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   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
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                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test043.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test043.input.21526
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:36:58 2016 

++ ---------   Input file   ---------

 >export MOLCAS_MOLDEN=ON
 >export MOLCAS_THR=2
  &SEWARD  &END
    Title
    Stilbene
    Symmetry
    YZ X
    ChoInput
    thrc
      1.0d-8
    EndChoInput
    Basis set
    C.3-21g....
    C1     0.00   0.58  -2.59   Angstrom
    C2     0.00   0.58  -3.93   Angstrom
    C3     0.00  -0.58  -4.60   Angstrom
    C4     0.00  -1.74  -3.93   Angstrom
    C5     0.00  -1.74  -2.59   Angstrom
    C6     0.00  -0.58  -1.92   Angstrom
    C7     0.00  -0.58  -0.33   Angstrom
    End of basis
    Basis set
    H.3-21g....
    H1     0.00000        1.53398       -2.03933   Angstrom
    H2     0.00000        1.53398       -4.48067   Angstrom
    H3     0.00000       -0.58000       -5.70150   Angstrom
    H4     0.00000       -2.69398       -4.48067   Angstrom
    H5     0.00000       -2.69398       -2.03933   Angstrom
    H6     0.00000       -1.53218        0.22376   Angstrom
    End of basis
  &RASSCF &END
    nActEl
      2 0 0
    Inactive
      21 20  3  3
    Ras2    
      0  0  1  1
    ChoInput
    NoLK
    EndChoInput
    Levshft
      0.2
    Thrs
      1.0D-6 6.0D-6 2.0D-6
    ITERation
      200 50
  &CASPT2 &END
    MAXITER
      25

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

--- Start Module: seward at Fri Oct  7 14:36:59 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:36:59 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Cholesky decomposed two-electron repulsion integrals
                   - CD Threshold:   0.10E-07
 
 Title:
                                            Stilbene                                    
 
 
                   Integrals are discarded if absolute value <: 0.10E-39
                   Integral cutoff threshold is set to       <: 0.10E-39
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Rotation around the x-axis  
                    Reflection in the yz-plane  
 
 
                    Character Table for C2h
 
                             E   C2(x) s(yz)   i  
                    ag       1     1     1     1  yz, Rx
                    bu       1    -1     1    -1  y, z
                    au       1     1    -1    -1  x, I
                    bg       1    -1    -1     1  xy, Rz, xz, Ry
 
                    Unitary symmetry adaptation
 
 
      Basis set label:C.3-21G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       3        X                  
         p       3       2        X                  
      Basis set label:H.3-21G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       2        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      C1               0.000000       1.096041      -4.894391              0.000000       0.580000      -2.590000
        2      C1               0.000000      -1.096041       4.894391              0.000000      -0.580000       2.590000
        3      C2               0.000000       1.096041      -7.426624              0.000000       0.580000      -3.930000
        4      C2               0.000000      -1.096041       7.426624              0.000000      -0.580000       3.930000
        5      C3               0.000000      -1.096041      -8.692740              0.000000      -0.580000      -4.600000
        6      C3               0.000000       1.096041       8.692740              0.000000       0.580000       4.600000
        7      C4               0.000000      -3.288123      -7.426624              0.000000      -1.740000      -3.930000
        8      C4               0.000000       3.288123       7.426624              0.000000       1.740000       3.930000
        9      C5               0.000000      -3.288123      -4.894391              0.000000      -1.740000      -2.590000
       10      C5               0.000000       3.288123       4.894391              0.000000       1.740000       2.590000
       11      C6               0.000000      -1.096041      -3.628274              0.000000      -0.580000      -1.920000
       12      C6               0.000000       1.096041       3.628274              0.000000       0.580000       1.920000
       13      C7               0.000000      -1.096041      -0.623610              0.000000      -0.580000      -0.330000
       14      C7               0.000000       1.096041       0.623610              0.000000       0.580000       0.330000
       15      H1               0.000000       2.898802      -3.853775              0.000000       1.533980      -2.039330
       16      H1               0.000000      -2.898802       3.853775              0.000000      -1.533980       2.039330
       17      H2               0.000000       2.898802      -8.467239              0.000000       1.533980      -4.480670
       18      H2               0.000000      -2.898802       8.467239              0.000000      -1.533980       4.480670
       19      H3               0.000000      -1.096041     -10.774273              0.000000      -0.580000      -5.701500
       20      H3               0.000000       1.096041      10.774273              0.000000       0.580000       5.701500
       21      H4               0.000000      -5.090884      -8.467239              0.000000      -2.693980      -4.480670
       22      H4               0.000000       5.090884       8.467239              0.000000       2.693980       4.480670
       23      H5               0.000000      -5.090884      -3.853775              0.000000      -2.693980      -2.039330
       24      H5               0.000000       5.090884       3.853775              0.000000       2.693980       2.039330
       25      H6               0.000000      -2.895401       0.422845              0.000000      -1.532180       0.223760
       26      H6               0.000000       2.895401      -0.422845              0.000000       1.532180      -0.223760
 
                    ************************************************* 
                    **** InterNuclear Distances / Bohr, Angstrom **** 
                    ************************************************* 
 
     Atom centers         Bohr        Angstrom
   15 H1        1 C1      2.081529        1.101498
   16 H1        2 C1    
   17 H2        3 C2    
   18 H2        4 C2    
   19 H3        5 C3    
   20 H3        6 C3    
   21 H4        7 C4    
   22 H4        8 C4    
   23 H5        9 C5    
   24 H5       10 C5    
   25 H6       13 C7    
   26 H6       14 C7    
   14 C7       13 C7      2.522059        1.334616
    5 C3        3 C2      2.531457        1.339589
    6 C3        4 C2    
    7 C4        5 C3    
    8 C4        6 C3    
   11 C6        1 C1    
   11 C6        9 C5    
   12 C6        2 C1    
   12 C6       10 C5    
    3 C2        1 C1      2.532233        1.340000
    4 C2        2 C1    
    9 C5        7 C4    
   10 C5        8 C4    
   13 C7       11 C6      3.004665        1.590000
   14 C7       12 C6    
   25 H6       16 H1      3.430932        1.815571
   26 H6       15 H1    
   25 H6       14 C7      3.996488        2.114850
   26 H6       13 C7    
   15 H1       11 C6      4.001203        2.117345
   16 H1       12 C6    
   17 H2        5 C3    
   18 H2        6 C3    
   21 H4        5 C3    
   22 H4        6 C3    
   23 H5       11 C6    
   24 H5       12 C6    
   19 H3        3 C2      4.001498        2.117501
   19 H3        7 C4    
   20 H3        4 C2    
   20 H3        8 C4    
   15 H1        3 C2      4.001899        2.117714
   16 H1        4 C2    
   17 H2        1 C1    
   18 H2        2 C1    
   21 H4        9 C5    
   22 H4       10 C5    
   23 H5        7 C4    
   24 H5        8 C4    
    7 C4        3 C2      4.384165        2.320000
    8 C4        4 C2    
    9 C5        1 C1    
   10 C5        2 C1    
    5 C3        1 C1      4.385508        2.320711
    6 C3        2 C1    
    9 C5        5 C3    
   10 C5        6 C3    
   11 C6        3 C2    
   11 C6        7 C4    
   12 C6        4 C2    
   12 C6        8 C4    
   25 H6       11 C6      4.432749        2.345710
   26 H6       12 C6    
   19 H3       17 H2      4.613153        2.441175
   20 H3       18 H2    
   21 H4       19 H3    
   22 H4       20 H3    
   17 H2       15 H1      4.613464        2.441340
   18 H2       16 H1    
   23 H5       21 H4    
   24 H5       22 H4    
   13 C7       12 C6      4.783695        2.531423
   14 C7       11 C6    
   13 C7        1 C1      4.800500        2.540315
   13 C7        9 C5    
   14 C7        2 C1    
   14 C7       10 C5    
   25 H6       23 H5      4.807248        2.543886
   26 H6       24 H5    
   25 H6        2 C1      4.820001        2.550635
   26 H6        1 C1    
   15 H1       14 C7      4.826688        2.554174
   16 H1       13 C7    
    7 C4        1 C1      5.062915        2.679179
    8 C4        2 C1    
    9 C5        3 C2    
   10 C5        4 C2    
   11 C6        5 C3      5.064466        2.680000
   12 C6        6 C3    
   25 H6       12 C6      5.119217        2.708973
   26 H6       11 C6    
   15 H1       13 C7      5.137387        2.718588
   16 H1       14 C7    
   23 H5       13 C7    
   24 H5       14 C7    
   25 H6        9 C5      5.331719        2.821424
   26 H6       10 C5    
   13 C7        2 C1      5.518000        2.920000
   14 C7        1 C1    
 
 
            Nuclear Potential Energy            745.25568740 au
 
 
      Basis set specifications :
      Symmetry species         ag   bu   au   bg 
      Basis functions           61   61   14   14
 
      Cholesky vectors         574  564  305  307
 
 
--- Stop Module:  seward at Fri Oct  7 14:37:07 2016 /rc=0 ---
--- Module seward spent 8 seconds 
*** 
--- Start Module: rasscf at Fri Oct  7 14:37:08 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:37:08 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Had to guess the spin.                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  Warning: no input and no reliable source
  for the spin multiplicity.
  Guess ISPIN=                     1

