user time   =      59.61 seconds =       0.99 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    7378.40 seconds =     122.97 minutes
	system time =     111.24 seconds =       1.85 minutes
	total time  =       2208 seconds =      36.80 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:43:13 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436522175662503 [Eh]
	 Singles Energy            =      -0.0000000000002614 [Eh]
	 Same-Spin Energy          =      -0.2116412963253730 [Eh]
	 Opposite-Spin Energy      =      -0.3801904990036064 [Eh]
	 Correlation Energy        =      -0.5918317953292407 [Eh]
	 Total Energy              =    -297.3354840128955061 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705470987751243 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4562285988043276 [Eh]
	 SCS Correlation Energy    =      -0.5267756975797133 [Eh]
	 SCS Total Energy          =    -297.2704279151459446 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:43:16 2018
Module time:
	user time   =      13.02 seconds =       0.22 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7391.42 seconds =     123.19 minutes
	system time =     111.67 seconds =       1.86 minutes
	total time  =       2211 seconds =      36.85 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33548401289551)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:43:16 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -4.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00537  C =      0.00537 [cm^-1]
  Rotational constants: A =   2798.52572  B =    161.08835  C =    161.08834 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2026351011E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062579631853   -2.35251e+02   2.56890e-02 
   @DF-RHF iter   1:  -230.69472747791448    4.55590e+00   1.70542e-03 
   @DF-RHF iter   2:  -230.77541010465052   -8.06826e-02   4.65001e-04 DIIS
   @DF-RHF iter   3:  -230.78123287951382   -5.82277e-03   1.65215e-04 DIIS
   @DF-RHF iter   4:  -230.78207084622389   -8.37967e-04   5.13272e-05 DIIS
   @DF-RHF iter   5:  -230.78215869340522   -8.78472e-05   1.19818e-05 DIIS
   @DF-RHF iter   6:  -230.78216820968106   -9.51628e-06   3.36453e-06 DIIS
   @DF-RHF iter   7:  -230.78216900426347   -7.94582e-07   6.13238e-07 DIIS
   @DF-RHF iter   8:  -230.78216902969240   -2.54289e-08   1.35816e-07 DIIS
   @DF-RHF iter   9:  -230.78216903054999   -8.57597e-10   5.40346e-08 DIIS
   @DF-RHF iter  10:  -230.78216903064560   -9.56106e-11   6.11851e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241684     2A    -11.241148     3A    -11.241148  
       4A    -11.239988     5A    -11.239988     6A    -11.239419  
       7A     -1.141528     8A     -1.009127     9A     -1.009127  
      10A     -0.819877    11A     -0.819877    12A     -0.702513  
      13A     -0.642895    14A     -0.614178    15A     -0.584447  
      16A     -0.584447    17A     -0.497069    18A     -0.493670  
      19A     -0.493670    20A     -0.334795    21A     -0.334795  

    Virtual:                                                              

      22A      0.051039    23A      0.052606    24A      0.052606  
      25A      0.065108    26A      0.093524    27A      0.093525  
      28A      0.095091    29A      0.106443    30A      0.106443  
      31A      0.113661    32A      0.113661    33A      0.136049  
      34A      0.155536    35A      0.190461    36A      0.190461  
      37A      0.199152    38A      0.199152    39A      0.202739  
      40A      0.202796    41A      0.202796    42A      0.212428  
      43A      0.231832    44A      0.232712    45A      0.232713  
      46A      0.240790    47A      0.245098    48A      0.245098  
      49A      0.276314    50A      0.284652    51A      0.284652  
      52A      0.291366    53A      0.291366    54A      0.296424  
      55A      0.305909    56A      0.312427    57A      0.312427  
      58A      0.322845    59A      0.322845    60A      0.339091  
      61A      0.339091    62A      0.340928    63A      0.340928  
      64A      0.351021    65A      0.383143    66A      0.388975  
      67A      0.399858    68A      0.410291    69A      0.426029  
      70A      0.426029    71A      0.432625    72A      0.432625  
      73A      0.433989    74A      0.438197    75A      0.455026  
      76A      0.455026    77A      0.468592    78A      0.474505  
      79A      0.474505    80A      0.484646    81A      0.484646  
      82A      0.496578    83A      0.507544    84A      0.507544  
      85A      0.520544    86A      0.534828    87A      0.540011  
      88A      0.565501    89A      0.565501    90A      0.566351  
      91A      0.566351    92A      0.585228    93A      0.585228  
      94A      0.606850    95A      0.606850    96A      0.607416  
      97A      0.607416    98A      0.638289    99A      0.638289  
     100A      0.651592   101A      0.659211   102A      0.663237  
     103A      0.676896   104A      0.686017   105A      0.686017  
     106A      0.692669   107A      0.692670   108A      0.696524  
     109A      0.719580   110A      0.719581   111A      0.738306  
     112A      0.738307   113A      0.747517   114A      0.755108  
     115A      0.786578   116A      0.786579   117A      0.800922  
     118A      0.807186   119A      0.807692   120A      0.822495  
     121A      0.822495   122A      0.826221   123A      0.826221  
     124A      0.845807   125A      0.845807   126A      0.860933  
     127A      0.883701   128A      0.883701   129A      0.888435  
     130A      0.906624   131A      0.906624   132A      0.910956  
     133A      0.920658   134A      0.920658   135A      0.930089  
     136A      0.965946   137A      0.988290   138A      0.988290  
     139A      1.065673   140A      1.079693   141A      1.079693  
     142A      1.082925   143A      1.095592   144A      1.095592  
     145A      1.108028   146A      1.123880   147A      1.132944  
     148A      1.132945   149A      1.176853   150A      1.181826  
     151A      1.239391   152A      1.247826   153A      1.247827  
     154A      1.272269   155A      1.280636   156A      1.379504  
     157A      1.379504   158A      1.390665   159A      1.390665  
     160A      1.416496   161A      1.416497   162A      1.435634  
     163A      1.435634   164A      1.525281   165A      1.525281  
     166A      1.529193   167A      1.564108   168A      1.620010  
     169A      1.620011   170A      1.658755   171A      1.658755  
     172A      1.667683   173A      1.667684   174A      1.704683  
     175A      1.724036   176A      1.724036   177A      1.807378  
     178A      1.807378   179A      1.809618   180A      1.853701  
     181A      1.876551   182A      1.890992   183A      1.939556  
     184A      1.939557   185A      1.967366   186A      1.967366  
     187A      1.973235   188A      1.975543   189A      1.976237  
     190A      1.986125   191A      1.986125   192A      1.990159  
     193A      1.990159   194A      2.013514   195A      2.013515  
     196A      2.018716   197A      2.041672   198A      2.041672  
     199A      2.049193   200A      2.078097   201A      2.078097  
     202A      2.097882   203A      2.174948   204A      2.174948  
     205A      2.191601   206A      2.202926   207A      2.202926  
     208A      2.218564   209A      2.314142   210A      2.314142  
     211A      2.331513   212A      2.331514   213A      2.341475  
     214A      2.360615   215A      2.360616   216A      2.394500  
     217A      2.394500   218A      2.415310   219A      2.454788  
     220A      2.515035   221A      2.629680   222A      2.677886  
     223A      2.677887   224A      2.683315   225A      2.693970  
     226A      2.693970   227A      2.810844   228A      2.810844  
     229A      2.856335   230A      2.948599   231A      3.002864  
     232A      3.006307   233A      3.006307   234A      3.051725  
     235A      3.054339   236A      3.054340   237A      3.111255  
     238A      3.111255   239A      3.172039   240A      3.172039  
     241A      3.220392   242A      3.249921   243A      3.249921  
     244A      3.343685   245A      3.366226   246A      3.366226  
     247A      3.369465   248A      3.377820   249A      3.432729  
     250A      3.432729   251A      3.450279   252A      3.450279  
     253A      3.456920   254A      3.474026   255A      3.474026  
     256A      3.499170   257A      3.499170   258A      3.504409  
     259A      3.554021   260A      3.554022   261A      3.637395  
     262A      3.637395   263A      3.690710   264A      3.696407  
     265A      3.704902   266A      3.704902   267A      3.712432  
     268A      3.732074   269A      3.732074   270A      3.752815  
     271A      3.752815   272A      3.774131   273A      3.790089  
     274A      3.820261   275A      3.820261   276A      3.844893  
     277A      3.844894   278A      3.934610   279A      3.950817  
     280A      3.956191   281A      4.007225   282A      4.007225  
     283A      4.028119   284A      4.054826   285A      4.067841  
     286A      4.071594   287A      4.071595   288A      4.112542  
     289A      4.146194   290A      4.164344   291A      4.164344  
     292A      4.179622   293A      4.179623   294A      4.180065  
     295A      4.249043   296A      4.251241   297A      4.251242  
     298A      4.327995   299A      4.327995   300A      4.342373  
     301A      4.342374   302A      4.452194   303A      4.452195  
     304A      4.532134   305A      4.533202   306A      4.546516  
     307A      4.546969   308A      4.576897   309A      4.576897  
     310A      4.596085   311A      4.596086   312A      4.596880  
     313A      4.596880   314A      4.648221   315A      4.648222  
     316A      4.700486   317A      4.700486   318A      4.706015  
     319A      4.813827   320A      4.813827   321A      4.915744  
     322A      4.943492   323A      5.030660   324A      5.030661  
     325A      5.041503   326A      5.076136   327A      5.076137  
     328A      5.134675   329A      5.134676   330A      5.140800  
     331A      5.140801   332A      5.149229   333A      5.202745  
     334A      5.237837   335A      5.321861   336A      5.321863  
     337A      5.347755   338A      5.552995   339A      5.552996  
     340A      5.574814   341A      5.574815   342A      5.710094  
     343A      5.710095   344A      5.729002   345A      5.750064  
     346A      5.877582   347A      5.973873   348A      5.973874  
     349A      6.076863   350A      6.119191   351A      6.119191  
     352A      6.217298   353A      6.494455   354A      6.494456  
     355A      6.639509   356A      7.200715   357A     10.146425  
     358A     10.146425   359A     10.185566   360A     10.199539  
     361A     10.199895   362A     10.200480   363A     10.200480  
     364A     10.201573   365A     10.202360   366A     10.202360  
     367A     12.681335   368A     12.681335   369A     12.696757  
     370A     12.696757   371A     12.707253   372A     17.008903  
     373A     24.100788   374A     24.272954   375A     24.272954  
     376A     24.380028   377A     24.380030   378A     25.183328  
     379A     84.137674   380A     84.137674   381A     84.172190  
     382A     88.185185   383A    288.995072  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78216903064560

