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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         = test011.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test011.input.4127
  |   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 14:26:43 2016 

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

  &SEWARD &END
    Title
    Methane molecule
    Symmetry
    xy yz
    Basis set
    C..... / inline
      6.0 2
      9    9
      5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490
      .51190000 .15659000
      1. 0. 0. 0. 0. 0. 0. 0. 0.
      0. 1. 0. 0. 0. 0. 0. 0. 0.
      0. 0. 1. 0. 0. 0. 0. 0. 0.
      0. 0. 0. 1. 0. 0. 0. 0. 0.
      0. 0. 0. 0. 1. 0. 0. 0. 0.
      0. 0. 0. 0. 0. 1. 0. 0. 0.
      0. 0. 0. 0. 0. 0. 1. 0. 0.
      0. 0. 0. 0. 0. 0. 0. 1. 0.
      0. 0. 0. 0. 0. 0. 0. 0. 1.
      5    5
      18.841800 4.1592400 1.2067100 .38554000 .12194000
      1. 0. 0. 0. 0.
      0. 1. 0. 0. 0.
      0. 0. 1. 0. 0.
      0. 0. 0. 1. 0.
      0. 0. 0. 0. 1.
      3    3
      1.2838000 .34400000 .09220000
      1. 0. 0.
      0. 1. 0.
      0. 0. 1.
    C  0.000000  0.000000  0.000000
    End of basis
    Basis set
    H..... / inline
      1.0 1
      6    6
      82.636374 12.409558 2.8238540 .79767000 .25805300 .08989100
      1. 0. 0. 0. 0. 0.
      0. 1. 0. 0. 0. 0.
      0. 0. 1. 0. 0. 0.
      0. 0. 0. 1. 0. 0.
      0. 0. 0. 0. 1. 0.
      0. 0. 0. 0. 0. 1.
      3    3
      1.6625000 .41560000 .10390000
      1. 0. 0.
      0. 1. 0.
      0. 0. 1.
    H    1.190   1.190   1.190
    End of basis
  &SCF &END
    Title
    Methane molecule, start orbitals
    ITERATIONS
      20, 20
    Occupied
      2 1 1 1
  &MOTRA &END
    Title
    Methane molecule.
    LumOrb
  &GUGA &END
    Title
    Methane molecule.
    Electrons
      8
    Spin
      1
    Symmetry
      4
    Inactive
      1    1    1    1
    Active
      0    0    0    0
    CiAll
      1
  &MRCI &END
    Title
    Methane molecule
    SDCI
 >>RM $Project.OrdInt
 >>LINK -force $Project.OneInt  ONE001
 >>LINK -force $Project.OneInt  ONE002
 >>LINK -force $Project.RunFile RUN001
 >>LINK -force $Project.RunFile RUN002
 >>LINK -force $Project.ScfOrb  NAT001
 >>LINK -force $Project.CiOrb   NAT002
  &GENANO &END
    Title
    Carbon atom
    Project
    sets
      2
    Center
    C
    Weights
      0.5 0.5

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

--- Start Module: seward at Fri Oct  7 14:26:43 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:26:43 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
                  Two-Electron Repulsion integrals
 
 Title:
                                        Methane molecule                                
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Rotation around the z-axis  
                    Rotation around the x-axis  
 
 
                    Character Table for D2 
 
                             E   C2(z) C2(x) C2(y)
                    a        1     1     1     1  I
                    b2       1    -1     1    -1  x, yz, Rx
                    b1       1     1    -1    -1  xy, Rz, z
                    b3       1    -1    -1     1  y, xz, Ry
 
                    Unitary symmetry adaptation
 
 
      Basis set label:C.......... 
 
      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       9       9        X                  
         p       5       5        X                  
         d       3       3                 X         
      Basis set label:H.......... 
 
      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       6       6        X                  
         p       3       3        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      C                0.000000       0.000000       0.000000              0.000000       0.000000       0.000000
        2      H                1.190000       1.190000       1.190000              0.629721       0.629721       0.629721
        3      H               -1.190000      -1.190000       1.190000             -0.629721      -0.629721       0.629721
        4      H                1.190000      -1.190000      -1.190000              0.629721      -0.629721      -0.629721
        5      H               -1.190000       1.190000      -1.190000             -0.629721       0.629721      -0.629721
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 H             3 H             4 H             5 H     
    1 C        0.000000
    2 H        2.061140        0.000000
    3 H        2.061140        3.365828        0.000000
    4 H        2.061140        3.365828        3.365828        0.000000
    5 H        2.061140        3.365828        3.365828        3.365828        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 H             3 H             4 H             5 H     
    1 C        0.000000
    2 H        1.090709        0.000000
    3 H        1.090709        1.781120        0.000000
    4 H        1.090709        1.781120        1.781120        0.000000
    5 H        1.090709        1.781120        1.781120        1.781120        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H        1 C        3 H        109.47
                      2 H        1 C        4 H        109.47
                      2 H        1 C        5 H        109.47
                      3 H        1 C        4 H        109.47
                      3 H        1 C        5 H        109.47
                      4 H        1 C        5 H        109.47
 
 
            Nuclear Potential Energy             13.42666118 au
 
 
      Basis set specifications :
      Symmetry species         a    b2   b1   b3 
      Basis functions           30   23   23   23
 
--- Stop Module:  seward at Fri Oct  7 14:26:45 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:26:45 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:26:45 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                  Methane molecule                            
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:26:43 2016        
 