 *** Detected Cholesky or RI/DF calculation
  BUT user specified value of ThrE will be used. ThrE=   1.000000000000000E-006
 
      Header of the ONEINT file:
      --------------------------
      Stilbene                                                                                                                
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:36:59 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C1         0.00000   0.58000  -2.59000
       2   C2         0.00000   0.58000  -3.93000
       3   C3         0.00000  -0.58000  -4.60000
       4   C4         0.00000  -1.74000  -3.93000
       5   C5         0.00000  -1.74000  -2.59000
       6   C6         0.00000  -0.58000  -1.92000
       7   C7         0.00000  -0.58000  -0.33000
       8   H1         0.00000   1.53398  -2.03933
       9   H2         0.00000   1.53398  -4.48067
      10   H3         0.00000  -0.58000  -5.70150
      11   H4         0.00000  -2.69398  -4.48067
      12   H5         0.00000  -2.69398  -2.03933
      13   H6         0.00000  -1.53218   0.22376
      14   C1         0.00000  -0.58000   2.59000
      15   C2         0.00000  -0.58000   3.93000
      16   C3         0.00000   0.58000   4.60000
      17   C4         0.00000   1.74000   3.93000
      18   C5         0.00000   1.74000   2.59000
      19   C6         0.00000   0.58000   1.92000
      20   C7         0.00000   0.58000   0.33000
      21   H1         0.00000  -1.53398   2.03933
      22   H2         0.00000  -1.53398   4.48067
      23   H3         0.00000   0.58000   5.70150
      24   H4         0.00000   2.69398   4.48067
      25   H5         0.00000   2.69398   2.03933
      26   H6         0.00000   1.53218  -0.22376
      --------------------------------------------
      Nuclear repulsion energy =  745.255687
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons          94
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               47
      Number of active orbitals                  2
      Number of secondary orbitals             101
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4
                                                ag  bu  au  bg
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                         21  20   3   3
      Active orbitals                            0   0   1   1
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   0   1   1
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        40  41  10  10
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 61  61  14  14
 
      CI expansion specifications:
         ----------------------------
 
      Number of configuration state fnc.         2
      Number of determinants                     2
      Number of root(s) required                 1
      Root chosen for geometry opt.              1
      CI root used                               1
      highest root included in the CI            1
      max. size of the explicit Hamiltonian      2
 
      Optimization specifications:
         ----------------------------
 
      RASSCF algorithm: Cholesky
      Maximum number of macro iterations       200
      Maximum number of SX iterations           50
      Threshold for RASSCF energy            0.100E-05
      Threshold for max MO rotation          0.600E-05
      Threshold for max BLB element          0.200E-05
      Level shift parameter                  0.200E+00
      Make Quasi-Newton update
      Orbitals from runfile: guessorb orbitals
      The MO-coefficients are taken from guessorb on runfile
 
      Total molecular charge    0.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            Wave function  control section                                            *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
                          RASSCF iterations: Energy and convergence statistics
                          ----------------------------------------------------
 
      Iter CI   SX   CI       RASSCF       Energy    max ROT   max BLB   max BLB  Level Ln srch  Step   QN    Time(min)
          iter iter root      energy       change     param    element    value    shift minimum  type update     CPU
        1   1   10    1  -533.34115687    0.00E+00   0.23E+00*   8  50 2 -0.28E+00*  0.00   0.00     SX     NO      0.14
        2   1   11    1  -534.01252369   -0.67E+00* -0.25E+00*   3  12 4 -0.10E+00*  0.00   0.00     SX     NO      0.07
        3   1   11    1  -534.10116264   -0.89E-01* -0.17E+00*   3  12 4 -0.33E-01*  0.00   0.00     SX     NO      0.05
        4   1   10    1  -534.11539308   -0.14E-01* -0.77E-01*   3  12 4 -0.89E-02*  0.00   0.00     SX     NO      0.05
        5   1    9    1  -534.11783032   -0.24E-02* -0.38E-01*   2   4 4  0.36E-02*  0.00   1.56     LS    YES      0.03
        6   1    9    1  -534.11821088   -0.38E-03*  0.12E-01*   2   4 4  0.21E-02*  0.00   1.16     QN    YES      0.06
        7   1    8    1  -534.11828440   -0.74E-04*  0.33E-02*   4  13 3 -0.18E-02*  0.00   0.94     QN    YES      0.05
        8   1    7    1  -534.11829685   -0.12E-04* -0.90E-03*   4  13 3 -0.45E-03*  0.00   1.05     QN    YES      0.03
        9   1    7    1  -534.11829761   -0.76E-06  -0.14E-03*   3   5 4  0.90E-04*  0.00   0.88     QN    YES      0.05
       10   1    6    1  -534.11829770   -0.83E-07  -0.53E-04*   2   6 4 -0.31E-04*  0.00   0.98     QN    YES      0.03
       11   1    5    1  -534.11829770   -0.68E-08  -0.16E-04*   2   6 3 -0.11E-04*  0.00   1.25     QN    YES      0.06
       12   1    5    1  -534.11829770   -0.15E-08   0.10E-04*   2   6 3 -0.42E-05*  0.00   1.19     QN    YES      0.04
       13   1    4    1  -534.11829770   -0.23E-09   0.40E-05    4  13 3  0.20E-05*  0.00   1.30     QN    YES      0.03
       14   1    3    1  -534.11829770   -0.35E-10   0.12E-05    3   6 3 -0.43E-06   0.00   1.04     QN    YES      0.06
      Convergence after 14 iterations
       15   1    3    1  -534.11829770   -0.33E-11   0.12E-05    2   5 3  0.23E-06   0.00   1.04     QN    YES      0.04
 
      ************************************************************************************************************************
                                                      Wave function printout:
                       occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
      ************************************************************************************************************************
 
      Note: transformation to natural orbitals
      has been made, which may change the order of the CSFs.
 
      printout of CI-coefficients larger than  0.05 for root  1
      energy=    -534.118298
      conf/sym  3 4     Coeff  Weight
             1  2 0   0.97727 0.95506
             2  0 2  -0.21199 0.04494
 
      Natural orbitals and occupation numbers for root  1
      sym 3:   1.910121
      sym 4:   0.089879
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          94
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               47
      Number of active orbitals                  2
      Number of secondary orbitals             101
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                ag  bu  au  bg
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                         21  20   3   3
      Active orbitals                            0   0   1   1
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   0   1   1
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        40  41  10  10
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 61  61  14  14
 
 
      CI expansion specifications:
      ----------------------------
 
      Number of configuration state fnc.         2
      Number of determinants                     2
      Number of root(s) required                 1
      CI root used                               1
      highest root included in the CI            1
      Root passed to geometry opt.               1
 
 
      Final optimization conditions:
      ------------------------------
 
      Average CI energy                            -534.11829770
      RASSCF energy for state  1                   -534.11829770
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients               0.279E-05
      Max non-diagonal density matrix element     0.124E-05
      Maximum BLB matrix element                  0.226E-06
      (orbital pair   2,   5 in symmetry   3)
      Norm of electronic gradient            0.974E-06
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =       -534.11829770
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: ag 
 