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7042773121391974
    Two-Electron Energy =                 277.3267457734608570
    Total Energy =                       -230.7821690306456048



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0041      Y:     0.0000      Z:     0.0000     Total:     0.0041


*** tstop() called on g11 at Thu Nov  8 16:43:34 2018
Module time:
	user time   =      58.88 seconds =       0.98 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    7450.33 seconds =     124.17 minutes
	system time =     112.31 seconds =       1.87 minutes
	total time  =       2229 seconds =      37.15 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:43:34 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821690306456048 [Eh]
	 Singles Energy            =      -0.0000000000001370 [Eh]
	 Same-Spin Energy          =      -0.2501170055906298 [Eh]
	 Opposite-Spin Energy      =      -0.8156669768416123 [Eh]
	 Correlation Energy        =      -1.0657839824323789 [Eh]
	 Total Energy              =    -231.8479530130779835 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833723351968766 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9788003722099347 [Eh]
	 SCS Correlation Energy    =      -1.0621727074069482 [Eh]
	 SCS Total Energy          =    -231.8443417380525489 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:43:38 2018
Module time:
	user time   =      14.71 seconds =       0.25 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7465.04 seconds =     124.42 minutes
	system time =     112.83 seconds =       1.88 minutes
	total time  =       2233 seconds =      37.22 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84795301307798)

   ==> 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 g11
*** at Thu Nov  8 16:43:38 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -4.900000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00537  C =      0.00537 [cm^-1]
  Rotational constants: A =   2798.52572  B =    161.08835  C =    161.08834 [MHz]
  Nuclear repulsion =  309.438315951962352

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2026351011E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:    95.60480870454077    9.56048e+01   1.34925e-01 
   @DF-RHF iter   1:  -307.59059313327924   -4.03195e+02   5.55954e-02 
   @DF-RHF iter   2:   -85.56558100525893    2.22025e+02   8.10995e-02 DIIS
   @DF-RHF iter   3:  -482.42173091617383   -3.96856e+02   4.89530e-02 DIIS
   @DF-RHF iter   4:  -475.92565312412370    6.49608e+00   4.55309e-02 DIIS
   @DF-RHF iter   5:  -523.56862600071531   -4.76430e+01   1.78818e-02 DIIS
   @DF-RHF iter   6:  -527.05869726981950   -3.49007e+00   5.15899e-03 DIIS
   @DF-RHF iter   7:  -527.49084936480403   -4.32152e-01   1.44707e-03 DIIS
   @DF-RHF iter   8:  -527.52041230508701   -2.95629e-02   2.55577e-04 DIIS
   @DF-RHF iter   9:  -527.52156707515496   -1.15477e-03   8.25342e-05 DIIS
   @DF-RHF iter  10:  -527.52173443205152   -1.67357e-04   2.71041e-05 DIIS
   @DF-RHF iter  11:  -527.52175387545253   -1.94434e-05   7.10955e-06 DIIS
   @DF-RHF iter  12:  -527.52175593348011   -2.05803e-06   1.87065e-06 DIIS
   @DF-RHF iter  13:  -527.52175610010227   -1.66622e-07   6.23485e-07 DIIS
   @DF-RHF iter  14:  -527.52175611239863   -1.22964e-08   2.33431e-07 DIIS
   @DF-RHF iter  15:  -527.52175611445034   -2.05171e-09   6.91776e-08 DIIS
   @DF-RHF iter  16:  -527.52175611472205   -2.71712e-10   2.23236e-08 DIIS
   @DF-RHF iter  17:  -527.52175611474399   -2.19416e-11   7.20065e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.143537     2A    -11.143001     3A    -11.143001  
       4A    -11.141841     5A    -11.141841     6A    -11.141273  
       7A     -7.462870     8A     -5.311092     9A     -5.311092  
      10A     -5.310986    11A     -2.005034    12A     -2.005034  
      13A     -2.004918    14A     -2.004918    15A     -2.004879  
      16A     -1.042132    17A     -0.910310    18A     -0.910309  
      19A     -0.721761    20A     -0.721761    21A     -0.606104  
      22A     -0.604665    23A     -0.545953    24A     -0.515695  
      25A     -0.486793    26A     -0.486793    27A     -0.396398  
      28A     -0.396244    29A     -0.396244    30A     -0.234670  
      31A     -0.234670    32A     -0.124599    33A     -0.124599  
      34A     -0.124280  

    Virtual:                                                              