 
       Title:
        Methane molecule, start orbitals                                        
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C          0.00000   0.00000   0.00000
       2   H          0.62972   0.62972   0.62972
       3   H         -0.62972  -0.62972   0.62972
       4   H          0.62972  -0.62972  -0.62972
       5   H         -0.62972   0.62972  -0.62972
      --------------------------------------------
      Nuclear repulsion energy =   13.426661
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                     a  b2  b1  b3
      Frozen orbitals                0   0   0   0
      Occupied orbitals              2   1   1   1
      Secondary orbitals            28  22  22  22
      Deleted orbitals               0   0   0   0
      Total number of orbitals      30  23  23  23
      Number of basis functions     30  23  23  23
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core               20
      Maximum number of NDDO SCF iterations            20
      Maximum number of HF  SCF iterations             20
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected guessorb starting orbitals                                             
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1    -40.10388243    -78.41355644     24.88301283  0.00E+00   0.25E+00*  0.17E+01*   0.18E+01   0.73E+02   NoneDa    0.
   2    -40.20155820    -80.16747884     26.53925946 -0.98E-01*  0.57E-01*  0.31E-01*   0.49E+00   0.24E+01   Damp      0.
   3    -40.21124909    -79.50883225     25.87092199 -0.97E-02*  0.29E-01*  0.31E-01*   0.14E+00   0.28E+00   QNRc2D    0.
   4    -40.21283968    -79.72559160     26.08609074 -0.16E-02*  0.55E-02*  0.20E-02*   0.21E-01   0.11E+00   QNRc2D    0.
   5    -40.21292056    -79.71654479     26.07696305 -0.81E-04*  0.24E-02*  0.55E-03*   0.55E-02   0.19E-01   QNRc2D    0.
   6    -40.21292846    -79.71271525     26.07312561 -0.79E-05*  0.15E-03*  0.59E-04    0.61E-03   0.59E-02   QNRc2D    0.
   7    -40.21292849    -79.71264743     26.07305776 -0.32E-07*  0.78E-05   0.51E-05    0.14E-03   0.11E-02   QNRc2D    0.
   8    -40.21292849    -79.71264803     26.07305836 -0.14E-09   0.46E-06   0.16E-06    0.14E-04   0.12E-03   QNRc2D    0.
 
       Convergence after  8 Macro Iterations and  1 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                                -40.2129284928
      One-electron energy                             -79.7126480344
      Two-electron energy                              26.0730583616
      Nuclear repulsion energy                         13.4266611799
      Kinetic energy (interpolated)                    40.1500549974
      Virial theorem                                    1.0015659629
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000001583
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8
          Energy      -11.2078   -0.9420    0.1338    0.2720    0.2720    0.4128    0.5393    0.5393
          Occ. No.      2.0000    2.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     1s     -0.0009    0.0002    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000
        2 C     1s     -0.0072    0.0013    0.0005    0.0000    0.0000   -0.0004    0.0000    0.0000
        3 C     1s     -0.0363    0.0065    0.0027    0.0000    0.0000   -0.0016    0.0000    0.0000
        4 C     1s     -0.1305    0.0254    0.0106    0.0000    0.0000   -0.0090    0.0000    0.0000
        5 C     1s     -0.3186    0.0643    0.0270    0.0000    0.0000   -0.0118    0.0000    0.0000
        6 C     1s     -0.4379    0.1323    0.0565    0.0000    0.0000   -0.0635    0.0000    0.0000
        7 C     1s     -0.2151    0.0790    0.0363    0.0000    0.0000    0.0249    0.0000    0.0000
        8 C     1s     -0.0135   -0.4143   -0.2183    0.0000    0.0000   -0.2952    0.0000    0.0000
        9 C     1s      0.0016   -0.2518    0.5769    0.0000    0.0000    9.0334    0.0000    0.0000
       10 C     3d0     0.0000    0.0000    0.0000   -0.0135   -0.0121    0.0000    0.0000   -0.0166
       11 C     3d0     0.0000    0.0000    0.0000   -0.0304   -0.0273    0.0000   -0.0001    0.1546
       12 C     3d0     0.0000    0.0000    0.0000   -0.0231   -0.0208    0.0000    0.0067  -14.1012
       13 C     3d2+    0.0000    0.0000    0.0000   -0.0121    0.0135    0.0000   -0.0166    0.0000
       14 C     3d2+    0.0000    0.0000    0.0000   -0.0273    0.0304    0.0000    0.1546    0.0001
       15 C     3d2+    0.0000    0.0000    0.0000   -0.0208    0.0231    0.0000  -14.1012   -0.0067
       16 H     1s      0.0000   -0.0015   -0.0002    0.0000    0.0000    0.0002    0.0000    0.0000
       17 H     1s      0.0000   -0.0117    0.0030    0.0000    0.0000    0.0018    0.0000    0.0000
       18 H     1s     -0.0002   -0.0515   -0.0221    0.0000    0.0000    0.0033    0.0000    0.0000
       19 H     1s     -0.0006   -0.1731    0.1141    0.0000    0.0000    0.0912    0.0000    0.0000
       20 H     1s      0.0023   -0.1841   -0.6104    0.0000    0.0000   -1.5346    0.0000    0.0000
       21 H     1s     -0.0010   -0.0164    0.8427    0.0000    0.0000   -2.1655    0.0000    0.0000
       22 H     2px     0.0003    0.0088    0.0086   -0.0047    0.0223   -0.0161    0.0086   -0.0050
       23 H     2px    -0.0010    0.0179    0.0179    0.0187   -0.0887    0.2502   -0.1337    0.0771
       24 H     2px     0.0005   -0.0018    0.4080   -0.1943    0.9202    1.7197   11.3656   -6.5547
       25 H     2py     0.0003    0.0088    0.0086    0.0217   -0.0071   -0.0161   -0.0086   -0.0050
       26 H     2py    -0.0010    0.0179    0.0179   -0.0862    0.0281    0.2502    0.1336    0.0772
       27 H     2py     0.0005   -0.0018    0.4080    0.8941   -0.2918    1.7197  -11.3593   -6.5655
       28 H     2pz     0.0003    0.0088    0.0086   -0.0170   -0.0152   -0.0161    0.0000    0.0099
       29 H     2pz    -0.0010    0.0179    0.0179    0.0674    0.0605    0.2502    0.0001   -0.1544
       30 H     2pz     0.0005   -0.0018    0.4080   -0.6998   -0.6284    1.7197   -0.0063   13.1202