 
      Orbital            1         2         3         4         5         6         7         8         9        10
      Energy      -11.1874  -11.1828  -11.1707  -11.1699  -11.1692  -11.1689  -11.1676   -1.1975   -1.0819   -1.0346
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 C1    1s      0.0037   -0.0079    0.0618   -0.1200   -0.9335   -0.2905   -0.0299    0.1002    0.0343   -0.1115
    2 C1    2s      0.0049   -0.0014    0.0116   -0.0135   -0.0954   -0.0292   -0.0032   -0.1129   -0.0367    0.1202
    3 C1    *s     -0.0364   -0.0020   -0.0578    0.0301    0.0986    0.0419    0.0229   -0.1870   -0.0958    0.2564
    4 C1    2py    -0.0021    0.0001   -0.0004    0.0005    0.0015   -0.0006   -0.0002    0.0614    0.0308    0.0060
    5 C1    *py     0.0241    0.0028    0.0186   -0.0122   -0.0231   -0.0133   -0.0113    0.0186    0.0116   -0.0113
    6 C1    2pz     0.0012   -0.0008   -0.0022    0.0003    0.0009    0.0006   -0.0009    0.0264   -0.0704   -0.0727
    7 C1    *pz    -0.0063   -0.0034    0.0241   -0.0091   -0.0103   -0.0110   -0.0068    0.0136   -0.0014   -0.0058
    8 C2    1s      0.0032   -0.0060   -0.9828    0.0305   -0.0450   -0.0701   -0.0317    0.0934   -0.0571   -0.1285
    9 C2    2s      0.0004   -0.0014   -0.1008    0.0041   -0.0001   -0.0047    0.0021   -0.1068    0.0609    0.1387
   10 C2    *s      0.0091    0.0023    0.1105   -0.0297   -0.0338   -0.0196   -0.0464   -0.1483    0.1362    0.2979
   11 C2    2py     0.0000    0.0003    0.0016    0.0008   -0.0004   -0.0004   -0.0019    0.0559   -0.0483   -0.0113
   12 C2    *py    -0.0093   -0.0046   -0.0285    0.0128    0.0106    0.0086    0.0268    0.0088   -0.0181   -0.0142
   13 C2    2pz     0.0008   -0.0004   -0.0009    0.0007    0.0016    0.0007   -0.0006   -0.0349   -0.0312    0.0551
   14 C2    *pz     0.0001    0.0006    0.0175   -0.0100   -0.0189   -0.0108   -0.0037   -0.0017    0.0131    0.0109
   15 C3    1s      0.0045   -0.0018    0.0270   -0.0342    0.0211    0.0524   -0.9847    0.0916   -0.0973   -0.0190
   16 C3    2s      0.0014   -0.0003    0.0076   -0.0087    0.0026    0.0060   -0.1001   -0.1036    0.1064    0.0206
   17 C3    *s     -0.0147   -0.0024   -0.0491    0.0545    0.0037    0.0091    0.1029   -0.1601    0.1975    0.0426
   18 C3    2py     0.0000   -0.0001    0.0015    0.0014    0.0011   -0.0006    0.0000   -0.0003   -0.0064    0.1082
   19 C3    *py    -0.0007   -0.0019   -0.0120   -0.0113    0.0000    0.0007   -0.0001   -0.0007   -0.0028    0.0034
   20 C3    2pz     0.0003   -0.0002    0.0013   -0.0013    0.0005    0.0011   -0.0016   -0.0649    0.0421    0.0056
   21 C3    *pz    -0.0075   -0.0015   -0.0259    0.0283    0.0039    0.0081    0.0300   -0.0187    0.0076    0.0017
   22 C4    1s      0.0020   -0.0048    0.0440    0.9741   -0.0817   -0.1252   -0.0401    0.0926   -0.0732    0.1090
   23 C4    2s      0.0001   -0.0012    0.0039    0.1002   -0.0090   -0.0078    0.0012   -0.1058    0.0783   -0.1180
   24 C4    *s      0.0116    0.0040    0.0194   -0.1121    0.0077   -0.0333   -0.0451   -0.1466    0.1742   -0.2494
   25 C4    2py     0.0000   -0.0001    0.0010    0.0016   -0.0001    0.0003    0.0019   -0.0557    0.0487    0.0064
   26 C4    *py     0.0087    0.0002    0.0096   -0.0304    0.0009   -0.0130   -0.0267   -0.0106    0.0132   -0.0102
   27 C4    2pz     0.0008   -0.0004   -0.0004    0.0011   -0.0005    0.0017   -0.0006   -0.0343   -0.0195   -0.0749
   28 C4    *pz     0.0025    0.0040    0.0076   -0.0180    0.0026   -0.0203   -0.0029   -0.0006    0.0204   -0.0087
   29 C5    1s      0.0045   -0.0082    0.0509   -0.0989    0.3070   -0.9310   -0.0384    0.0980    0.0078    0.1302
   30 C5    2s      0.0052   -0.0019    0.0061   -0.0153    0.0320   -0.0944   -0.0039   -0.1110   -0.0089   -0.1405
   31 C5    *s     -0.0399    0.0069   -0.0203    0.0620   -0.0258    0.0998    0.0219   -0.1734   -0.0220   -0.3017
   32 C5    2py     0.0019   -0.0002    0.0004   -0.0004    0.0014   -0.0010    0.0001   -0.0610   -0.0285   -0.0128
   33 C5    *py    -0.0228    0.0061   -0.0101    0.0205   -0.0039    0.0264    0.0115   -0.0149    0.0042   -0.0154
   34 C5    2pz     0.0008   -0.0008   -0.0001    0.0021   -0.0001    0.0008   -0.0010    0.0278   -0.0694    0.0524
   35 C5    *pz    -0.0034    0.0053    0.0075   -0.0231   -0.0035   -0.0130   -0.0058    0.0188    0.0165    0.0090
   36 C6    1s     -0.9867    0.0391   -0.0029    0.0016   -0.0021   -0.0050   -0.0047    0.1072    0.0959    0.0194
   37 C6    2s     -0.1012    0.0016   -0.0009    0.0016    0.0026    0.0055    0.0009   -0.1215   -0.1040   -0.0212
   38 C6    *s      0.1086    0.0157    0.0217   -0.0313   -0.0235   -0.0530   -0.0172   -0.1809   -0.1990   -0.0424
   39 C6    2py     0.0001   -0.0006    0.0005    0.0005    0.0027   -0.0013    0.0001   -0.0028   -0.0221    0.1153
   40 C6    *py     0.0000    0.0102    0.0029    0.0030   -0.0246    0.0108   -0.0002    0.0067    0.0125    0.0044
   41 C6    2pz     0.0009   -0.0011   -0.0003    0.0003   -0.0011   -0.0021   -0.0008    0.0624   -0.0403    0.0059
   42 C6    *pz    -0.0159    0.0197   -0.0165    0.0152    0.0175    0.0304    0.0154    0.0052   -0.0024    0.0028
   43 C7    1s      0.0399    0.9861   -0.0045    0.0028   -0.0054   -0.0105   -0.0025    0.0423    0.1684    0.0024
   44 C7    2s      0.0060    0.0947    0.0000   -0.0002    0.0001    0.0003    0.0003   -0.0486   -0.1826   -0.0025
   45 C7    *s     -0.0150   -0.0516    0.0048   -0.0003   -0.0082   -0.0074   -0.0056   -0.0643   -0.3516   -0.0060
   46 C7    2py     0.0002   -0.0008    0.0003    0.0003   -0.0002    0.0000    0.0001   -0.0163   -0.0904    0.0118
   47 C7    *py    -0.0006   -0.0031   -0.0012   -0.0015    0.0043   -0.0009   -0.0005   -0.0086   -0.0281    0.0045
   48 C7    2pz     0.0002   -0.0017    0.0002    0.0005   -0.0003    0.0002    0.0000    0.0057   -0.0369    0.0095
   49 C7    *pz     0.0106    0.0195   -0.0039   -0.0013    0.0047    0.0032    0.0045    0.0025    0.0127    0.0067
   50 H1    1s      0.0008    0.0003   -0.0004    0.0006    0.0020    0.0012    0.0008   -0.0314   -0.0254    0.0530
   51 H1    *s     -0.0055   -0.0031   -0.0045    0.0022   -0.0064   -0.0006    0.0011    0.0024   -0.0151    0.0109
   52 H2    1s      0.0006    0.0003    0.0021   -0.0005    0.0001   -0.0001    0.0000   -0.0268    0.0223    0.0599
   53 H2    *s      0.0012    0.0018   -0.0037   -0.0021   -0.0044   -0.0039   -0.0057    0.0057    0.0066    0.0125
   54 H3    1s     -0.0001   -0.0001   -0.0002    0.0003    0.0003    0.0005    0.0022   -0.0264    0.0382    0.0088
   55 H3    *s     -0.0017   -0.0001   -0.0053    0.0055    0.0005    0.0011   -0.0044    0.0033    0.0032    0.0016
   56 H4    1s      0.0005    0.0000    0.0003   -0.0022    0.0001    0.0001    0.0000   -0.0266    0.0287   -0.0507
   57 H4    *s      0.0012    0.0009    0.0020    0.0031   -0.0006   -0.0062   -0.0058    0.0054    0.0062   -0.0100
   58 H5    1s      0.0004   -0.0003   -0.0006    0.0003    0.0000    0.0022    0.0007   -0.0294   -0.0088   -0.0610
   59 H5    *s     -0.0034    0.0007   -0.0026    0.0047    0.0026   -0.0043    0.0015    0.0019   -0.0056   -0.0128
   60 H6    1s     -0.0002   -0.0038    0.0001   -0.0002    0.0005    0.0001   -0.0002   -0.0185   -0.0764   -0.0013
   61 H6    *s      0.0021    0.0086   -0.0009    0.0000    0.0026    0.0004    0.0000   -0.0075   -0.0149    0.0000
 