      35A      0.161717    36A      0.170701    37A      0.170701  
      38A      0.188372    39A      0.189805    40A      0.189805  
      41A      0.190082    42A      0.190082    43A      0.213520  
      44A      0.213520    45A      0.217599    46A      0.254446  
      47A      0.266272    48A      0.291900    49A      0.291900  
      50A      0.298853    51A      0.317803    52A      0.317803  
      53A      0.326728    54A      0.326728    55A      0.333750  
      56A      0.344264    57A      0.344264    58A      0.369671  
      59A      0.380380    60A      0.380381    61A      0.380971  
      62A      0.384046    63A      0.392769    64A      0.392769  
      65A      0.395405    66A      0.404761    67A      0.404761  
      68A      0.415547    69A      0.415547    70A      0.426613  
      71A      0.426613    72A      0.436459    73A      0.436459  
      74A      0.471446    75A      0.477294    76A      0.495386  
      77A      0.504271    78A      0.510317    79A      0.516409  
      80A      0.519522    81A      0.519522    82A      0.521675  
      83A      0.521675    84A      0.527066    85A      0.527067  
      86A      0.531196    87A      0.556331    88A      0.556332  
      89A      0.568126    90A      0.575451    91A      0.575451  
      92A      0.597832    93A      0.597833    94A      0.604314  
      95A      0.604315    96A      0.614811    97A      0.619592  
      98A      0.637582    99A      0.658068   100A      0.658069  
     101A      0.662633   102A      0.662633   103A      0.673932  
     104A      0.679523   105A      0.679524   106A      0.702266  
     107A      0.702266   108A      0.704164   109A      0.704164  
     110A      0.726932   111A      0.726933   112A      0.730578  
     113A      0.730579   114A      0.743317   115A      0.752504  
     116A      0.759729   117A      0.759729   118A      0.761369  
     119A      0.771963   120A      0.790020   121A      0.792901  
     122A      0.792910   123A      0.792945   124A      0.878379  
     125A      0.878379   126A      0.895610   127A      0.901541  
     128A      0.902795   129A      0.919460   130A      0.919460  
     131A      0.928137   132A      0.928137   133A      0.939605  
     134A      0.939605   135A      0.954091   136A      0.959188  
     137A      0.980364   138A      0.980364   139A      0.985325  
     140A      1.001665   141A      1.001665   142A      1.010897  
     143A      1.016918   144A      1.016919   145A      1.056234  
     146A      1.065621   147A      1.085008   148A      1.085008  
     149A      1.164101   150A      1.177300   151A      1.177300  
     152A      1.177617   153A      1.191579   154A      1.191580  
     155A      1.207927   156A      1.222650   157A      1.231751  
     158A      1.231751   159A      1.277020   160A      1.315909  
     161A      1.348302   162A      1.348302   163A      1.366871  
     164A      1.379302   165A      1.388719   166A      1.392943  
     167A      1.392944   168A      1.394671   169A      1.395886  
     170A      1.398040   171A      1.398040   172A      1.478632  
     173A      1.478632   174A      1.490549   175A      1.490549  
     176A      1.513050   177A      1.513050   178A      1.530579  
     179A      1.530579   180A      1.622890   181A      1.622890  
     182A      1.623836   183A      1.659622   184A      1.709014  
     185A      1.709014   186A      1.717541   187A      1.717541  
     188A      1.735012   189A      1.757028   190A      1.757028  
     191A      1.765276   192A      1.765277   193A      1.799472  
     194A      1.820256   195A      1.820256   196A      1.904764  
     197A      1.906628   198A      1.906628   199A      1.974903  
     200A      1.988820   201A      2.011810   202A      2.030925  
     203A      2.030926   204A      2.052749   205A      2.052750  
     206A      2.054859   207A      2.054859   208A      2.062348  
     209A      2.109944   210A      2.109944   211A      2.125976  
     212A      2.141160   213A      2.141161   214A      2.175504  
     215A      2.175504   216A      2.195942   217A      2.276349  
     218A      2.276349   219A      2.289008   220A      2.299853  
     221A      2.299853   222A      2.314446   223A      2.457285  
     224A      2.457286   225A      2.492318   226A      2.492318  
     227A      2.515037   228A      2.554433   229A      2.616002  
     230A      2.726828   231A      2.776996   232A      2.776997  
     233A      2.782335   234A      2.792572   235A      2.792572  
     236A      2.909321   237A      2.909322   238A      2.954545  
     239A      3.047021   240A      3.100950   241A      3.105436  
     242A      3.105436   243A      3.150976   244A      3.152668  
     245A      3.152668   246A      3.210088   247A      3.210088  
     248A      3.269284   249A      3.269285   250A      3.317388  
     251A      3.346956   252A      3.346956   253A      3.440894  
     254A      3.465232   255A      3.465232   256A      3.468673  
     257A      3.476829   258A      3.531277   259A      3.531277  
     260A      3.548431   261A      3.548431   262A      3.554485  
     263A      3.571656   264A      3.571657   265A      3.598405  
     266A      3.598405   267A      3.602698   268A      3.652805  
     269A      3.652806   270A      3.735029   271A      3.735029  
     272A      3.750902   273A      3.751445   274A      3.752606  
     275A      3.752606   276A      3.753654   277A      3.755209  
     278A      3.755209   279A      3.789727   280A      3.795562  
     281A      3.802813   282A      3.802813   283A      3.810473  
     284A      3.831137   285A      3.831138   286A      3.851492  
     287A      3.851493   288A      3.871380   289A      3.887632  
     290A      3.918639   291A      3.918639   292A      3.942509  
     293A      3.942510   294A      4.032769   295A      4.048184  
     296A      4.055187   297A      4.105139   298A      4.105139  
     299A      4.125148   300A      4.152167   301A      4.164294  
     302A      4.169478   303A      4.169478   304A      4.210931  
     305A      4.244962   306A      4.261915   307A      4.261916  
     308A      4.276691   309A      4.276691   310A      4.319432  
     311A      4.348382   312A      4.348383   313A      4.424895  
     314A      4.424896   315A      4.438710   316A      4.438710  
     317A      4.549386   318A      4.549387   319A      4.627816  
     320A      4.631643   321A      4.642762   322A      4.642883  
     323A      4.674255   324A      4.674255   325A      4.694576  
     326A      4.694577   327A      4.695409   328A      4.695409  
     329A      4.744402   330A      4.744403   331A      4.797075  
     332A      4.797076   333A      4.802680   334A      4.910915  
     335A      4.910915   336A      4.947127   337A      5.014775  
     338A      5.040862   339A      5.127457   340A      5.127458  
     341A      5.137908   342A      5.173381   343A      5.173382  
     344A      5.232795   345A      5.232796   346A      5.238887  
     347A      5.238887   348A      5.247900   349A      5.299509  
     350A      5.335141   351A      5.419214   352A      5.419216  
     353A      5.444352   354A      5.649789   355A      5.649789  
     356A      5.671311   357A      5.671312   358A      5.806984  
     359A      5.806985   360A      5.825402   361A      5.847824  
     362A      5.974769   363A      6.071092   364A      6.071093  
     365A      6.175640   366A      6.216334   367A      6.216335  
     368A      6.315166   369A      6.591826   370A      6.591827  
     371A      6.737241   372A      7.298296   373A     24.198823  
     374A     24.371093   375A     24.371094   376A     24.478204  
     377A     24.478206   378A     25.281442   379A     35.503880  
     380A     35.503880   381A     35.533329   382A     43.729606  
     383A    118.948577  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.52175611474399

   => Energetics <=

    Nuclear Repulsion Energy =            309.4383159519623518
    One-Electron Energy =               -1454.2015422118693095
    Two-Electron Energy =                 617.2414701451630208
    Total Energy =                       -527.5217561147439937



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -231.4915      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   240.3805      Y:     0.1951      Z:     0.3379

  Dipole Moment: [e a0]
     X:     8.8891      Y:     0.0071      Z:     0.0122     Total:     8.8891

  Dipole Moment: [D]
     X:    22.5937      Y:     0.0179      Z:     0.0311     Total:    22.5938


*** tstop() called on g11 at Thu Nov  8 16:44:00 2018
Module time:
	user time   =      74.11 seconds =       1.24 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    7539.18 seconds =     125.65 minutes
	system time =     113.74 seconds =       1.90 minutes
	total time  =       2255 seconds =      37.58 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:44:00 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5217561147439937 [Eh]
	 Singles Energy            =      -0.0000000000004022 [Eh]
	 Same-Spin Energy          =      -0.4629794470798537 [Eh]
	 Opposite-Spin Energy      =      -1.1975543820287617 [Eh]
	 Correlation Energy        =      -1.6605338291090175 [Eh]
	 Total Energy              =    -529.1822899438529930 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1543264823599512 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4370652584345140 [Eh]
	 SCS Correlation Energy    =      -1.5913917407948674 [Eh]
	 SCS Total Energy          =    -529.1131478555388412 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:44:05 2018
Module time:
	user time   =      18.41 seconds =       0.31 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7557.59 seconds =     125.96 minutes
	system time =     114.38 seconds =       1.91 minutes
	total time  =       2260 seconds =      37.67 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18228994385299)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.183437025973        0.000000000000        0.000000000000
        2     -529.182289943853        0.719804927892        0.719804927892