      Molecular orbitals for symmetry species 2: b2 
 
          Orbital        1         2         3         4         5         6         7
          Energy       -0.5445    0.1779    0.2281    0.4006    0.4131    0.5153    0.5770
          Occ. No.      2.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     2px    -0.0096   -0.0039    0.0036    0.0000   -0.0019   -0.0007   -0.0032
        2 C     2px    -0.0565   -0.0198    0.0187    0.0000   -0.0097   -0.0063   -0.0300
        3 C     2px    -0.1898   -0.0845    0.0778    0.0000   -0.0388   -0.0140   -0.0445
        4 C     2px    -0.3155   -0.2207    0.0130    0.0000   -0.0501   -0.0652   -0.5783
        5 C     2px    -0.1704   -3.8375   -1.4199    0.0000   -2.3646    6.3959   -4.3729
        6 C     3d1-   -0.0173   -0.0005   -0.0059    0.0000    0.0194   -0.0221    0.0423
        7 C     3d1-   -0.0325   -0.1996   -0.1398    0.0000   -0.1662    0.0846   -0.2474
        8 C     3d1-   -0.0100   -1.0086   -0.3560    0.0000    3.5355    2.7464   -0.6763
        9 H     1s     -0.0018   -0.0004   -0.0002    0.0000    0.0000   -0.0003    0.0020
       10 H     1s     -0.0135   -0.0031   -0.0059    0.0000    0.0019   -0.0015    0.0032
       11 H     1s     -0.0660   -0.0134    0.0063    0.0000   -0.0075   -0.0141    0.1070
       12 H     1s     -0.2032   -0.0735   -0.1590    0.0000    0.0859   -0.0146   -0.1455
       13 H     1s     -0.2419    0.9911    0.8540    0.0000    0.0915   -0.7666    4.0276
       14 H     1s     -0.0881    8.2665    1.3968    0.0000   -2.4761  -30.9370   -0.4128
       15 H     2px     0.0032   -0.0003    0.0035    0.0000    0.0031    0.0328   -0.0081
       16 H     2px    -0.0091   -0.0296   -0.0384    0.0000   -0.1005   -0.1545   -0.2194
       17 H     2px     0.0033   -1.0591   -0.2312    0.0000    1.9558   10.5514    1.4334
       18 H     2py     0.0114    0.0162   -0.0098    0.0204   -0.0040   -0.0044    0.0053
       19 H     2py     0.0069   -0.1747   -0.0595   -0.1041    0.0126    0.0811   -0.1661
       20 H     2py     0.0011   -0.9825   -0.9728    2.1633   -2.4493    4.4478   -0.2887
       21 H     2pz     0.0114    0.0162   -0.0098   -0.0204   -0.0040   -0.0044    0.0053
       22 H     2pz     0.0069   -0.1747   -0.0595    0.1041    0.0126    0.0811   -0.1661
       23 H     2pz     0.0011   -0.9825   -0.9728   -2.1633   -2.4493    4.4478   -0.2887

      Molecular orbitals for symmetry species 3: b1 
 
          Orbital        1         2         3         4         5         6         7
          Energy       -0.5445    0.1779    0.2281    0.4006    0.4131    0.5153    0.5770
          Occ. No.      2.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     2pz     0.0096    0.0039   -0.0036    0.0000    0.0019   -0.0007   -0.0032
        2 C     2pz     0.0565    0.0198   -0.0187    0.0000    0.0097   -0.0063   -0.0300
        3 C     2pz     0.1898    0.0845   -0.0778    0.0000    0.0388   -0.0140   -0.0445
        4 C     2pz     0.3155    0.2207   -0.0130    0.0000    0.0501   -0.0652   -0.5783
        5 C     2pz     0.1704    3.8375    1.4199    0.0000    2.3646    6.3959   -4.3729
        6 C     3d2-    0.0173    0.0005    0.0059    0.0000   -0.0194   -0.0221    0.0423
        7 C     3d2-    0.0325    0.1996    0.1398    0.0000    0.1662    0.0846   -0.2474
        8 C     3d2-    0.0100    1.0086    0.3560    0.0000   -3.5355    2.7464   -0.6763
        9 H     1s      0.0018    0.0004    0.0002    0.0000    0.0000   -0.0003    0.0020
       10 H     1s      0.0135    0.0031    0.0059    0.0000   -0.0019   -0.0015    0.0032
       11 H     1s      0.0660    0.0134   -0.0063    0.0000    0.0075   -0.0141    0.1070
       12 H     1s      0.2032    0.0735    0.1590    0.0000   -0.0859   -0.0146   -0.1455
       13 H     1s      0.2419   -0.9911   -0.8540    0.0000   -0.0915   -0.7666    4.0276
       14 H     1s      0.0881   -8.2665   -1.3968    0.0000    2.4761  -30.9370   -0.4128
       15 H     2px    -0.0114   -0.0162    0.0098   -0.0204    0.0040   -0.0044    0.0053
       16 H     2px    -0.0069    0.1747    0.0595    0.1041   -0.0126    0.0811   -0.1661
       17 H     2px    -0.0011    0.9825    0.9728   -2.1633    2.4493    4.4478   -0.2887
       18 H     2py    -0.0114   -0.0162    0.0098    0.0204    0.0040   -0.0044    0.0053
       19 H     2py    -0.0069    0.1747    0.0595   -0.1041   -0.0126    0.0811   -0.1661
       20 H     2py    -0.0011    0.9825    0.9728    2.1633    2.4493    4.4478   -0.2887
       21 H     2pz    -0.0032    0.0003   -0.0035    0.0000   -0.0031    0.0328   -0.0081
       22 H     2pz     0.0091    0.0296    0.0384    0.0000    0.1005   -0.1545   -0.2194
       23 H     2pz    -0.0033    1.0591    0.2312    0.0000   -1.9558   10.5514    1.4334