 
      Orbital           11        12        13        14        15        16        17        18        19        20
      Energy       -0.9883   -0.8370   -0.8158   -0.7131   -0.6582   -0.6175   -0.5966   -0.5774   -0.5342   -0.4835
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 C1    1s     -0.0822   -0.1013    0.0174    0.0292    0.0011    0.0398    0.0229   -0.0202   -0.0140   -0.0032
    2 C1    2s      0.0882    0.1045   -0.0165   -0.0257   -0.0029   -0.0393   -0.0290    0.0230    0.0178    0.0069
    3 C1    *s      0.1959    0.3276   -0.0664   -0.1196    0.0238   -0.1214   -0.0435    0.0505    0.0180    0.0105
    4 C1    2py    -0.0551    0.0031   -0.1435   -0.1235    0.1251   -0.1552    0.1414    0.0011   -0.0653   -0.2011
    5 C1    *py    -0.0082   -0.0083   -0.0491   -0.0920    0.0490   -0.1619    0.1121    0.0129   -0.0635   -0.2343
    6 C1    2pz     0.0085    0.0749    0.1535   -0.1037   -0.2197   -0.0756    0.1401   -0.0939   -0.1001   -0.0313
    7 C1    *pz    -0.0193    0.0213    0.0440   -0.0615   -0.1178   -0.0980    0.0999   -0.0326   -0.0791   -0.1045
    8 C2    1s      0.0210    0.0786    0.0804   -0.0088   -0.0018   -0.0471    0.0107    0.0243    0.0113    0.0021
    9 C2    2s     -0.0234   -0.0817   -0.0824    0.0140    0.0036    0.0485   -0.0175   -0.0274   -0.0116   -0.0039
   10 C2    *s     -0.0487   -0.2513   -0.2704    0.0100   -0.0108    0.1377    0.0011   -0.0438   -0.0298   -0.0288
   11 C2    2py     0.0523    0.0434   -0.1121   -0.1374    0.0859    0.1490    0.1956    0.0998   -0.0290    0.1896
   12 C2    *py    -0.0040    0.0203   -0.0381   -0.0889    0.0457    0.1533    0.1696    0.0407   -0.0713    0.1967
   13 C2    2pz     0.0928    0.1322   -0.0872    0.0710    0.2227   -0.0239   -0.1574    0.1156    0.0893    0.0567
   14 C2    *pz     0.0102    0.0399   -0.0335    0.0491    0.1180   -0.0613   -0.1150    0.0823    0.0736   -0.0173
   15 C3    1s      0.1143    0.0269   -0.0914    0.0301    0.0045    0.0559    0.0093   -0.0132    0.0095    0.0020
   16 C3    2s     -0.1222   -0.0279    0.0943   -0.0255   -0.0033   -0.0616   -0.0105    0.0105   -0.0140   -0.0032
   17 C3    *s     -0.2893   -0.0884    0.3039   -0.1314   -0.0223   -0.1467   -0.0235    0.0446   -0.0215   -0.0028
   18 C3    2py     0.0183   -0.1933   -0.0512    0.0334   -0.2370   -0.0186   -0.0593   -0.0936    0.0913   -0.1991
   19 C3    *py    -0.0010   -0.0614   -0.0178    0.0154   -0.1222   -0.0109   -0.0232   -0.0510    0.0505   -0.1324
   20 C3    2pz    -0.0167    0.0100   -0.0292    0.2004    0.0595   -0.0385   -0.0159   -0.2031   -0.2145   -0.0532
   21 C3    *pz    -0.0142   -0.0009    0.0050    0.1316    0.0476    0.0196   -0.0045   -0.2113   -0.2200   -0.0620
   22 C4    1s      0.0561   -0.1038    0.0384   -0.0005   -0.0091   -0.0420   -0.0220    0.0327    0.0119   -0.0033
   23 C4    2s     -0.0610    0.1072   -0.0392    0.0056    0.0104    0.0413    0.0281   -0.0353   -0.0147    0.0063
   24 C4    *s     -0.1333    0.3371   -0.1296   -0.0211    0.0189    0.1357    0.0366   -0.0806   -0.0275    0.0203
   25 C4    2py    -0.0531   -0.0083    0.1225    0.1161    0.1418   -0.1646    0.1373    0.0412   -0.1474    0.1754
   26 C4    *py    -0.0059    0.0091    0.0441    0.0807    0.0790   -0.1654    0.1113    0.0794   -0.1065    0.2025
   27 C4    2pz     0.0804   -0.0597   -0.1486    0.1300   -0.1909   -0.1030    0.1310    0.0114    0.1071    0.0513
   28 C4    *pz     0.0123   -0.0121   -0.0526    0.0781   -0.1026   -0.1064    0.0840    0.0297    0.0576    0.0941
   29 C5    1s     -0.0651    0.0726    0.0654    0.0142    0.0139    0.0445   -0.0096   -0.0447   -0.0033    0.0061
   30 C5    2s      0.0691   -0.0752   -0.0665   -0.0104   -0.0131   -0.0455    0.0161    0.0498    0.0058   -0.0097
   31 C5    *s      0.1652   -0.2367   -0.2196   -0.0667   -0.0559   -0.1375   -0.0018    0.0978    0.0224    0.0012
   32 C5    2py     0.0577   -0.0474    0.1331    0.0981    0.1241    0.1113    0.2063    0.0420    0.1074   -0.1881
   33 C5    *py     0.0190   -0.0220    0.0434    0.0772    0.0715    0.1114    0.1761   -0.0251    0.1401   -0.1659
   34 C5    2pz     0.0421   -0.1443    0.1118   -0.1378    0.1743    0.0022   -0.1478    0.0378   -0.1152   -0.0836
   35 C5    *pz     0.0003   -0.0426    0.0352   -0.0778    0.0768   -0.0432   -0.1211    0.0342   -0.0952    0.0010
   36 C6    1s     -0.0810    0.0260   -0.1047    0.0277    0.0071   -0.0645   -0.0104    0.0233    0.0194    0.0014
   37 C6    2s      0.0879   -0.0273    0.1095   -0.0235   -0.0088    0.0694    0.0115   -0.0182   -0.0154   -0.0023
   38 C6    *s      0.1979   -0.0791    0.3376   -0.1154   -0.0181    0.1816    0.0327   -0.0949   -0.0905   -0.0178
   39 C6    2py    -0.0061    0.2060    0.0473    0.0187   -0.2390    0.0006   -0.0696   -0.0518   -0.0337    0.2211
   40 C6    *py     0.0056    0.0702    0.0179    0.0120   -0.1531   -0.0089   -0.0368   -0.0625    0.0097    0.1871
   41 C6    2pz    -0.1181   -0.0136   -0.0392   -0.0878    0.0269   -0.0135   -0.0254   -0.1421   -0.1409    0.0348
   42 C6    *pz    -0.0274    0.0032   -0.0394   -0.0616    0.0417    0.0311   -0.0054   -0.1774   -0.0574    0.0753
   43 C7    1s      0.1481    0.0096    0.0390   -0.0311   -0.0138   -0.0079    0.0061   -0.0123   -0.0108   -0.0033
   44 C7    2s     -0.1592   -0.0087   -0.0433    0.0332    0.0113    0.0088   -0.0065    0.0225    0.0049   -0.0022
   45 C7    *s     -0.3527   -0.0349   -0.1051    0.0939    0.0446    0.0051   -0.0224    0.0116    0.0753    0.0373
   46 C7    2py    -0.1053    0.0372   -0.0422    0.1063   -0.1130    0.0724   -0.0246    0.3416   -0.2332   -0.1476
   47 C7    *py    -0.0283    0.0205   -0.0087    0.0506   -0.0705    0.0545   -0.0157    0.2535   -0.2245   -0.1430
   48 C7    2pz    -0.0917    0.0273   -0.0815    0.0987   -0.0220   -0.0500    0.0053    0.1703    0.1009   -0.0500
   49 C7    *pz    -0.0099    0.0233   -0.0400    0.0385    0.0107   -0.0426    0.0194    0.0436    0.1531   -0.0026
   50 H1    1s      0.0293    0.0919   -0.0388   -0.1132    0.0023   -0.1596    0.1081   -0.0202   -0.0401   -0.1492
   51 H1    *s     -0.0050    0.0435   -0.0256   -0.0658    0.0081   -0.1071    0.0929   -0.0379   -0.0111   -0.1158
   52 H2    1s     -0.0130   -0.0691   -0.0842   -0.0775   -0.0204    0.1365    0.1533   -0.0056   -0.0655    0.1100
   53 H2    *s     -0.0001   -0.0327   -0.0419   -0.0507   -0.0160    0.0850    0.1188    0.0042   -0.0467    0.0931
   54 H3    1s     -0.0621   -0.0238    0.0804   -0.1353   -0.0395   -0.0300    0.0010    0.1528    0.1484    0.0415
   55 H3    *s     -0.0172   -0.0117    0.0414   -0.0839   -0.0261   -0.0059    0.0036    0.1111    0.1224    0.0369
   56 H4    1s     -0.0315    0.0909   -0.0432   -0.0906   -0.0081    0.1652   -0.0997   -0.0626    0.0410   -0.1432
   57 H4    *s     -0.0065    0.0445   -0.0213   -0.0580   -0.0067    0.1090   -0.0814   -0.0357    0.0374   -0.1237
   58 H5    1s      0.0275   -0.0664   -0.0762   -0.0980   -0.0226   -0.1066   -0.1574    0.0290   -0.1018    0.0971
   59 H5    *s      0.0051   -0.0321   -0.0406   -0.0602   -0.0096   -0.0677   -0.1207    0.0002   -0.0681    0.0928
   60 H6    1s     -0.0727   -0.0101   -0.0331   -0.0096    0.0630   -0.0692    0.0177   -0.1411    0.1958    0.0754
   61 H6    *s     -0.0083   -0.0011   -0.0122   -0.0235    0.0450   -0.0765    0.0146   -0.1121    0.1507    0.0522
 
 
      Orbital           21
      Energy       -0.4597
      Occ. No.      2.0000
 
    1 C1    1s     -0.0001
    2 C1    2s     -0.0027
    3 C1    *s      0.0570
    4 C1    2py     0.1014
    5 C1    *py     0.0411
    6 C1    2pz    -0.1416
    7 C1    *pz    -0.1287
    8 C2    1s     -0.0046
    9 C2    2s      0.0085
   10 C2    *s     -0.0132
   11 C2    2py    -0.0369
   12 C2    *py    -0.0698
   13 C2    2pz     0.1499
   14 C2    *pz     0.1200
   15 C3    1s     -0.0040
   16 C3    2s      0.0023
   17 C3    *s      0.0115
   18 C3    2py     0.0396
   19 C3    *py     0.0305
   20 C3    2pz    -0.0973
   21 C3    *pz    -0.1351
   22 C4    1s     -0.0100
   23 C4    2s      0.0134
   24 C4    *s      0.0075
   25 C4    2py    -0.0199
   26 C4    *py     0.0124
   27 C4    2pz     0.1815
   28 C4    *pz     0.1232
   29 C5    1s      0.0081
   30 C5    2s     -0.0078
   31 C5    *s     -0.0071
   32 C5    2py    -0.0148
   33 C5    *py     0.0473
   34 C5    2pz    -0.1774
   35 C5    *pz    -0.1810
   36 C6    1s     -0.0227
   37 C6    2s      0.0137
   38 C6    *s      0.0772
   39 C6    2py    -0.0278
   40 C6    *py    -0.0441
   41 C6    2pz     0.2941
   42 C6    *pz     0.3445
   43 C7    1s     -0.0137
   44 C7    2s      0.0109
   45 C7    *s      0.0088
   46 C7    2py    -0.0011
   47 C7    *py     0.0476
   48 C7    2pz    -0.2881
   49 C7    *pz    -0.2457
   50 H1    1s     -0.0133
   51 H1    *s     -0.0251
   52 H2    1s     -0.0868
   53 H2    *s     -0.0827
   54 H3    1s      0.0906
   55 H3    *s      0.0796
   56 H4    1s     -0.0502
   57 H4    *s     -0.0508
   58 H5    1s     -0.0812
   59 H5    *s     -0.0763
   60 H6    1s     -0.1194
   61 H6    *s     -0.1252
 