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 4.9     0.719805
Molecule: Setting geometry variable R to 5.192302
Molecule: Setting geometry variable A to 74.357754


   ===> 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 g11
*** at Thu Nov  8 16:44:06 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000    -0.703980000000     1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000     2.166931000000     1.007825032070
      Gh(C)           0.000000000000     1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000     2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000    -1.407959000000     0.000000000000    12.000000000000
      Gh(H)           0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
      Gh(C)           0.000000000000     0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000     1.251078000000    -2.166930000000     1.007825032070
      Gh(C)           0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
      Gh(H)           0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -5.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00517  C =      0.00517 [cm^-1]
  Rotational constants: A =   2798.52556  B =    154.88580  C =    154.88579 [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: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2027650891E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   352.76902661336914    3.52769e+02   1.35869e-01 
   @DF-RHF iter   1:   -43.81597084726405   -3.96585e+02   6.61533e-02 
   @DF-RHF iter   2:  -256.85879049380435   -2.13043e+02   4.86464e-02 DIIS
   @DF-RHF iter   3:  -293.68698533676792   -3.68282e+01   1.49051e-02 DIIS
   @DF-RHF iter   4:  -296.62536216686914   -2.93838e+00   2.07670e-03 DIIS
   @DF-RHF iter   5:  -296.73847479816556   -1.13113e-01   7.04302e-04 DIIS
   @DF-RHF iter   6:  -296.74344412886416   -4.96933e-03   1.54181e-04 DIIS
   @DF-RHF iter   7:  -296.74363938474295   -1.95256e-04   5.12491e-05 DIIS
   @DF-RHF iter   8:  -296.74366465270271   -2.52680e-05   1.05189e-05 DIIS
   @DF-RHF iter   9:  -296.74366637332361   -1.72062e-06   8.52380e-07 DIIS
   @DF-RHF iter  10:  -296.74366643236721   -5.90436e-08   2.75260e-07 DIIS
   @DF-RHF iter  11:  -296.74366643787306   -5.50585e-09   3.19020e-08 DIIS
   @DF-RHF iter  12:  -296.74366643795156   -7.85008e-11   6.95751e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A     -7.464832     2A     -5.313018     3A     -5.313016  
       4A     -5.313016     5A     -2.006917     6A     -2.006915  
       7A     -2.006915     8A     -2.006913     9A     -2.006913  
      10A     -0.607856    11A     -0.126231    12A     -0.126231  
      13A     -0.126215  

    Virtual:                                                              

      14A      0.127353    15A      0.151440    16A      0.151440  
      17A      0.184698    18A      0.184698    19A      0.185902  
      20A      0.187572    21A      0.187573    22A      0.217196  
      23A      0.228769    24A      0.239751    25A      0.276326  
      26A      0.276326    27A      0.283324    28A      0.294429  
      29A      0.294430    30A      0.313963    31A      0.321419  
      32A      0.321420    33A      0.331609    34A      0.331609  
      35A      0.338200    36A      0.338200    37A      0.340600  
      38A      0.358506    39A      0.358506    40A      0.369627  
      41A      0.369627    42A      0.383984    43A      0.387927  
      44A      0.396756    45A      0.396758    46A      0.410796  
      47A      0.414300    48A      0.425028    49A      0.425028  
      50A      0.432015    51A      0.450097    52A      0.450097  
      53A      0.453540    54A      0.476209    55A      0.476209  
      56A      0.511847    57A      0.516264    58A      0.516264  
      59A      0.519260    60A      0.519262    61A      0.519755  
      62A      0.530137    63A      0.539754    64A      0.546615  
      65A      0.546615    66A      0.591860    67A      0.591861  
      68A      0.595724    69A      0.600225    70A      0.600225  
      71A      0.615272    72A      0.622171    73A      0.623773  
      74A      0.623773    75A      0.630813    76A      0.630816  
      77A      0.649497    78A      0.649497    79A      0.669163  
      80A      0.674569    81A      0.674569    82A      0.687080  
      83A      0.690766    84A      0.690766    85A      0.698540  
      86A      0.698540    87A      0.724061    88A      0.725320  
      89A      0.725334    90A      0.729180    91A      0.729180  
      92A      0.740255    93A      0.740255    94A      0.740691  
      95A      0.771332    96A      0.780283    97A      0.780284  
      98A      0.806736    99A      0.822707   100A      0.822707  
     101A      0.825346   102A      0.837335   103A      0.845834  
     104A      0.858149   105A      0.858149   106A      0.870582  
     107A      0.897637   108A      0.897637   109A      0.902683  
     110A      0.905080   111A      0.905080   112A      0.979589  
     113A      1.009642   114A      1.009642   115A      1.010152  
     116A      1.070903   117A      1.075365   118A      1.075365  
     119A      1.092790   120A      1.162869   121A      1.162869  
     122A      1.169753   123A      1.169753   124A      1.178029  
     125A      1.264170   126A      1.278612   127A      1.281414  
     128A      1.290204   129A      1.290204   130A      1.292779  
     131A      1.292779   132A      1.310300   133A      1.387043  
     134A      1.387562   135A      1.387563   136A      1.387897  
     137A      1.388077   138A      1.388077   139A      1.390087  
     140A      1.419224   141A      1.419224   142A      1.420038  
     143A      1.441078   144A      1.441078   145A      1.449589  
     146A      1.471792   147A      1.471792   148A      1.489665  
     149A      1.490332   150A      1.490332   151A      1.504823  
     152A      1.505313   153A      1.559909   154A      1.559909  
     155A      1.608340   156A      1.633592   157A      1.633592  
     158A      1.643376   159A      1.658144   160A      1.658144  
     161A      1.684208   162A      1.684209   163A      1.698193  
     164A      1.698193   165A      1.703789   166A      1.703789  
     167A      1.709057   168A      1.709057   169A      1.718152  
     170A      1.718152   171A      1.758557   172A      1.824711  
     173A      1.829303   174A      1.829304   175A      1.895247  
     176A      1.953106   177A      1.953106   178A      1.957269  
     179A      1.972842   180A      1.995164   181A      1.995164  
     182A      2.016894   183A      2.016894   184A      2.033788  
     185A      2.033788   186A      2.051217   187A      2.051217  
     188A      2.068349   189A      2.088969   190A      2.168967  
     191A      2.171943   192A      2.171943   193A      2.197461  
     194A      2.285194   195A      2.285194   196A      2.285982  
     197A      2.376933   198A      2.376933   199A      2.411970  
     200A      2.417069   201A      2.417069   202A      2.426074  
     203A      2.496379   204A      2.496380   205A      2.603502  
     206A      2.692354   207A      2.692354   208A      2.871935  
     209A      2.897506   210A      2.897506   211A      2.905571  
     212A      2.905572   213A      3.375584   214A      3.433502  
     215A      3.556992   216A      3.573994   217A      3.590907  
     218A      3.605332   219A      3.685236   220A      3.685236  
     221A      3.687842   222A      3.714506   223A      3.714506  
     224A      3.715705   225A      3.715705   226A      3.749101  
     227A      3.749555   228A      3.750174   229A      3.750174  
     230A      3.750765   231A      3.752771   232A      3.752771  
     233A      3.833460   234A      3.833460   235A      3.864029  
     236A      3.864030   237A      3.973785   238A      4.036829  
     239A      4.036829   240A      4.119115   241A      4.122989  
     242A      4.122989   243A      4.151359   244A      4.174166  
     245A      4.174166   246A      4.223200   247A      4.223200  
     248A      4.226001   249A      4.226001   250A      4.244746  
     251A      4.254247   252A      4.254247   253A      4.276530  
     254A      4.291137   255A      4.327047   256A      4.336091  
     257A      4.336091   258A      4.350885   259A      4.350885  
     260A      4.360355   261A      4.364901   262A      4.364902  
     263A      4.389253   264A      4.389254   265A      4.389931  
     266A      4.424464   267A      4.424465   268A      4.448535  
     269A      4.607377   270A      4.628997   271A      4.628998  
     272A      4.659389   273A      4.677258   274A      4.698240  
     275A      4.698240   276A      4.761167   277A      4.761168  
     278A      4.787935   279A      4.787936   280A      4.792908  
     281A      4.792909   282A      4.801849   283A      4.805170  
     284A      4.806452   285A      4.808545   286A      4.826707  
     287A      4.826708   288A      4.830625   289A      4.877680  
     290A      4.877680   291A      4.880420   292A      4.926922  
     293A      4.950812   294A      4.950813   295A      4.962042  
     296A      4.962043   297A      4.974520   298A      4.996562  
     299A      4.996562   300A      5.014977   301A      5.087906  
     302A      5.087907   303A      5.107395   304A      5.108014  
     305A      5.116172   306A      5.116173   307A      5.138731  
     308A      5.138731   309A      5.168313   310A      5.168314  
     311A      5.195839   312A      5.211436   313A      5.211436  
     314A      5.303804   315A      5.303804   316A      5.346352  
     317A      5.422938   318A      5.461285   319A      5.461285  
     320A      5.534789   321A      5.534790   322A      5.599583  
     323A      5.599584   324A      5.628950   325A      5.638167  
     326A      5.638167   327A      5.742753   328A      5.837950  
     329A      5.905999   330A      5.992808   331A      5.992808  
     332A      6.003337   333A      6.003337   334A      6.031376  
     335A      6.120822   336A      6.120824   337A      6.129849  
     338A      6.220409   339A      6.220410   340A      6.245473  
     341A      6.360190   342A      6.454120   343A      6.454121  
     344A      6.482506   345A      6.509551   346A      6.599608  
     347A      6.599608   348A      7.163407   349A      7.163408  
     350A      7.199684   351A      7.199685   352A      7.236106  
     353A      7.246779   354A      7.396517   355A      7.396518  
     356A      7.672571   357A      7.804184   358A      7.816596  
     359A      7.816600   360A      7.885229   361A      8.022248  
     362A      8.022248   363A      8.120559   364A      8.120562  
     365A      8.484087   366A      8.522941   367A     10.899022  
     368A     11.079985   369A     11.079986   370A     11.089927  
     371A     11.089927   372A     11.712435   373A     35.501459  
     374A     35.501459   375A     35.527374   376A     43.724157  
     377A     66.738924   378A     66.916566   379A     66.916566  
     380A     67.036737   381A     67.036739   382A     67.887581  
     383A    118.945708  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74366643795156