      Molecular orbitals for symmetry species 4: b3 
 
          Orbital        1         2         3         4         5         6         7
          Energy       -0.5445    0.1779    0.2281    0.4006    0.4131    0.5153    0.5770
          Occ. No.      2.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 C     2py    -0.0096    0.0039    0.0036    0.0000    0.0019   -0.0007    0.0032
        2 C     2py    -0.0565    0.0198    0.0187    0.0000    0.0097   -0.0063    0.0300
        3 C     2py    -0.1898    0.0845    0.0778    0.0000    0.0388   -0.0140    0.0445
        4 C     2py    -0.3155    0.2207    0.0130    0.0000    0.0501   -0.0652    0.5783
        5 C     2py    -0.1704    3.8375   -1.4199    0.0000    2.3646    6.3959    4.3729
        6 C     3d1+   -0.0173    0.0005   -0.0059    0.0000   -0.0194   -0.0221   -0.0423
        7 C     3d1+   -0.0325    0.1996   -0.1398    0.0000    0.1662    0.0846    0.2474
        8 C     3d1+   -0.0100    1.0086   -0.3560    0.0000   -3.5355    2.7464    0.6763
        9 H     1s     -0.0018    0.0004   -0.0002    0.0000    0.0000   -0.0003   -0.0020
       10 H     1s     -0.0135    0.0031   -0.0059    0.0000   -0.0019   -0.0015   -0.0032
       11 H     1s     -0.0660    0.0134    0.0063    0.0000    0.0075   -0.0141   -0.1070
       12 H     1s     -0.2032    0.0735   -0.1590    0.0000   -0.0859   -0.0146    0.1455
       13 H     1s     -0.2419   -0.9911    0.8540    0.0000   -0.0915   -0.7666   -4.0276
       14 H     1s     -0.0881   -8.2665    1.3968    0.0000    2.4761  -30.9370    0.4128
       15 H     2px     0.0114   -0.0162   -0.0098   -0.0204    0.0040   -0.0044   -0.0053
       16 H     2px     0.0069    0.1747   -0.0595    0.1041   -0.0126    0.0811    0.1661
       17 H     2px     0.0011    0.9825   -0.9728   -2.1633    2.4493    4.4478    0.2887
       18 H     2py     0.0032    0.0003    0.0035    0.0000   -0.0031    0.0328    0.0081
       19 H     2py    -0.0091    0.0296   -0.0384    0.0000    0.1005   -0.1545    0.2194
       20 H     2py     0.0033    1.0591   -0.2312    0.0000   -1.9558   10.5514   -1.4334
       21 H     2pz     0.0114   -0.0162   -0.0098    0.0204    0.0040   -0.0044   -0.0053
       22 H     2pz     0.0069    0.1747   -0.0595   -0.1041   -0.0126    0.0811    0.1661
       23 H     2pz     0.0011    0.9825   -0.9728    2.1633    2.4493    4.4478    0.2887
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C       H     
      1s     3.1310  0.8424
      2px    1.1077  0.0080
      2pz    1.1077  0.0080
      2py    1.1077  0.0080
      3d2+   0.0000  0.0000
      3d1+   0.0268  0.0000
      3d0    0.0000  0.0000
      3d1-   0.0268  0.0000
      3d2-   0.0268  0.0000
      Total  6.5346  0.8664
 
      N-E   -0.5346  0.1336
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
 
 
      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=   -8.4131              XY=    0.0000              XZ=    0.0000              YY=   -8.4131
                    YZ=    0.0000              ZZ=   -8.4131
      In traceless form (Debye*Ang)
                    XX=    0.0000              XY=    0.0000              XZ=    0.0000              YY=    0.0000
                    YZ=    0.0000              ZZ=    0.0000
--- Stop Module:  scf at Fri Oct  7 14:26:47 2016 /rc=0 ---
*** 
--- Start Module: motra at Fri Oct  7 14:26:47 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module MOTRA with 2000 MB of memory
                                              at 14:26:47 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      **************************************************************************************************************************
      *                                                                                                                        *
      *                                                        Project:                                                        *
      *                                                   METHANE MOLECULE.                                                    *
      *                                                                                                                        *
      **************************************************************************************************************************
 
 
      Header of the integral files:
                                  Methane molecule                            
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:26:43 2016        
 
 
      Header of MO coefficients source file:
      * SCF orbitals                                                                  
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C          0.00000   0.00000   0.00000
       2   H          0.62972   0.62972   0.62972
       3   H         -0.62972  -0.62972   0.62972
       4   H          0.62972  -0.62972  -0.62972
       5   H         -0.62972   0.62972  -0.62972
      --------------------------------------------
      Nuclear repulsion energy =   13.426661
 
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species:              1   2   3   4
      Number of basis functions:    30  23  23  23
      Frozen orbitals:               1   0   0   0
      Deleted orbitals:              0   0   0   0
      Number of orbitals used:      29  23  23  23

       SYMMETRY  BASIS FUNCTIONS       ORBITALS      INTEGRALS   CPU(SEC)  I/O(SEC)
        1 1 1 1   30  30  30  30    29  29  29  29       94830       0.02      0.12
        2 1 2 1   23  30  23  30    23  29  23  29      222778       0.03      0.04
        2 2 1 1   23  23  30  30    23  23  29  29      120060       0.02      0.01
        2 2 2 2   23  23  23  23    23  23  23  23       38226       0.01      0.01
        3 1 3 1   23  30  23  30    23  29  23  29      222778       0.02      0.03
        3 2 3 2   23  23  23  23    23  23  23  23      140185       0.02      0.02
        3 3 1 1   23  23  30  30    23  23  29  29      120060       0.01      0.01
        3 3 2 2   23  23  23  23    23  23  23  23       76176       0.01      0.02
        3 3 3 3   23  23  23  23    23  23  23  23       38226       0.01      0.00
        4 1 3 2   23  30  23  23    23  29  23  23      352843       0.02      0.03
        4 1 4 1   23  30  23  30    23  29  23  29      222778       0.03      0.03
        4 2 3 1   23  23  23  30    23  23  23  29      352843       0.02      0.02
        4 2 4 2   23  23  23  23    23  23  23  23      140185       0.02      0.02
        4 3 2 1   23  23  23  30    23  23  23  29      352843       0.01      0.02
        4 3 4 3   23  23  23  23    23  23  23  23      140185       0.02      0.02
        4 4 1 1   23  23  30  30    23  23  29  29      120060       0.01      0.02
        4 4 2 2   23  23  23  23    23  23  23  23       76176       0.01      0.01
        4 4 3 3   23  23  23  23    23  23  23  23       76176       0.01      0.01
        4 4 4 4   23  23  23  23    23  23  23  23       38226       0.01      0.00