 
 
      Molecular orbitals for symmetry species 2: bu 
 
 
      Orbital            1         2         3         4         5         6         7         8         9        10
      Energy      -11.1874  -11.1828  -11.1707  -11.1699  -11.1692  -11.1689  -11.1676   -1.1949   -1.0404   -1.0350
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 C1    1s      0.0036    0.0023    0.0532    0.1188   -0.9448   -0.2540    0.0291   -0.1000    0.0632    0.1229
    2 C1    2s      0.0050    0.0003    0.0105    0.0133   -0.0965   -0.0257    0.0030    0.1124   -0.0678   -0.1326
    3 C1    *s     -0.0415    0.0057   -0.0546   -0.0294    0.0983    0.0391   -0.0209    0.1844   -0.1573   -0.2799
    4 C1    2py    -0.0019   -0.0006   -0.0004   -0.0005    0.0015   -0.0005    0.0002   -0.0610    0.0633    0.0036
    5 C1    *py     0.0236   -0.0001    0.0170    0.0112   -0.0235   -0.0155    0.0110   -0.0223    0.0140    0.0073
    6 C1    2pz     0.0007    0.0003   -0.0022   -0.0004    0.0007    0.0003    0.0011   -0.0313   -0.0785    0.0614
    7 C1    *pz    -0.0047    0.0074    0.0219    0.0112   -0.0095   -0.0099    0.0057   -0.0142    0.0113    0.0095
    8 C2    1s      0.0014    0.0023   -0.9840   -0.0283   -0.0417   -0.0570    0.0284   -0.0968   -0.0740    0.1186
    9 C2    2s     -0.0001    0.0005   -0.1009   -0.0040    0.0002   -0.0038   -0.0023    0.1099    0.0796   -0.1280
   10 C2    *s      0.0119    0.0023    0.1080    0.0309   -0.0334   -0.0190    0.0452    0.1572    0.1811   -0.2736
   11 C2    2py     0.0001   -0.0002    0.0017   -0.0008   -0.0004   -0.0003    0.0019   -0.0580   -0.0656    0.0014
   12 C2    *py    -0.0095    0.0018   -0.0281   -0.0123    0.0109    0.0092   -0.0266   -0.0102   -0.0125    0.0150
   13 C2    2pz     0.0008    0.0001   -0.0010   -0.0007    0.0017    0.0005    0.0006    0.0346   -0.0661   -0.0664
   14 C2    *pz     0.0021    0.0013    0.0165    0.0109   -0.0185   -0.0090    0.0028    0.0045    0.0093   -0.0088
   15 C3    1s      0.0046    0.0012    0.0247    0.0354    0.0235    0.0460    0.9850   -0.0958   -0.1381   -0.0017
   16 C3    2s      0.0014    0.0003    0.0073    0.0088    0.0029    0.0052    0.1001    0.1081    0.1497    0.0018
   17 C3    *s     -0.0139    0.0006   -0.0479   -0.0546    0.0047    0.0113   -0.1030    0.1699    0.3080    0.0054
   18 C3    2py    -0.0001    0.0001    0.0014   -0.0014    0.0010   -0.0007    0.0000    0.0001    0.0010   -0.1086
   19 C3    *py    -0.0005    0.0005   -0.0122    0.0117   -0.0001    0.0012    0.0000   -0.0001    0.0008   -0.0018
   20 C3    2pz     0.0003    0.0002    0.0013    0.0013    0.0006    0.0011    0.0016    0.0672    0.0437    0.0006
   21 C3    *pz    -0.0076   -0.0009   -0.0250   -0.0287    0.0040    0.0087   -0.0298    0.0192    0.0133    0.0007
   22 C4    1s      0.0024    0.0010    0.0395   -0.9747   -0.0870   -0.1179    0.0406   -0.0964   -0.0723   -0.1202
   23 C4    2s      0.0003    0.0001    0.0035   -0.1003   -0.0093   -0.0070   -0.0011    0.1097    0.0775    0.1299
   24 C4    *s      0.0101    0.0044    0.0171    0.1135    0.0072   -0.0357    0.0447    0.1543    0.1785    0.2763
   25 C4    2py     0.0001    0.0001    0.0010   -0.0016    0.0000    0.0004   -0.0019    0.0580    0.0653    0.0034
   26 C4    *py     0.0072    0.0000    0.0088    0.0308   -0.0005   -0.0140    0.0269    0.0086    0.0150    0.0134
   27 C4    2pz     0.0007    0.0003   -0.0005   -0.0010   -0.0004    0.0016    0.0006    0.0344   -0.0667    0.0648
   28 C4    *pz     0.0018    0.0015    0.0069    0.0184    0.0025   -0.0210    0.0028    0.0031    0.0092    0.0090
   29 C5    1s      0.0036    0.0037    0.0418    0.0943    0.2688   -0.9439    0.0335   -0.0995    0.0648   -0.1212
   30 C5    2s      0.0047    0.0009    0.0050    0.0149    0.0280   -0.0961    0.0035    0.1116   -0.0691    0.1309
   31 C5    *s     -0.0331   -0.0117   -0.0160   -0.0639   -0.0201    0.1049   -0.0228    0.1864   -0.1656    0.2758
   32 C5    2py     0.0019   -0.0002    0.0004    0.0004    0.0013   -0.0011   -0.0001    0.0607   -0.0632    0.0034
   33 C5    *py    -0.0188   -0.0041   -0.0074   -0.0214   -0.0011    0.0297   -0.0122    0.0254   -0.0195    0.0116
   34 C5    2pz     0.0011   -0.0002   -0.0001   -0.0023   -0.0001    0.0008    0.0010   -0.0312   -0.0776   -0.0634
   35 C5    *pz    -0.0032    0.0032    0.0059    0.0239   -0.0021   -0.0139    0.0052   -0.0159    0.0103   -0.0099
   36 C6    1s     -0.9873   -0.0141   -0.0012   -0.0019   -0.0021   -0.0036    0.0046   -0.1029    0.1395    0.0008
   37 C6    2s     -0.1012    0.0006   -0.0010   -0.0014    0.0030    0.0054   -0.0009    0.1160   -0.1502   -0.0008
   38 C6    *s      0.1040   -0.0172    0.0228    0.0289   -0.0294   -0.0540    0.0188    0.1718   -0.3138   -0.0036
   39 C6    2py    -0.0004    0.0005    0.0004   -0.0004    0.0024   -0.0015    0.0001    0.0002    0.0011   -0.1168
   40 C6    *py     0.0065   -0.0133    0.0040   -0.0058   -0.0216    0.0126   -0.0015    0.0019   -0.0040   -0.0138
   41 C6    2pz     0.0005    0.0003   -0.0007   -0.0003   -0.0013   -0.0024    0.0009   -0.0700    0.0315    0.0008
   42 C6    *pz    -0.0136   -0.0179   -0.0094   -0.0170    0.0180    0.0361   -0.0149    0.0103   -0.0060    0.0020
   43 C7    1s      0.0150   -0.9875   -0.0018   -0.0004   -0.0013   -0.0042    0.0013   -0.0138    0.0370   -0.0055
   44 C7    2s      0.0035   -0.1035    0.0003   -0.0002    0.0000    0.0002   -0.0003    0.0151   -0.0383    0.0050
   45 C7    *s     -0.0217    0.1221   -0.0012    0.0099    0.0007   -0.0090    0.0061    0.0204   -0.0823    0.0223
   46 C7    2py     0.0001   -0.0032    0.0002   -0.0003    0.0003   -0.0002    0.0000   -0.0025    0.0100   -0.0152
   47 C7    *py    -0.0073    0.0351   -0.0026    0.0074    0.0051   -0.0007    0.0014    0.0054   -0.0021    0.0052
   48 C7    2pz    -0.0005   -0.0009   -0.0007   -0.0002   -0.0003   -0.0007    0.0000   -0.0272    0.0629    0.0060
   49 C7    *pz     0.0058    0.0096    0.0018    0.0017    0.0043    0.0074   -0.0023    0.0109    0.0108    0.0074
   50 H1    1s      0.0006   -0.0006   -0.0002   -0.0008    0.0020    0.0010   -0.0007    0.0299   -0.0310   -0.0595
   51 H1    *s     -0.0036   -0.0029   -0.0041   -0.0018   -0.0060    0.0015   -0.0013   -0.0004   -0.0084   -0.0088
   52 H2    1s      0.0006   -0.0002    0.0022    0.0005    0.0001   -0.0001    0.0000    0.0279    0.0335   -0.0554
   53 H2    *s      0.0015   -0.0005   -0.0037    0.0021   -0.0045   -0.0036    0.0056   -0.0048    0.0072   -0.0121
   54 H3    1s     -0.0002   -0.0001   -0.0002   -0.0003    0.0003    0.0005   -0.0022    0.0276    0.0624    0.0008
   55 H3    *s     -0.0018   -0.0004   -0.0051   -0.0057    0.0004    0.0012    0.0045   -0.0033    0.0107    0.0002
   56 H4    1s      0.0004   -0.0001    0.0003    0.0022    0.0000    0.0000    0.0000    0.0277    0.0328    0.0559
   57 H4    *s      0.0008   -0.0004    0.0018   -0.0030   -0.0010   -0.0063    0.0058   -0.0055    0.0079    0.0115
   58 H5    1s      0.0005   -0.0005   -0.0004   -0.0004   -0.0001    0.0023   -0.0006    0.0294   -0.0315    0.0569
   59 H5    *s     -0.0024    0.0004   -0.0018   -0.0050    0.0030   -0.0033   -0.0016    0.0013   -0.0118    0.0116
   60 H6    1s      0.0004    0.0005   -0.0004    0.0003    0.0006   -0.0003   -0.0001    0.0028   -0.0120    0.0113
   61 H6    *s     -0.0022   -0.0085   -0.0008    0.0016   -0.0012   -0.0003    0.0006   -0.0041    0.0024    0.0130
 