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6373524912499988
    Two-Electron Energy =                 227.8936860532984099
    Total Energy =                       -296.7436664379515605



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -236.2158      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   245.6682      Y:     0.1955      Z:     0.3387

  Dipole Moment: [e a0]
     X:     9.4525      Y:     0.0075      Z:     0.0130     Total:     9.4525

  Dipole Moment: [D]
     X:    24.0257      Y:     0.0191      Z:     0.0331     Total:    24.0258


*** tstop() called on g11 at Thu Nov  8 16:44:24 2018
Module time:
	user time   =      60.15 seconds =       1.00 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    7618.48 seconds =     126.97 minutes
	system time =     114.88 seconds =       1.91 minutes
	total time  =       2279 seconds =      37.98 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:44:24 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     370     370       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436664379515605 [Eh]
	 Singles Energy            =      -0.0000000000002468 [Eh]
	 Same-Spin Energy          =      -0.2116204646280942 [Eh]
	 Opposite-Spin Energy      =      -0.3801330332724316 [Eh]
	 Correlation Energy        =      -0.5917534979007727 [Eh]
	 Total Energy              =    -297.3354199358523147 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705401548760314 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4561596399269179 [Eh]
	 SCS Correlation Energy    =      -0.5266997948031962 [Eh]
	 SCS Total Energy          =    -297.2703662327547818 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:44:28 2018
Module time:
	user time   =      13.86 seconds =       0.23 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7632.35 seconds =     127.21 minutes
	system time =     115.35 seconds =       1.92 minutes
	total time  =       2283 seconds =      38.05 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33541993585231)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g11
*** at Thu Nov  8 16:44:28 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
      Gh(I)          -5.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00517  C =      0.00517 [cm^-1]
  Rotational constants: A =   2798.52556  B =    154.88580  C =    154.88579 [MHz]
  Nuclear repulsion =  201.595362508032736

  Charge       = 0
  Multiplicity = 1
  Electrons    = 42
  Nalpha       = 21
  Nbeta        = 21

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      21      21      21       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2027650891E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -235.25062578790769   -2.35251e+02   2.56890e-02 
   @DF-RHF iter   1:  -230.69477966690135    4.55585e+00   1.70518e-03 
   @DF-RHF iter   2:  -230.77541797345336   -8.06383e-02   4.64585e-04 DIIS
   @DF-RHF iter   3:  -230.78123306048883   -5.81509e-03   1.64965e-04 DIIS
   @DF-RHF iter   4:  -230.78206827250028   -8.35212e-04   5.12930e-05 DIIS
   @DF-RHF iter   5:  -230.78215593154860   -8.76590e-05   1.19735e-05 DIIS
   @DF-RHF iter   6:  -230.78216543004237   -9.49849e-06   3.36439e-06 DIIS
   @DF-RHF iter   7:  -230.78216622462858   -7.94586e-07   6.13109e-07 DIIS
   @DF-RHF iter   8:  -230.78216625004475   -2.54162e-08   1.35663e-07 DIIS
   @DF-RHF iter   9:  -230.78216625090053   -8.55778e-10   5.39196e-08 DIIS
   @DF-RHF iter  10:  -230.78216625099557   -9.50422e-11   6.03915e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.241676     2A    -11.241141     3A    -11.241141  
       4A    -11.239980     5A    -11.239980     6A    -11.239411  
       7A     -1.141521     8A     -1.009120     9A     -1.009120  
      10A     -0.819871    11A     -0.819871    12A     -0.702506  
      13A     -0.642889    14A     -0.614171    15A     -0.584441  
      16A     -0.584440    17A     -0.497064    18A     -0.493664  
      19A     -0.493664    20A     -0.334791    21A     -0.334791  

    Virtual:                                                              