       TOTAL CPU TIME(SEC)    0.31TOTAL I/O TIME(SEC)    0.44
 
--- Stop Module:  motra at Fri Oct  7 14:26:48 2016 /rc=0 ---
*** 
--- Start Module: guga at Fri Oct  7 14:26:48 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module GUGA with 2000 MB of memory
                                              at 14:26:48 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 Input_GUGA: keyword SYMMETRY is obsolete and ignored!
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                        Title:                                                        *
      *                                                  Methane molecule.                                                   *
      *                                                                                                                      *
      ************************************************************************************************************************
 


      ALL SINGLE AND DOUBLE REPLACEMENTS

      NUMBER OF ELECTRONS IN CI         8
      TOTAL SPIN QUANTUM NUMBER      0.00


              ORBITALS PER SYMMETRY
                  1    2    3    4
      INACTIVE    1    1    1    1
      ACTIVE      0    0    0    0
      VALENCE     0    0    0    0
      CORE        0    0    0    0
      ONEOCC      0    0    0    0
  Number of vertices                    29                    21



      INTERNAL CONFIGURATIONS (FORMAL)

      NUMBER OF VALENCE STATES               1
      NUMBER OF DOUBLET COUPLED SINGLES      4
      NUMBER OF TRIPLET COUPLED DOUBLES      6
      NUMBER OF SINGLET COUPLED DOUBLES     10


      ONE CLOSED SHELL REFERENCE STATE
      WAVE-FUNCTION SYMMETRY LABEL:  1


      INTERNAL CONFIGURATIONS (REAL)

      NUMBER OF VALENCE STATES               1
      NUMBER OF DOUBLET COUPLED SINGLES      4
      NUMBER OF TRIPLET COUPLED DOUBLES      6
      NUMBER OF SINGLET COUPLED DOUBLES     10

      INTERNAL TRIPLET STATES PER SYMMETRY:          0    2    2    2
      INTERNAL SINGLET STATES PER SYMMETRY:          4    2    2    2

      COEFFICIENTS FOR DIAG      106
      TIME FOR DIAG                0

      COEFFICIENTS FOR ABCI       36
      MAXIMUM NUMBER OF ELEMENTS     7
      TIME FOR ABCI                0

      COEFFICIENTS FOR IJKL       56
      TIME FOR IJKL                0

      COEFFICIENTS FOR AIBJ      232
      DIFFERENT TYPES     6    10    48    80    18    30    20
      TIME FOR AIBJ                0

      COEFFICIENTS FOR AIJK      348
      TIME FOR AIJK                0

      COEFFICIENTS FOR IJ          8

      COEFFICIENTS FOR AI         40
      TIME FOR ONEEL               0
--- Stop Module:  guga at Fri Oct  7 14:26:49 2016 /rc=0 ---
*** 
--- Start Module: mrci at Fri Oct  7 14:26:49 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module MRCI with 2000 MB of memory
                                              at 14:26:49 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                        Title:                                                        *
      *                                                   Methane molecule                                                   *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C          0.00000   0.00000   0.00000
       2   H          0.62972   0.62972   0.62972
       3   H         -0.62972  -0.62972   0.62972
       4   H          0.62972  -0.62972  -0.62972
       5   H         -0.62972   0.62972  -0.62972
      --------------------------------------------
      Nuclear repulsion energy =   13.426661
 
 
       THIS IS AN   S D C I   CALCULATION
       (But an ACPF correction will be computed)
       USE THE DEFAULT ACPF G-VALUE GFAC=  0.250000000000000     
 
       A SMALL CI IS PERFORMED INVOLVING ONLY THE REFERENCE STATES.
       THIS REFERENCE CI WILL USE THE FOLLOWING ROOT SELECTION CRITERIA:
 
 
       ROOT SELECTION BY ENERGY ORDERING.
      ONE SINGLE ROOT, NUMBER        1
 
       THE REFERENCE CI IS FOLLOWED BY THE FULL SPACE
       CALCULATION, WHERE THE SELECTION CRITERION
       IS MAXIMUM OVERLAP WITH THE ROOT(S) SELECTED IN
       THE REFERENCE CI.
 
      MALMQVIST DIAGONALIZATION
 
      PRINT LEVEL                          1
      WORKSPACE SIZE, REAL*8 WORDS  ********
      MAXIMUM NR OF ORBITALS           10000
      MAX NR OF STORED CI/SGM ARR.        10
      MAX NR OF ITERATIONS                20
      ENERGY CONVERGENCE THRESHOLD  0.10D-07
      SPIN QUANTUM NUMBER                0.0
      CORRELATED ELECTRONS                 8
      WAVE FUNCTION SYMMETRY LABEL         1
      POINT GROUP ORDER                    4
 
      SYMMETRY LABEL:                             1    2    3    4
      INACTIVE ORBITALS                           1    1    1    1    4
      ACTIVE ORBITALS                             0    0    0    0    0
      ADDED VALENCE ORB                           0    0    0    0    0
      VIRTUAL ORBITALS                           28   22   22   22   94
 
      SUM:CORREL ORBITALS                        29   23   23   23   98
 
      FROZEN ORBITALS                             0    0    0    0    0
      DELETED ORBITALS                            0    0    0    0    0
 
      SUM:ORBITALS IN CI                         29   23   23   23   98
 
      PRE-FROZEN ORBITALS                         1    0    0    0    1
      PRE-DELETED ORBITALS                        0    0    0    0    0
      SUM:   TOTAL BASIS                         30   23   23   23   99
 
       ONE CLOSED SHELL REFERENCE STATE
 
       FIRST ORDER INTERACTING SPACE.
 