 
      Orbital           11        12        13        14        15        16        17        18        19        20
      Energy       -0.8525   -0.8390   -0.7561   -0.7229   -0.6507   -0.6132   -0.6074   -0.5879   -0.4946   -0.4915
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 C1    1s      0.0922   -0.0348    0.0351   -0.0110   -0.0215   -0.0636   -0.0162   -0.0119   -0.0015    0.0005
    2 C1    2s     -0.0963    0.0358   -0.0324    0.0145    0.0209    0.0698    0.0135    0.0084   -0.0001    0.0028
    3 C1    *s     -0.2758    0.1216   -0.1519    0.0207    0.0767    0.1523    0.0700    0.0471   -0.0190    0.0003
    4 C1    2py    -0.0449   -0.0708   -0.1349   -0.0910    0.1313   -0.0892    0.1947    0.1141   -0.0061   -0.1910
    5 C1    *py    -0.0130   -0.0247   -0.0582   -0.0692    0.0870   -0.0049    0.1655    0.1287    0.0641   -0.2171
    6 C1    2pz     0.0239    0.1770    0.0321   -0.1364   -0.1426    0.0493    0.0300    0.1620    0.2370   -0.0031
    7 C1    *pz    -0.0044    0.0525    0.0267   -0.0966   -0.0436    0.0363    0.0601    0.1140    0.1921   -0.0656
    8 C2    1s     -0.0243    0.1041    0.0243    0.0078    0.0236    0.0404    0.0228    0.0340    0.0003    0.0009
    9 C2    2s      0.0265   -0.1075   -0.0241   -0.0033   -0.0263   -0.0414   -0.0211   -0.0418   -0.0031   -0.0033
   10 C2    *s      0.0556   -0.3414   -0.0674   -0.0603   -0.0557   -0.1239   -0.0786   -0.0704    0.0102   -0.0164
   11 C2    2py    -0.0774   -0.0465   -0.1304   -0.0688    0.1238   -0.1322   -0.1458    0.1541   -0.0066    0.2053
   12 C2    *py    -0.0183   -0.0025   -0.0764   -0.0528    0.0609   -0.1443   -0.1334    0.1104    0.0498    0.2231
   13 C2    2pz    -0.1540   -0.0142   -0.0547    0.1616    0.1767    0.0378    0.0411   -0.1308   -0.2286    0.0270
   14 C2    *pz    -0.0561   -0.0142   -0.0027    0.0788    0.1070    0.0522    0.0603   -0.0883   -0.1695   -0.0371
   15 C3    1s     -0.0829   -0.0677   -0.0246    0.0286   -0.0207   -0.0366   -0.0427   -0.0074   -0.0021   -0.0004
   16 C3    2s      0.0854    0.0698    0.0276   -0.0258    0.0197    0.0358    0.0503    0.0056    0.0059    0.0002
   17 C3    *s      0.2697    0.2198    0.0702   -0.1146    0.0733    0.1182    0.0969    0.0279    0.0098    0.0036
   18 C3    2py     0.1045   -0.1568    0.0688   -0.0860   -0.2253    0.0930   -0.0141   -0.0275   -0.0069   -0.2273
   19 C3    *py     0.0301   -0.0500    0.0317   -0.0423   -0.1145    0.0445   -0.0070   -0.0093   -0.0045   -0.1448
   20 C3    2pz    -0.0283   -0.0262    0.0503    0.1448   -0.0957   -0.1622    0.1630   -0.1128    0.2142   -0.0088
   21 C3    *pz     0.0076    0.0011    0.0298    0.0964   -0.0856   -0.1701    0.0967   -0.1118    0.2586   -0.0102
   22 C4    1s      0.0838   -0.0458    0.0574   -0.0186    0.0216    0.0467    0.0188   -0.0019   -0.0057   -0.0004
   23 C4    2s     -0.0862    0.0478   -0.0572    0.0223   -0.0245   -0.0531   -0.0152    0.0058    0.0040    0.0033
   24 C4    *s     -0.2806    0.1414   -0.1966    0.0535   -0.0517   -0.1026   -0.0787   -0.0029    0.0326    0.0100
   25 C4    2py     0.0598    0.0746    0.1081    0.1030    0.1065   -0.0951    0.2044    0.1128    0.0335    0.2061
   26 C4    *py    -0.0003    0.0248    0.0730    0.0603    0.0763   -0.0344    0.1786    0.1190   -0.0220    0.2253
   27 C4    2pz    -0.0663   -0.1668    0.0607   -0.0019   -0.2069    0.0254    0.0764    0.1792   -0.1979   -0.0054
   28 C4    *pz    -0.0322   -0.0535    0.0379    0.0114   -0.1049    0.0371    0.0857    0.1330   -0.1397    0.0527
   29 C5    1s      0.0042    0.1055   -0.0200    0.0432   -0.0212   -0.0283   -0.0247   -0.0238    0.0079   -0.0015
   30 C5    2s     -0.0058   -0.1095    0.0254   -0.0420    0.0243    0.0269    0.0243    0.0307   -0.0094   -0.0019
   31 C5    *s      0.0108   -0.3334    0.0228   -0.1512    0.0266    0.0960    0.0838    0.0405   -0.0471    0.0106
   32 C5    2py     0.0682    0.0348    0.1357    0.1007    0.1121   -0.1578   -0.1256    0.1446   -0.0133   -0.1960
   33 C5    *py     0.0311    0.0036    0.0521    0.0762    0.0194   -0.1486   -0.1096    0.1199   -0.0685   -0.2077
   34 C5    2pz     0.1635   -0.0057    0.0155   -0.0617    0.2397    0.0311   -0.0002   -0.1728    0.1892   -0.0164
   35 C5    *pz     0.0449    0.0013   -0.0066   -0.0316    0.1317    0.0750    0.0322   -0.1049    0.1725    0.0477
   36 C6    1s     -0.0700   -0.0597   -0.0261    0.0155    0.0027    0.0305    0.0536    0.0093   -0.0088    0.0007
   37 C6    2s      0.0702    0.0614    0.0330   -0.0140   -0.0010   -0.0297   -0.0608   -0.0080    0.0116   -0.0007
   38 C6    *s      0.2225    0.1917    0.0872   -0.0623    0.0016   -0.0833   -0.1538   -0.0299    0.0663   -0.0079
   39 C6    2py    -0.1175    0.1683   -0.0219   -0.0040   -0.2329    0.1259   -0.0242   -0.0077    0.0279    0.2152
   40 C6    *py    -0.0387    0.0595   -0.0158    0.0053   -0.1660    0.1027   -0.0154    0.0208    0.0312    0.1547
   41 C6    2pz     0.0762    0.0417   -0.1757   -0.0750   -0.0786   -0.1358    0.1570   -0.0887   -0.1397    0.0104
   42 C6    *pz     0.0446    0.0137   -0.1401   -0.0393   -0.0921   -0.1583    0.0923   -0.0877   -0.2110    0.0180
   43 C7    1s     -0.0887   -0.0219    0.1216   -0.0582    0.0441    0.0117   -0.0282   -0.0139    0.0330    0.0024
   44 C7    2s      0.0900    0.0214   -0.1237    0.0579   -0.0446   -0.0104    0.0278    0.0137   -0.0315   -0.0016
   45 C7    *s      0.2668    0.0668   -0.3908    0.2052   -0.1274   -0.0345    0.1026    0.0589   -0.1075   -0.0178
   46 C7    2py    -0.0851    0.0258    0.1358   -0.1453    0.0066   -0.0879    0.0039   -0.0848   -0.0567    0.0237
   47 C7    *py    -0.0263    0.0230    0.0680   -0.0959    0.0166   -0.1095    0.0050   -0.0873   -0.0800    0.0228
   48 C7    2pz    -0.0523   -0.0777    0.0254    0.1310    0.0593    0.1878   -0.0727    0.1223    0.1686   -0.0163
   49 C7    *pz    -0.0038   -0.0372   -0.0111    0.0871    0.0273    0.1035   -0.0558    0.0781    0.1029   -0.0117
   50 H1    1s     -0.0825    0.0398   -0.0706   -0.0861    0.0480    0.0168    0.1405    0.1244    0.0843   -0.1398
   51 H1    *s     -0.0375    0.0185   -0.0378   -0.0634    0.0294   -0.0172    0.0997    0.0828    0.0607   -0.1121
   52 H2    1s      0.0216   -0.0891   -0.0637   -0.0824   -0.0106   -0.1257   -0.1182    0.0986    0.0874    0.1330
   53 H2    *s      0.0076   -0.0434   -0.0333   -0.0520   -0.0025   -0.0798   -0.0810    0.0866    0.0751    0.1109
   54 H3    1s      0.0708    0.0601   -0.0069   -0.1019    0.0767    0.1400   -0.0630    0.0832   -0.1704    0.0077
   55 H3    *s      0.0347    0.0295   -0.0061   -0.0608    0.0489    0.0922   -0.0595    0.0602   -0.1448    0.0067
   56 H4    1s     -0.0669    0.0411   -0.1093   -0.0325   -0.0131   -0.0015   -0.1586   -0.1239    0.0635   -0.1426
   57 H4    *s     -0.0336    0.0188   -0.0584   -0.0219   -0.0021    0.0128   -0.1127   -0.0941    0.0524   -0.1200
   58 H5    1s      0.0089   -0.0905   -0.0436   -0.0975    0.0333    0.1282    0.0955   -0.1160    0.0784    0.1338
   59 H5    *s      0.0112   -0.0418   -0.0377   -0.0527    0.0132    0.0859    0.0655   -0.0946    0.0655    0.1126
   60 H6    1s      0.0919   -0.0176   -0.1532    0.1626   -0.0275    0.0994   -0.0087    0.0882    0.0534   -0.0044
   61 H6    *s      0.0480   -0.0175   -0.0823    0.1018   -0.0149    0.0686   -0.0165    0.0489    0.0406    0.0243
 