      22A      0.051541    23A      0.052490    24A      0.052490  
      25A      0.064526    26A      0.093259    27A      0.093260  
      28A      0.094257    29A      0.106435    30A      0.106435  
      31A      0.113737    32A      0.113737    33A      0.136050  
      34A      0.155362    35A      0.189862    36A      0.189862  
      37A      0.199452    38A      0.199452    39A      0.201115  
      40A      0.202287    41A      0.202287    42A      0.212432  
      43A      0.232200    44A      0.232200    45A      0.232708  
      46A      0.240006    47A      0.245075    48A      0.245075  
      49A      0.276317    50A      0.281839    51A      0.281839  
      52A      0.291259    53A      0.291259    54A      0.296423  
      55A      0.305789    56A      0.311563    57A      0.311563  
      58A      0.322487    59A      0.322487    60A      0.339001  
      61A      0.339001    62A      0.340524    63A      0.340524  
      64A      0.347883    65A      0.381732    66A      0.388976  
      67A      0.399861    68A      0.410294    69A      0.426121  
      70A      0.426121    71A      0.432231    72A      0.432231  
      73A      0.433992    74A      0.438200    75A      0.453869  
      76A      0.453869    77A      0.467077    78A      0.473759  
      79A      0.473759    80A      0.484657    81A      0.484657  
      82A      0.493083    83A      0.507589    84A      0.507589  
      85A      0.520547    86A      0.533503    87A      0.540004  
      88A      0.565421    89A      0.565421    90A      0.566299  
      91A      0.566299    92A      0.584983    93A      0.584984  
      94A      0.606279    95A      0.606280    96A      0.607625  
      97A      0.607625    98A      0.638333    99A      0.638333  
     100A      0.651646   101A      0.657229   102A      0.662829  
     103A      0.676899   104A      0.686260   105A      0.686260  
     106A      0.692126   107A      0.692126   108A      0.696527  
     109A      0.718590   110A      0.718590   111A      0.736472  
     112A      0.736473   113A      0.745489   114A      0.754605  
     115A      0.783497   116A      0.783498   117A      0.800927  
     118A      0.807190   119A      0.807696   120A      0.822093  
     121A      0.822093   122A      0.825903   123A      0.825904  
     124A      0.845824   125A      0.845824   126A      0.859785  
     127A      0.883675   128A      0.883675   129A      0.888440  
     130A      0.906608   131A      0.906608   132A      0.910984  
     133A      0.920244   134A      0.920245   135A      0.926770  
     136A      0.965952   137A      0.988022   138A      0.988022  
     139A      1.065582   140A      1.079279   141A      1.079279  
     142A      1.082931   143A      1.093587   144A      1.093587  
     145A      1.108033   146A      1.123863   147A      1.132747  
     148A      1.132747   149A      1.176165   150A      1.177760  
     151A      1.236583   152A      1.247820   153A      1.247820  
     154A      1.272278   155A      1.280644   156A      1.379176  
     157A      1.379176   158A      1.390555   159A      1.390555  
     160A      1.416495   161A      1.416495   162A      1.435600  
     163A      1.435600   164A      1.524411   165A      1.524412  
     166A      1.529131   167A      1.564114   168A      1.619962  
     169A      1.619962   170A      1.658760   171A      1.658760  
     172A      1.667218   173A      1.667218   174A      1.704689  
     175A      1.724003   176A      1.724003   177A      1.807294  
     178A      1.807294   179A      1.809646   180A      1.849027  
     181A      1.876557   182A      1.890998   183A      1.940835  
     184A      1.940836   185A      1.966317   186A      1.966317  
     187A      1.973018   188A      1.975261   189A      1.975793  
     190A      1.984854   191A      1.984854   192A      1.987413  
     193A      1.987413   194A      2.012283   195A      2.012481  
     196A      2.012496   197A      2.040845   198A      2.040846  
     199A      2.044355   200A      2.077942   201A      2.077942  
     202A      2.097525   203A      2.174978   204A      2.174978  
     205A      2.191609   206A      2.202907   207A      2.202907  
     208A      2.218571   209A      2.313122   210A      2.313122  
     211A      2.328405   212A      2.328405   213A      2.340602  
     214A      2.360532   215A      2.360533   216A      2.394429  
     217A      2.394429   218A      2.415146   219A      2.454795  
     220A      2.515036   221A      2.629685   222A      2.677894  
     223A      2.677894   224A      2.683322   225A      2.693978  
     226A      2.693979   227A      2.810899   228A      2.810900  
     229A      2.856032   230A      2.948606   231A      3.002192  
     232A      3.006308   233A      3.006308   234A      3.050755  
     235A      3.053818   236A      3.053818   237A      3.111180  
     238A      3.111180   239A      3.171833   240A      3.171834  
     241A      3.219870   242A      3.249875   243A      3.249875  
     244A      3.343692   245A      3.365325   246A      3.365326  
     247A      3.368493   248A      3.377587   249A      3.432518  
     250A      3.432518   251A      3.450107   252A      3.450107  
     253A      3.456922   254A      3.474002   255A      3.474003  
     256A      3.499132   257A      3.499132   258A      3.504416  
     259A      3.553976   260A      3.553977   261A      3.637370  
     262A      3.637370   263A      3.690717   264A      3.696415  
     265A      3.704940   266A      3.704940   267A      3.712439  
     268A      3.732020   269A      3.732020   270A      3.752603  
     271A      3.752603   272A      3.774137   273A      3.790142  
     274A      3.820235   275A      3.820236   276A      3.844865  
     277A      3.844866   278A      3.934618   279A      3.950823  
     280A      3.956187   281A      4.007211   282A      4.007211  
     283A      4.028126   284A      4.054832   285A      4.067793  
     286A      4.071569   287A      4.071569   288A      4.112549  
     289A      4.146200   290A      4.164257   291A      4.164257  
     292A      4.179043   293A      4.179606   294A      4.179607  
     295A      4.245174   296A      4.251211   297A      4.251212  
     298A      4.327979   299A      4.327979   300A      4.341580  
     301A      4.341580   302A      4.452164   303A      4.452165  
     304A      4.532140   305A      4.532761   306A      4.546522  
     307A      4.546975   308A      4.576843   309A      4.576843  
     310A      4.596019   311A      4.596020   312A      4.596844  
     313A      4.596844   314A      4.648063   315A      4.648064  
     316A      4.700363   317A      4.700364   318A      4.706012  
     319A      4.813776   320A      4.813777   321A      4.915751  
     322A      4.943265   323A      5.030229   324A      5.030229  
     325A      5.041507   326A      5.076087   327A      5.076088  
     328A      5.134683   329A      5.134684   330A      5.140806  
     331A      5.140806   332A      5.149237   333A      5.202752  
     334A      5.237059   335A      5.321859   336A      5.321861  
     337A      5.347761   338A      5.552901   339A      5.552902  
     340A      5.574793   341A      5.574794   342A      5.709946  
     343A      5.709948   344A      5.728696   345A      5.750072  
     346A      5.877580   347A      5.973813   348A      5.973814  
     349A      6.076870   350A      6.119166   351A      6.119166  
     352A      6.217303   353A      6.494461   354A      6.494462  
     355A      6.639514   356A      7.200721   357A     10.145509  
     358A     10.145509   359A     10.180319   360A     10.199238  
     361A     10.199499   362A     10.199981   363A     10.199981  
     364A     10.200636   365A     10.201530   366A     10.201530  
     367A     12.680481   368A     12.680481   369A     12.694177  
     370A     12.694177   371A     12.705769   372A     17.005061  
     373A     24.100018   374A     24.272406   375A     24.272407  
     376A     24.379848   377A     24.379850   378A     25.183332  
     379A     84.136798   380A     84.136798   381A     84.167131  
     382A     88.180616   383A    288.991643  

    Final Occupation by Irrep:
              A 
    DOCC [    21 ]

  Energy converged.

  @DF-RHF Final Energy:  -230.78216625099557

   => Energetics <=

    Nuclear Repulsion Energy =            201.5953625080327356
    One-Electron Energy =                -709.7045523846461492
    Two-Electron Energy =                 277.3270236256178123
    Total Energy =                       -230.7821662509956013



Properties 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:     0.0016      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0016      Y:     0.0000      Z:     0.0000     Total:     0.0016

  Dipole Moment: [D]
     X:     0.0041      Y:     0.0000      Z:     0.0000     Total:     0.0041


*** tstop() called on g11 at Thu Nov  8 16:44:47 2018
Module time:
	user time   =      59.80 seconds =       1.00 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    7692.18 seconds =     128.20 minutes
	system time =     116.08 seconds =       1.93 minutes
	total time  =       2302 seconds =      38.37 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:44:47 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      21      21     362     362       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -230.7821662509955729 [Eh]
	 Singles Energy            =      -0.0000000000001412 [Eh]
	 Same-Spin Energy          =      -0.2501143050813293 [Eh]
	 Opposite-Spin Energy      =      -0.8156566237338425 [Eh]
	 Correlation Energy        =      -1.0657709288153130 [Eh]
	 Total Energy              =    -231.8479371798108843 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0833714350271098 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9787879484806110 [Eh]
	 SCS Correlation Energy    =      -1.0621593835078620 [Eh]
	 SCS Total Energy          =    -231.8443256345034342 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:44:52 2018
Module time:
	user time   =      15.51 seconds =       0.26 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7707.69 seconds =     128.46 minutes
	system time =     116.67 seconds =       1.94 minutes
	total time  =       2307 seconds =      38.45 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -231.84793717981088)