       LIST OF REFERENCE CONFIGURATIONS.
      CONF NR:    GUGA CASE NUMBERS OF ACTIVE ORBITALS:
          1       3333
 
       REAL CONFIGURATIONS:

                     REFERENCE      1
                 OTHER VALENCE      0
       DOUBLET COUPLED SINGLES     94
       TRIPLET COUPLED DOUBLES   6600
       SINGLET COUPLED DOUBLES  11260
                        TOTAL:  17955


      STATISTICS FOR INTEGRALS, FIRST ENTRY 10**3-10**4

               0         0         7       140      6822
           60206    548647   1060045    731190    270348
           79319     22939      7624      3171      5035
           13395     26058     39300     40795     21587
 
 ------------------------------------------------------------
    REFERENCE CI CALCULATION.
 ------------------------------------------------------------
  ROOT SELECTION BY ENERGY ORDERING.
  ONE SINGLE ROOT, NUMBER.....:        1
 
 
         LOWEST REFERENCE CI ROOTS:
                  ROOT      1
                ENERGY   -40.21292849
 CSF NR    1 CASE 3333     1.000000
 
 
 ROOT NR  1 IS USED AS START VECTOR.
 
 ------------------------------------------------------------
    MR SDCI CALCULATION.
 ------------------------------------------------------------
 
          CONVERGENCE STATISTICS:
 ITER NVEC     ENERGIES    LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT
    1    1    -40.21292849          0.87D+00  1.000     0.7     0.7
    2    2    -40.40522723 -.19D+00 0.25D+00  0.939     1.4     2.1
    3    3    -40.41012646 -.49D-02 0.32D-01  0.935     0.3     2.4
    4    4    -40.41036519 -.24D-03 0.12D-01  0.935     0.6     3.0
    5    5    -40.41037696 -.12D-04 0.15D-02  0.934     0.5     3.5
    6    6    -40.41037758 -.62D-06 0.62D-03  0.934     0.6     4.1
    7    7    -40.41037761 -.32D-07 0.77D-04  0.934     0.5     4.6
    8    8    -40.41037761 -.14D-08 0.35D-04  0.934     0.4     5.0
  CONVERGENCE IN ENERGY.
  **********************************************************************
               FINAL RESULTS FOR STATE NR   1
 CORRESPONDING ROOT OF REFERENCE CI IS NR:  1
            REFERENCE CI ENERGY:   -40.21292849
         EXTRA-REFERENCE WEIGHT:     0.06552035
          CI CORRELATION ENERGY:    -0.19744912
                      CI ENERGY:   -40.41037761
            DAVIDSON CORRECTION:    -0.01384400
               CORRECTED ENERGY:   -40.42422161
                ACPF CORRECTION:    -0.01020413
               CORRECTED ENERGY:   -40.42058175
 
      CI-COEFFICIENTS LARGER THAN 0.050
  NOTE: THE FOLLOWING ORBITALS WERE FROZEN
  ALREADY AT THE INTEGRAL TRANSFORMATION STEP
  AND DO NOT EXPLICITLY APPEAR:
        SYMMETRY:   1   2   3   4
      PRE-FROZEN:   1   0   0   0
  ORDER OF SPIN-COUPLING: (PRE-FROZEN, NOT SHOWN)
                          (FROZEN, NOT SHOWN)
                           VIRTUAL
                           ADDED VALENCE
                           INACTIVE
                           ACTIVE
 
  ORBITALS ARE NUMBERED WITHIN EACH SEPARATE SYMMETRY.
 

      CONFIGURATION      1   COEFFICIENT  0.966685   REFERENCE
 SYMMETRY             1  2  3  4
 ORBITALS             2  1  1  1
 OCCUPATION           2  2  2  2
 SPIN-COUPLING        3  3  3  3
  **********************************************************************
 
 NATURAL ORBITALS OF STATE NR.  1
  FULL SET OF ORBITALS ARE SAVED ON FILE 
 CIORB01                                                                        
                      
 
 NATURAL ORBITALS IN AO BASIS. IN EACH SYMMETRY,
 THE ORBITALS PRINTED ARE THOSE UP TO AND INCLUDING
 THE LAST ORBITAL WITH OCCUPATION NUMBER LARGER
 THAN THRORB =  0.0000100

                            SYMMETRY LABEL  1

     ORBITAL       1       2       3       4       5       6       7       8       9      10
     OCC.NO.   2.00000 1.97776 0.01539 0.00739 0.00739 0.00290 0.00053 0.00053 0.00053 0.00014
 