 
 
      Molecular orbitals for symmetry species 3: au 
 
 
      Orbital            1         2         3         4
      Energy       -0.5365   -0.3595   -0.3527    0.0000
      Occ. No.      2.0000    2.0000    2.0000    1.9101
 
    1 C1    2px     0.1893   -0.1408   -0.2346   -0.0613
    2 C1    *px     0.1739   -0.1677   -0.2764   -0.0721
    3 C2    2px     0.1800    0.1331   -0.2398   -0.0035
    4 C2    *px     0.1646    0.1520   -0.2796   -0.0089
    5 C3    2px     0.1739    0.2820   -0.0070    0.0435
    6 C3    *px     0.1555    0.3322   -0.0080    0.0702
    7 C4    2px     0.1788    0.1483    0.2315    0.0016
    8 C4    *px     0.1628    0.1718    0.2701    0.0043
    9 C5    2px     0.1881   -0.1274    0.2417   -0.0593
   10 C5    *px     0.1738   -0.1553    0.2825   -0.0829
   11 C6    2px     0.1916   -0.2674    0.0090   -0.0039
   12 C6    *px     0.1729   -0.2995    0.0128   -0.0381
   13 C7    2px     0.0151   -0.0245    0.0029    0.4754
   14 C7    *px    -0.0068    0.0059   -0.0002    0.5158
 
 
 
      Molecular orbitals for symmetry species 4: bg 
 
 
      Orbital            1         2         3         4
      Energy       -0.5365   -0.3607   -0.3528    0.0000
      Occ. No.      2.0000    2.0000    2.0000    0.0899
 
    1 C1    2px     0.1863    0.1208   -0.2412   -0.0566
    2 C1    *px     0.1683    0.1394   -0.2819   -0.0617
    3 C2    2px     0.1791   -0.1463   -0.2328    0.0099
    4 C2    *px     0.1632   -0.1688   -0.2721    0.0166
    5 C3    2px     0.1761   -0.2748    0.0064    0.0458
    6 C3    *px     0.1594   -0.3191    0.0081    0.0635
    7 C4    2px     0.1784   -0.1384    0.2383    0.0027
    8 C4    *px     0.1625   -0.1603    0.2773    0.0102
    9 C5    2px     0.1853    0.1300    0.2352   -0.0661
   10 C5    *px     0.1675    0.1513    0.2773   -0.0767
   11 C6    2px     0.1933    0.2715   -0.0041   -0.0266
   12 C6    *px     0.1792    0.3132   -0.0090   -0.1066
   13 C7    2px     0.0275    0.0548    0.0002    0.6839
   14 C7    *px     0.0136    0.0532    0.0122    0.7319

      Von Neumann Entropy (Root  1) =  0.26450
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C1      C2      C3      C4      C5      C6      C7      H1      H2      H3      H4      H5    
      1s     1.9887  1.9886  1.9886  1.9886  1.9887  1.9887  1.9880  0.4669  0.4640  0.4639  0.4640  0.4636
      2s     0.4046  0.4057  0.4048  0.4056  0.4052  0.4025  0.3883  0.0000  0.0000  0.0000  0.0000  0.0000
      2px    0.4233  0.4131  0.4183  0.4131  0.4210  0.4184  0.4332  0.0000  0.0000  0.0000  0.0000  0.0000
      2pz    0.6388  0.6381  0.5898  0.6389  0.6397  0.5539  0.5324  0.0000  0.0000  0.0000  0.0000  0.0000
      2py    0.6038  0.6075  0.6543  0.6074  0.6026  0.6623  0.6027  0.0000  0.0000  0.0000  0.0000  0.0000
      *s     0.8657  0.8553  0.8605  0.8561  0.8660  0.7986  0.8998  0.2911  0.2966  0.2985  0.2972  0.2994
      *px    0.5869  0.5808  0.5889  0.5808  0.5896  0.5676  0.5652  0.0000  0.0000  0.0000  0.0000  0.0000
      *pz    0.2913  0.2898  0.5203  0.2920  0.2809  0.4342  0.3325  0.0000  0.0000  0.0000  0.0000  0.0000
      *py    0.4415  0.4485  0.2145  0.4474  0.4386  0.2491  0.4319  0.0000  0.0000  0.0000  0.0000  0.0000
      Total  6.2447  6.2274  6.2400  6.2299  6.2322  6.0752  6.1740  0.7580  0.7606  0.7623  0.7612  0.7631
 
      N-E   -0.2447 -0.2274 -0.2400 -0.2299 -0.2322 -0.0752 -0.1740  0.2420  0.2394  0.2377  0.2388  0.2369
 
             H6    
      1s     0.4653
      2s     0.0000
      2px    0.0000
      2pz    0.0000
      2py    0.0000
      *s     0.3061
      *px    0.0000
      *pz    0.0000
      *py    0.0000
      Total  0.7713
 
      N-E    0.2287
 
      Total electronic charge=   96.000000
 
      Total            charge=    0.000000
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    0.0000           Total=    0.0000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -92.8435              XY=    0.0000              XZ=    0.0000              YY=  -72.0164
                    YZ=   -0.2357              ZZ=  -72.3090
      In traceless form (Debye*Ang)
                    XX=  -20.6809              XY=    0.0000              XZ=    0.0000              YY=   10.5599
                    YZ=   -0.3535              ZZ=   10.1210
      Average orbitals are written to the RASORB           file
      Natural orbitals for root   1 are written to the RASORB.1         file
      Spin density orbitals for root   1 are written to the SPDORB.1         file
 
--- Stop Module:  rasscf at Fri Oct  7 14:37:25 2016 /rc=0 ---
--- Module rasscf spent 17 seconds 
*** 
--- Start Module: caspt2 at Fri Oct  7 14:37:26 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module CASPT2 with 2000 MB of memory
                                              at 14:37:26 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          66
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max number of electrons in RAS3 space      0
      Number of inactive orbitals               33
      Number of active orbitals                  2
      Number of secondary orbitals             101
      Spin quantum number                      0.0
      State symmetry                             1
      Number of configuration state fnc.         2
      Number of root(s) available                1
      Root passed to geometry opt.               1
      A file JOBMIX will be created.
      This is a CASSCF reference function
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                ag  bu  au  bg
      Frozen orbitals                            7   7   0   0
      Inactive orbitals                         14  13   3   3
      Active orbitals                            0   0   1   1
      Secondary orbitals                        40  41  10  10
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 61  61  14  14
 
 
      Type of  Fock operator to use: STANDARD
      Type of HZERO operator to use: STANDARD IPEA           
      The CANONICAL keyword was not used in the RASSCF program.
      Therefore, input orbitals should be transformed.
      The input orbitals and the CI vector will be transformed.
 
--------------------------------------------------------------------------------
 Estimated memory requirements:
  POLY3 :                   100056
  MKRHS :                   478360
  SIGMA :                   935208
  DIADNS:                   702072
  PRPCTL:                  1660742
 Available workspace:    262141865
 
********************************************************************************
 Multistate initialization phase begins for group   1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
  Multi-state initialization phase finished.
********************************************************************************
Compute H0 matrices for state   1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
  H0 matrices have been computed.
 