   ==> 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 g11
*** at Thu Nov  8 16:44:52 2018

   => Loading Basis Set <=

    Name: ANONYMOUS8BF32CDB
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000    -0.703980000000     1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000     2.166931000000     1.007825032070
         C            0.000000000000     1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000     2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000    -1.407959000000     0.000000000000    12.000000000000
         H            0.000000000000    -2.502156000000    -0.000001000000     1.007825032070
         C            0.000000000000     0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000     1.251078000000    -2.166930000000     1.007825032070
         C            0.000000000000    -0.703979000000    -1.219329000000    12.000000000000
         H            0.000000000000    -1.251078000000    -2.166930000000     1.007825032070
         I           -5.000000000000    -0.003979317978    -0.006893251117   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09335  B =      0.00517  C =      0.00517 [cm^-1]
  Rotational constants: A =   2798.52556  B =    154.88580  C =    154.88579 [MHz]
  Nuclear repulsion =  307.478276051910427

  Charge       = -1
  Multiplicity = 1
  Electrons    = 68
  Nalpha       = 34
  Nbeta        = 34

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUS8BF32CDB
    Blend: DEF2-TZVPPD
    Number of shells: 139
    Number of basis function: 383
    Number of Cartesian functions: 435
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUS8BF32CDB
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11  entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        383     383       0       0       0       0
   -------------------------------------------------------
    Total     383     383      34      34      34       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 232
    Number of basis function: 776
    Number of Cartesian functions: 963
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 7.2027650891E-07.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:    95.60454695094333    9.56045e+01   1.34811e-01 
   @DF-RHF iter   1:  -307.37693718912379   -4.02981e+02   5.55587e-02 
   @DF-RHF iter   2:   -83.90350722764803    2.23473e+02   8.10654e-02 DIIS
   @DF-RHF iter   3:  -482.33713807916951   -3.98434e+02   4.89401e-02 DIIS
   @DF-RHF iter   4:  -475.21167321806257    7.12546e+00   4.45895e-02 DIIS
   @DF-RHF iter   5:  -523.53919185897007   -4.83275e+01   1.79183e-02 DIIS
   @DF-RHF iter   6:  -527.11393218720673   -3.57474e+00   4.96248e-03 DIIS
   @DF-RHF iter   7:  -527.49735044863553   -3.83418e-01   1.32207e-03 DIIS
   @DF-RHF iter   8:  -527.52075305251935   -2.34026e-02   2.42566e-04 DIIS
   @DF-RHF iter   9:  -527.52179787274486   -1.04482e-03   7.65618e-05 DIIS
   @DF-RHF iter  10:  -527.52194459411123   -1.46721e-04   2.65456e-05 DIIS
   @DF-RHF iter  11:  -527.52196349133374   -1.88972e-05   6.79763e-06 DIIS
   @DF-RHF iter  12:  -527.52196532472351   -1.83339e-06   1.70472e-06 DIIS
   @DF-RHF iter  13:  -527.52196546516222   -1.40439e-07   4.27569e-07 DIIS
   @DF-RHF iter  14:  -527.52196547245444   -7.29221e-09   1.80064e-07 DIIS
   @DF-RHF iter  15:  -527.52196547355209   -1.09765e-09   5.26678e-08 DIIS
   @DF-RHF iter  16:  -527.52196547372694   -1.74850e-10   1.53897e-08 DIIS
   @DF-RHF iter  17:  -527.52196547373649   -9.54969e-12   4.63876e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1A    -11.145112     2A    -11.144576     3A    -11.144576  
       4A    -11.143416     5A    -11.143416     6A    -11.142847  
       7A     -7.462991     8A     -5.311210     9A     -5.311210  
      10A     -5.311113    11A     -2.005147    12A     -2.005147  
      13A     -2.005041    14A     -2.005041    15A     -2.005006  
      16A     -1.043766    17A     -0.911915    18A     -0.911915  
      19A     -0.723333    20A     -0.723333    21A     -0.606250  
      22A     -0.606151    23A     -0.547471    24A     -0.517284  
      25A     -0.488346    26A     -0.488346    27A     -0.398080  
      28A     -0.397785    29A     -0.397785    30A     -0.236326  
      31A     -0.236326    32A     -0.124669    33A     -0.124669  
      34A     -0.124354  

    Virtual:                                                              