   1  C     1s   -0.0009  0.0002  0.0002  0.0000  0.0000  0.0000 -0.0003  0.0000  0.0000  0.0000
   2  C     1s   -0.0072  0.0013  0.0019  0.0000  0.0000  0.0004 -0.0029  0.0000  0.0000  0.0000
   3  C     1s   -0.0363  0.0066  0.0087  0.0000  0.0000  0.0008 -0.0081  0.0000  0.0000  0.0000
   4  C     1s   -0.1305  0.0256  0.0375  0.0000  0.0000  0.0090 -0.0674  0.0000  0.0000  0.0000
   5  C     1s   -0.3186  0.0645  0.0830  0.0000  0.0000  0.0012 -0.0395  0.0000  0.0000  0.0000
   6  C     1s   -0.4379  0.1345  0.2266  0.0000  0.0000  0.0725 -0.6077  0.0000  0.0000  0.0000
   7  C     1s   -0.2151  0.0770  0.0781  0.0000  0.0000 -0.0423  0.6206  0.0000  0.0000  0.0000
   8  C     1s   -0.0135 -0.4209 -1.2895  0.0000  0.0000 -0.7518  1.5701  0.0000  0.0000  0.0000
   9  C     1s    0.0016 -0.2575 -0.1812  0.0000  0.0000  1.5539 -0.3256  0.0000  0.0000  0.0000
  10  C     3d0   0.0000  0.0000  0.0000  0.2379  0.0576  0.0000  0.0000  0.8034 -0.1415 -0.3227
  11  C     3d0   0.0000  0.0000  0.0000  0.6609  0.1601  0.0000  0.0000  0.4006 -0.0706  1.2964
  12  C     3d0   0.0000  0.0000  0.0000 -0.0971 -0.0235  0.0000  0.0000 -0.7725  0.1361  1.3219
  13  C     3d2+  0.0000  0.0000  0.0000 -0.0576  0.2379  0.0000  0.0000  0.1415  0.8034 -0.0187
  14  C     3d2+  0.0000  0.0000  0.0000 -0.1601  0.6609  0.0000  0.0000  0.0706  0.4006  0.0750
  15  C     3d2+  0.0000  0.0000  0.0000  0.0235 -0.0971  0.0000  0.0000 -0.1361 -0.7725  0.0764
  16  H     1s    0.0000 -0.0015  0.0021  0.0000  0.0000 -0.0038 -0.0005  0.0000  0.0000  0.0000
  17  H     1s    0.0000 -0.0116  0.0161  0.0000  0.0000 -0.0209 -0.0023  0.0000  0.0000  0.0000
  18  H     1s   -0.0002 -0.0524  0.1025  0.0000  0.0000 -0.2118 -0.0023  0.0000  0.0000  0.0000
  19  H     1s   -0.0006 -0.1723  0.4061  0.0000  0.0000 -1.0599 -0.1584  0.0000  0.0000  0.0000
  20  H     1s    0.0023 -0.1757  0.6148  0.0000  0.0000  0.2442 -0.4317  0.0000  0.0000  0.0000
  21  H     1s   -0.0010 -0.0183  0.0578  0.0000  0.0000 -0.0480  0.2510  0.0000  0.0000  0.0000
  22  H     2px   0.0003  0.0084  0.0180 -0.0651  0.0684  0.1366  0.1743  0.0268 -0.0737  0.2923
  23  H     2px  -0.0010  0.0155 -0.0174 -0.0531  0.0557 -0.0489  0.6027  0.2214 -0.6079  0.3261
  24  H     2px   0.0005 -0.0016  0.0017 -0.1007  0.1057  0.0599 -0.0523 -0.1788  0.4910  0.3601
  25  H     2py   0.0003  0.0084  0.0180 -0.0266 -0.0906  0.1366  0.1743  0.0504  0.0601  0.3574
  26  H     2py  -0.0010  0.0155 -0.0174 -0.0217 -0.0738 -0.0489  0.6027  0.4158  0.4956  0.3987
  27  H     2py   0.0005 -0.0016  0.0017 -0.0412 -0.1400  0.0599 -0.0523 -0.3358 -0.4003  0.4402
  28  H     2pz   0.0003  0.0084  0.0180  0.0918  0.0222  0.1366  0.1743 -0.0773  0.0136 -0.6498
  29  H     2pz  -0.0010  0.0155 -0.0174  0.0748  0.0181 -0.0489  0.6027 -0.6371  0.1122 -0.7248
  30  H     2pz   0.0005 -0.0016  0.0017  0.1419  0.0344  0.0599 -0.0523  0.5146 -0.0907 -0.8003

     ORBITAL      11      12      13      14      15      16      17      18      19
     OCC.NO.   0.00014 0.00012 0.00005 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001
 
   1  C     1s    0.0000  0.0000 -0.0001  0.0000  0.0000 -0.0003 -0.0002  0.0000  0.0000
   2  C     1s    0.0000  0.0012 -0.0011  0.0000  0.0000 -0.0046 -0.0020  0.0000  0.0000
   3  C     1s    0.0000 -0.0012 -0.0046  0.0000  0.0000 -0.0091 -0.0061  0.0000  0.0000
   4  C     1s    0.0000  0.0363 -0.0238  0.0000  0.0000 -0.1194 -0.0489  0.0000  0.0000
   5  C     1s    0.0000 -0.0649 -0.0445  0.0000  0.0000 -0.0079 -0.0492  0.0000  0.0000
   6  C     1s    0.0000  0.4019 -0.2265  0.0000  0.0000 -1.3083 -0.4991  0.0000  0.0000
   7  C     1s    0.0000 -0.6070  0.3296  0.0000  0.0000  2.6217  1.1344  0.0000  0.0000
   8  C     1s    0.0000 -0.3831 -0.0942  0.0000  0.0000 -3.2614 -1.2567  0.0000  0.0000
   9  C     1s    0.0000  0.5873 15.5497  0.0000  0.0000-14.8051 21.3712  0.0000  0.0000
  10  C     3d0  -0.0187  0.0000  0.0000 -0.6972  0.4370  0.0000  0.0000 -0.0497 -0.0137
  11  C     3d0   0.0750  0.0000  0.0000  1.8488 -1.1587  0.0000  0.0000 -0.6038 -0.1661
  12  C     3d0   0.0764  0.0000  0.0000 -1.1317  0.7093  0.0000  0.0000 -3.6996 -1.0180
  13  C     3d2+  0.3227  0.0000  0.0000 -0.4370 -0.6972  0.0000  0.0000 -0.0137  0.0497
  14  C     3d2+ -1.2964  0.0000  0.0000  1.1587  1.8488  0.0000  0.0000 -0.1661  0.6038
  15  C     3d2+ -1.3219  0.0000  0.0000 -0.7093 -1.1317  0.0000  0.0000 -1.0180  3.6996
  16  H     1s    0.0000 -0.0012  0.0077  0.0000  0.0000 -0.0026 -0.0030  0.0000  0.0000
  17  H     1s    0.0000  0.0152  0.0093  0.0000  0.0000  0.0385 -0.0698  0.0000  0.0000
  18  H     1s    0.0000  0.0381  0.9972  0.0000  0.0000 -0.1360 -1.0028  0.0000  0.0000
  19  H     1s    0.0000 -0.5771 -0.2372  0.0000  0.0000 -0.1298  2.1741  0.0000  0.0000
  20  H     1s    0.0000  2.0645 -8.2450  0.0000  0.0000  8.0201-10.1284  0.0000  0.0000
  21  H     1s    0.0000 -1.3241 -1.3761  0.0000  0.0000  1.5177 -2.8407  0.0000  0.0000
  22  H     2px   0.5815  0.5296  0.0892  0.0122  0.3364  0.1657 -0.4051  0.1806  0.6927
  23  H     2px   0.6486 -0.4188  1.2513 -0.0497 -1.3709 -1.9475  1.7944 -0.3577 -1.3719
  24  H     2px   0.7162  0.3759  0.7548  0.0291  0.8027 -0.9745  1.3207 -0.6588 -2.5264
  25  H     2py  -0.5439  0.5296  0.0892 -0.2974 -0.1576  0.1657 -0.4051  0.5096 -0.5028
  26  H     2py  -0.6067 -0.4188  1.2513  1.2121  0.6424 -1.9475  1.7944 -1.0092  0.9957
  27  H     2py  -0.6699  0.3759  0.7548 -0.7097 -0.3761 -0.9745  1.3207 -1.8585  1.8337
  28  H     2pz  -0.0376  0.5296  0.0892  0.2852 -0.1788  0.1657 -0.4051 -0.6902 -0.1899
  29  H     2pz  -0.0419 -0.4188  1.2513 -1.1624  0.7285 -1.9475  1.7944  1.3669  0.3761
  30  H     2pz  -0.0463  0.3759  0.7548  0.6806 -0.4266 -0.9745  1.3207  2.5173  0.6926