********************************************************************************
  CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
  Total nr of CASPT2 parameters:
   Before reduction:     1783380
   After  reduction:     1772827
 
 The contributions to the second order correlation energy in atomic units.
-----------------------------------------------------------------------------------------------------------------------------
  IT.      VJTU        VJTI        ATVX        AIVX        VJAI        BVAT        BJAT        BJAI        TOTAL       RNORM  
-----------------------------------------------------------------------------------------------------------------------------
   1     0.000000   -0.001138    0.000000   -0.027443   -0.008876   -0.002115   -0.028571   -1.097085   -1.165227    0.005290
   2     0.000000   -0.001168    0.000000   -0.027723   -0.008988   -0.002125   -0.028669   -1.097481   -1.166153    0.000655
   3     0.000000   -0.001168    0.000000   -0.027721   -0.008987   -0.002125   -0.028666   -1.097465   -1.166131    0.000134
   4     0.000000   -0.001168    0.000000   -0.027717   -0.008985   -0.002125   -0.028664   -1.097459   -1.166118    0.000025
   5     0.000000   -0.001168    0.000000   -0.027717   -0.008985   -0.002125   -0.028664   -1.097459   -1.166118    0.000005
-------------------------------------------------------------------------------------------------------------------
 
  FINAL CASPT2 RESULT:
 
      Reference energy:        -534.1182977036
      E2 (Non-variational):      -1.1661185542
      E2 (Variational):          -1.1661185273
      Total energy:            -535.2844162310
      Residual norm:              0.0000006729
      Reference weight:           0.68169
 
      Contributions to the CASPT2 correlation energy
      Active & Virtual Only:         -0.0021250661
      One Inactive Excited:          -0.0563811935
      Two Inactive Excited:          -1.1076122946
 
 
----------------------------------------------------------------------------------------------------
 Report on small energy denominators, large coefficients, and large energy contributions.
Denominators, etc.
CASE  SYMM ACTIVE-MIX  NON-ACTIVE INDICES          DENOMINATOR     RHS VALUE       COEFFICIENT     CONTRIBUTION
BJAIP    1  Se3.006 In3.002 Se3.006 In3.002         1.07329458      0.03533316     -0.03371303     -0.00119119
BJAIP    1  Se4.006 In3.002 Se4.006 In3.002         1.08104437      0.03385867     -0.03267923     -0.00110648
BJAIP    1  Se3.005 In3.003 Se3.005 In3.003         1.02380234      0.03545717     -0.03463345     -0.00122800
BJAIP    1  Se4.005 In3.003 Se4.005 In3.003         1.02261077      0.03393973     -0.03318890     -0.00112642
BJAIP    1  Se3.006 In4.002 Se3.006 In4.002         1.07569014      0.03373675     -0.03136489     -0.00105815
BJAIP    1  Se4.006 In4.002 Se4.006 In4.002         1.08343994      0.03455674     -0.03296308     -0.00113910
BJAIP    1  Se3.005 In4.003 Se3.005 In4.003         1.02412768      0.03396071     -0.03316062     -0.00112616
BJAIP    1  Se4.005 In4.003 Se4.005 In4.003         1.02293611      0.03511960     -0.03433239     -0.00120574
BJAIP    2  Se3.005 In3.001 Se4.005 In4.001         1.39078757     -0.03927987      0.02834812     -0.00111351
BJAIP    2  Se3.006 In3.001 Se4.006 In4.001         1.43115682     -0.03900473      0.02749376     -0.00107239
BJAIP    2  Se3.005 In3.002 Se4.005 In4.002         1.03799800      0.04330819     -0.04226452     -0.00183040
BJAIP    2  Se3.006 In3.002 Se4.006 In4.002         1.07836726      0.06627920     -0.06285718     -0.00416612
BJAIP    2  Se3.005 In3.003 Se4.005 In4.003         1.02336923     -0.06695503      0.06542527     -0.00438055
BJAIP    2  Se3.006 In3.003 Se4.006 In4.003         1.06373848     -0.04264782      0.04078793     -0.00173952
BJAIM    1  Se3.005 In3.002 Se3.006 In3.003         1.04854846      0.04924445     -0.04767501     -0.00234773
BJAIM    1  Se4.005 In3.002 Se4.006 In3.003         1.05182757      0.04849700     -0.04729246     -0.00229354
BJAIM    1  Se3.005 In4.002 Se3.006 In4.003         1.04990891     -0.04742083      0.04516855     -0.00214193
BJAIM    1  Se4.005 In4.002 Se4.006 In4.003         1.05318803     -0.04902184      0.04747298     -0.00232721
BJAIM    2  Se3.006 In3.003 Se4.005 In4.002         1.04915046      0.04369699     -0.04165003     -0.00181998
BJAIM    2  Se3.005 In3.003 Se4.006 In4.002         1.05362114     -0.04808572      0.04658277     -0.00223997
BJAIM    2  Se3.006 In3.002 Se4.005 In4.003         1.04811535      0.04829387     -0.04676745     -0.00225858
BJAIM    2  Se3.005 In3.002 Se4.006 In4.003         1.05258603     -0.04467292      0.04352940     -0.00194459
 
********************************************************************************
  CASPT2 PROPERTY SECTION
--------------------------------------------------------------------------------
 
 
      Mulliken population Analysis:
      -----------------------------
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C1      C2      C3      C4      C5      C6      C7      H1      H2      H3      H4      H5    
      1s     1.9887  1.9886  1.9886  1.9886  1.9887  1.9887  1.9880  0.4665  0.4637  0.4635  0.4637  0.4632
      2s     0.4065  0.4076  0.4068  0.4076  0.4071  0.4044  0.3906  0.0000  0.0000  0.0000  0.0000  0.0000
      2px    0.4276  0.4177  0.4227  0.4177  0.4254  0.4230  0.4342  0.0000  0.0000  0.0000  0.0000  0.0000
      2pz    0.6391  0.6384  0.5911  0.6393  0.6400  0.5549  0.5344  0.0000  0.0000  0.0000  0.0000  0.0000
      2py    0.6047  0.6084  0.6544  0.6083  0.6035  0.6623  0.6042  0.0000  0.0000  0.0000  0.0000  0.0000
      *s     0.8641  0.8537  0.8587  0.8544  0.8644  0.7973  0.8980  0.2922  0.2975  0.2993  0.2981  0.3003
      *px    0.5824  0.5768  0.5844  0.5767  0.5852  0.5637  0.5646  0.0000  0.0000  0.0000  0.0000  0.0000
      *pz    0.2907  0.2896  0.5171  0.2918  0.2806  0.4311  0.3319  0.0000  0.0000  0.0000  0.0000  0.0000
      *py    0.4394  0.4462  0.2152  0.4452  0.4364  0.2493  0.4299  0.0000  0.0000  0.0000  0.0000  0.0000
      Total  6.2433  6.2270  6.2389  6.2295  6.2314  6.0747  6.1758  0.7587  0.7612  0.7629  0.7618  0.7636
 
      N-E   -0.2433 -0.2270 -0.2389 -0.2295 -0.2314 -0.0747 -0.1758  0.2413  0.2388  0.2371  0.2382  0.2364
 
             H6    
      1s     0.4650
      2s     0.0000
      2px    0.0000
      2pz    0.0000
      2py    0.0000
      *s     0.3062
      *px    0.0000
      *pz    0.0000
      *py    0.0000
      Total  0.7711
 
      N-E    0.2289
 
      Total electronic charge=   96.000000
 
      Total            charge=    0.000000
 
      Expectation values of various properties:
      -----------------------------------------
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    0.0000           Total=    0.0000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -92.7919              XY=    0.0000              XZ=    0.0000              YY=  -72.4402
                    YZ=   -0.2312              ZZ=  -72.6545
      In traceless form (Debye*Ang)
                    XX=  -20.2445              XY=    0.0000              XZ=    0.0000              YY=   10.2830
                    YZ=   -0.3468              ZZ=    9.9615
 
  Total CASPT2 energies:
      CASPT2 Root  1     Total energy:   -535.28441623
 
      ********************************************************************************
      CASPT2 TIMING INFO:             CPU(s)          I/O(s)  
        Inizialization                    2.71            0.95
        CASPT2 equations                270.60           17.93
        Properties                        4.15            0.31
        Gradient/MS coupling              0.00            0.00
       Total time                       277.46           19.19
 
  A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
 
  The CI coefficients for the MIXED state nr.   1
--------------------------------------------------------------------------------
 CI COEFFICIENTS LARGER THAN 0.50D-01
  Occupation of active orbitals, and spin coupling
  of open shells. (u,d: Spin up or down).
  SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
   Conf   SGUGA info Occupation       Coef       Weight                         
  
      1 ( 1:1:  1/  1)    2 0            0.977272         0.955060
      2 ( 3:1:  1/  1)    0 2           -0.211990         0.044940
 
 
  Memory allocation map at Finish
  ---------------------
 
  FldNam   VarTyp            ID            Length             iPos
  - - - - - - - - - - - - - - - - - - - - - - - - -
  LCI       REAL            103                  2            2772910
  - - - - - - - - - - - - - - - - - - - - - - - - -
--- Stop Module:  caspt2 at Fri Oct  7 14:37:47 2016 /rc=0 ---
--- Module caspt2 spent 21 seconds 

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:37:47 2016 /rc=0 ---
--- Module auto spent 49 seconds