      35A      0.160739    36A      0.169970    37A      0.169970  
      38A      0.188807    39A      0.188940    40A      0.188940  
      41A      0.189853    42A      0.189853    43A      0.211983  
      44A      0.211983    45A      0.216760    46A      0.254107  
      47A      0.265292    48A      0.291576    49A      0.291576  
      50A      0.297757    51A      0.315765    52A      0.315765  
      53A      0.325743    54A      0.325743    55A      0.330792  
      56A      0.343919    57A      0.343919    58A      0.368378  
      59A      0.378366    60A      0.379485    61A      0.379485  
      62A      0.383053    63A      0.390898    64A      0.390899  
      65A      0.394212    66A      0.403027    67A      0.403028  
      68A      0.413780    69A      0.413780    70A      0.425377  
      71A      0.425377    72A      0.434480    73A      0.434480  
      74A      0.470488    75A      0.476163    76A      0.494012  
      77A      0.502904    78A      0.509587    79A      0.515462  
      80A      0.519222    81A      0.519222    82A      0.521143  
      83A      0.521143    84A      0.525275    85A      0.525275  
      86A      0.529834    87A      0.553718    88A      0.553718  
      89A      0.566512    90A      0.574166    91A      0.574166  
      92A      0.593963    93A      0.593964    94A      0.602981  
      95A      0.602981    96A      0.613597    97A      0.616647  
      98A      0.636119    99A      0.657765   100A      0.657766  
     101A      0.661266   102A      0.661266   103A      0.662676  
     104A      0.678296   105A      0.678296   106A      0.701876  
     107A      0.701876   108A      0.704399   109A      0.704399  
     110A      0.726512   111A      0.726512   112A      0.728444  
     113A      0.728445   114A      0.744633   115A      0.751173  
     116A      0.754804   117A      0.754805   118A      0.760352  
     119A      0.769954   120A      0.788682   121A      0.790191  
     122A      0.790196   123A      0.791593   124A      0.875703  
     125A      0.875703   126A      0.894238   127A      0.900194  
     128A      0.901366   129A      0.917746   130A      0.917746  
     131A      0.926223   132A      0.926223   133A      0.938198  
     134A      0.938199   135A      0.950623   136A      0.958689  
     137A      0.978835   138A      0.978836   139A      0.983878  
     140A      1.000232   141A      1.000232   142A      1.009386  
     143A      1.015128   144A      1.015128   145A      1.049151  
     146A      1.063995   147A      1.083254   148A      1.083254  
     149A      1.161939   150A      1.175364   151A      1.175364  
     152A      1.176207   153A      1.189018   154A      1.189018  
     155A      1.206292   156A      1.221054   157A      1.230056  
     158A      1.230056   159A      1.274973   160A      1.312831  
     161A      1.346692   162A      1.346693   163A      1.365501  
     164A      1.378509   165A      1.388631   166A      1.391989  
     167A      1.391990   168A      1.393206   169A      1.393957  
     170A      1.396190   171A      1.396191   172A      1.476397  
     173A      1.476397   174A      1.488953   175A      1.488953  
     176A      1.511557   177A      1.511557   178A      1.529119  
     179A      1.529119   180A      1.620644   181A      1.620644  
     182A      1.622622   183A      1.658170   184A      1.707762  
     185A      1.707762   186A      1.715972   187A      1.715972  
     188A      1.729785   189A      1.755452   190A      1.755452  
     191A      1.763175   192A      1.763176   193A      1.798069  
     194A      1.818740   195A      1.818740   196A      1.903317  
     197A      1.904852   198A      1.904852   199A      1.973325  
     200A      1.987268   201A      1.996943   202A      2.031031  
     203A      2.031031   204A      2.049904   205A      2.049905  
     206A      2.052925   207A      2.052925   208A      2.065667  
     209A      2.107520   210A      2.107520   211A      2.121992  
     212A      2.138177   213A      2.138178   214A      2.173862  
     215A      2.173863   216A      2.194315   217A      2.274507  
     218A      2.274507   219A      2.287475   220A      2.298250  
     221A      2.298251   222A      2.312974   223A      2.455692  
     224A      2.455693   225A      2.490668   226A      2.490668  
     227A      2.513303   228A      2.552795   229A      2.614304  
     230A      2.725298   231A      2.775378   232A      2.775379  
     233A      2.780721   234A      2.790973   235A      2.790973  
     236A      2.907769   237A      2.907770   238A      2.952686  
     239A      3.045435   240A      3.098727   241A      3.103816  
     242A      3.103816   243A      3.148438   244A      3.150610  
     245A      3.150610   246A      3.208397   247A      3.208397  
     248A      3.267566   249A      3.267567   250A      3.315363  
     251A      3.345379   252A      3.345379   253A      3.439360  
     254A      3.462736   255A      3.462736   256A      3.466182  
     257A      3.474968   258A      3.529473   259A      3.529473  
     260A      3.546678   261A      3.546678   262A      3.552942  
     263A      3.570086   264A      3.570086   265A      3.596745  
     266A      3.596745   267A      3.601120   268A      3.651162  
     269A      3.651162   270A      3.733450   271A      3.733450  
     272A      3.750796   273A      3.751186   274A      3.752152  
     275A      3.752152   276A      3.752894   277A      3.754254  
     278A      3.754254   279A      3.788115   280A      3.793946  
     281A      3.801350   282A      3.801350   283A      3.808908  
     284A      3.829452   285A      3.829453   286A      3.849629  
     287A      3.849629   288A      3.869844   289A      3.886113  
     290A      3.917017   291A      3.917017   292A      3.940917  
     293A      3.940918   294A      4.031196   295A      4.046650  
     296A      4.053560   297A      4.103549   298A      4.103549  
     299A      4.123625   300A      4.150633   301A      4.162758  
     302A      4.167884   303A      4.167884   304A      4.209345  
     305A      4.243358   306A      4.260275   307A      4.260275  
     308A      4.275146   309A      4.275146   310A      4.316760  
     311A      4.346813   312A      4.346814   313A      4.423355  
     314A      4.423355   315A      4.436409   316A      4.436409  
     317A      4.547818   318A      4.547819   319A      4.626352  
     320A      4.629623   321A      4.641274   322A      4.641404  
     323A      4.672655   324A      4.672655   325A      4.692914  
     326A      4.692915   327A      4.693777   328A      4.693778  
     329A      4.742752   330A      4.742752   331A      4.795443  
     332A      4.795443   333A      4.801156   334A      4.909330  
     335A      4.909330   336A      4.943069   337A      5.013163  
     338A      5.039145   339A      5.125501   340A      5.125502  
     341A      5.136417   342A      5.171793   343A      5.171794  
     344A      5.231220   345A      5.231221   346A      5.237308  
     347A      5.237309   348A      5.246302   349A      5.297994  
     350A      5.332569   351A      5.417667   352A      5.417669  
     353A      5.442844   354A      5.648173   355A      5.648174  
     356A      5.669778   357A      5.669779   358A      5.805305  
     359A      5.805307   360A      5.823593   361A      5.846269  
     362A      5.973225   363A      6.069491   364A      6.069492  
     365A      6.174038   366A      6.214772   367A      6.214772  
     368A      6.313599   369A      6.590284   370A      6.590285  
     371A      6.735682   372A      7.296745   373A     24.196478  
     374A     24.368965   375A     24.368966   376A     24.476439  
     377A     24.476441   378A     25.279863   379A     35.503281  
     380A     35.503282   381A     35.529184   382A     43.725966  
     383A    118.947546  

    Final Occupation by Irrep:
              A 
    DOCC [    34 ]

  Energy converged.

  @DF-RHF Final Energy:  -527.52196547373649

   => Energetics <=

    Nuclear Repulsion Energy =            307.4782760519104272
    One-Electron Energy =               -1450.2125763792328144
    Two-Electron Energy =                 615.2123348535859577
    Total Energy =                       -527.5219654737364863



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -236.2158      Y:    -0.1880      Z:    -0.3257

  Electronic Dipole Moment: [e a0]
     X:   245.3030      Y:     0.1951      Z:     0.3379

  Dipole Moment: [e a0]
     X:     9.0873      Y:     0.0071      Z:     0.0123     Total:     9.0873

  Dipole Moment: [D]
     X:    23.0975      Y:     0.0180      Z:     0.0312     Total:    23.0976


*** tstop() called on g11 at Thu Nov  8 16:45:17 2018
Module time:
	user time   =      75.43 seconds =       1.26 minutes
	system time =       0.99 seconds =       0.02 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =    7783.15 seconds =     129.72 minutes
	system time =     117.67 seconds =       1.96 minutes
	total time  =       2332 seconds =      38.87 minutes

*** tstart() called on g11
*** at Thu Nov  8 16:45:17 2018


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUS8BF32CDB AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11  entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUS8BF32CDB AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 986
    Number of Cartesian functions: 1244
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   383, NAUX =   986
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      34      34     349     349       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -527.5219654737364863 [Eh]
	 Singles Energy            =      -0.0000000000001607 [Eh]
	 Same-Spin Energy          =      -0.4628281801765489 [Eh]
	 Opposite-Spin Energy      =      -1.1973351375475394 [Eh]
	 Correlation Energy        =      -1.6601633177242490 [Eh]
	 Total Energy              =    -529.1821287914607410 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1542760600588496 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4368021650570473 [Eh]
	 SCS Correlation Energy    =      -1.5910782251160576 [Eh]
	 SCS Total Energy          =    -529.1130436988524934 [Eh]
	-----------------------------------------------------------


*** tstop() called on g11 at Thu Nov  8 16:45:23 2018
Module time:
	user time   =      18.20 seconds =       0.30 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    7801.35 seconds =     130.02 minutes
	system time =     118.32 seconds =       1.97 minutes
	total time  =       2338 seconds =      38.97 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -529.18212879146074)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -529.183357115663        0.000000000000        0.000000000000
        2     -529.182128791461        0.770785106104        0.770785106104

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11  entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10, 12 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

X, E_int [kcal/mol]: 5.0     0.770785

CP-corrected interaction energies

        X [Ang]         E_int [kcal/mol]             
-----------------------------------------------------
        2.0            183.227829
        2.1            145.486636
        2.2            114.418298
        2.3             89.151522
        2.4             68.829243
        2.5             52.648515
        2.6             39.886831
        2.7             29.913409
        2.8             22.189719
        2.9             16.263923
        3.0             11.762204
        3.1              8.378933
        3.2              5.866826
        3.3              4.027613
        3.4              2.703752
        3.5              1.770982
        3.6              1.132069
        3.7              0.711556
        3.8              0.451009
        3.9              0.306040
        4.0              0.242717
        4.1              0.235544
        4.2              0.265493
        4.3              0.318551
        4.4              0.384523
        4.5              0.456111
        4.6              0.528278
        4.7              0.597583
        4.8              0.661860
        4.9              0.719805
        5.0              0.770785

    Psi4 stopped on: Thursday, 08 November 2018 04:45PM
    Psi4 wall time for execution: 0:38:57.65

*** Psi4 exiting successfully. Buy a developer a beer!