                            SYMMETRY LABEL  2

     ORBITAL       1       2       3       4       5       6       7       8       9      10
     OCC.NO.   1.96408 0.01847 0.00819 0.00145 0.00138 0.00100 0.00045 0.00031 0.00009 0.00007
 
   1  C     2px  -0.0098 -0.0162 -0.0115  0.0000 -0.0112  0.0173 -0.0084 -0.0268 -0.0185 -0.0226
   2  C     2px  -0.0579 -0.0882 -0.0441  0.0000 -0.1240  0.1319  0.0437 -0.2083 -0.4438 -0.5239
   3  C     2px  -0.1958 -0.4017 -0.3506  0.0000 -0.2425  0.5505 -0.4685 -0.7429  0.2471  0.4024
   4  C     2px  -0.3136 -0.6926 -0.0870  0.0000 -0.0142 -0.8509  2.6307  1.3363  0.0591  1.2804
   5  C     2px  -0.1696 -0.0855  0.1165  0.0000 -0.9299 -1.2342  0.4203  0.3670 -2.7431  0.9335
   6  C     3d1- -0.0161  0.0294 -0.2170  0.0000 -0.2587 -0.4733 -0.3363 -0.3321  0.6176 -0.4920
   7  C     3d1- -0.0280  0.0463 -0.3414  0.0000 -0.7008 -0.8817  2.2654  0.1274 -1.2869  0.9611
   8  C     3d1- -0.0088 -0.0007 -0.0263  0.0000 -0.0772 -0.0867  0.0910  0.0451 -0.3257  0.4255
   9  H     1s   -0.0018  0.0019 -0.0014  0.0000  0.0035 -0.0005  0.0014 -0.0020 -0.0043  0.0048
  10  H     1s   -0.0134  0.0163 -0.0072  0.0000  0.0203  0.0126 -0.0247  0.0011 -0.0085 -0.0322
  11  H     1s   -0.0667  0.0885 -0.0644  0.0000  0.2332 -0.0292  0.1711 -0.1685 -0.5138  0.3579
  12  H     1s   -0.2039  0.4232 -0.3372  0.0000  1.1218  0.3950 -1.4742 -0.5802  0.3467 -0.1698
  13  H     1s   -0.2379  0.6892  0.5081  0.0000 -0.0736  1.7267 -2.5018  0.3745  2.2881 -3.4924
  14  H     1s   -0.0888  0.0953  0.6510  0.0000  0.2472  0.6111  1.1195 -1.0818  2.1683  1.5358
  15  H     2px   0.0026 -0.0170  0.1243  0.0000  0.0277 -0.0019  0.4481 -0.2155  0.2712 -0.2581
  16  H     2px  -0.0117 -0.0730  0.1622  0.0000  0.1319 -0.4723  1.3014 -0.8426 -0.2212  0.6680
  17  H     2px   0.0015  0.0087 -0.1291  0.0000 -0.0699  0.0274 -0.7896  0.1824 -0.1961 -0.2441
  18  H     2py   0.0110  0.0211  0.0578  0.2264 -0.1535  0.1313  0.1343  0.1673 -0.1935 -0.4835
  19  H     2py   0.0055 -0.0385 -0.0525  0.6802 -0.0821  0.0992  0.5417  0.0091  0.2106  0.8801
  20  H     2py   0.0011 -0.0018 -0.1079 -0.1193 -0.1096 -0.1224 -0.1352  0.1284 -0.2183 -0.1779
  21  H     2pz   0.0110  0.0211  0.0578 -0.2264 -0.1535  0.1313  0.1343  0.1673 -0.1935 -0.4835
  22  H     2pz   0.0055 -0.0385 -0.0525 -0.6802 -0.0821  0.0992  0.5417  0.0091  0.2106  0.8801
  23  H     2pz   0.0011 -0.0018 -0.1079  0.1193 -0.1096 -0.1224 -0.1352  0.1284 -0.2183 -0.1779

     ORBITAL      11      12      13      14
     OCC.NO.   0.00005 0.00004 0.00002 0.00002
 
   1  C     2px   0.0274  0.0000  0.0357  0.0392
   2  C     2px   0.3383  0.0000  0.6193  0.4845
   3  C     2px   0.1847  0.0000 -1.1031 -0.6494
   4  C     2px  -4.4352  0.0000  2.4391  0.7374
   5  C     2px  -3.2665  0.0000  0.7554 -2.1027
   6  C     3d1- -0.5144  0.0000  0.3536  0.0921
   7  C     3d1- -1.7588  0.0000  0.1915 -0.2202
   8  C     3d1- -0.1876  0.0000 -0.1448  0.8256
   9  H     1s   -0.0061  0.0000  0.0071  0.0035
  10  H     1s    0.0241  0.0000  0.0097 -0.0424
  11  H     1s   -0.7449  0.0000  1.1022  0.2010
  12  H     1s    1.2824  0.0000 -1.9811 -0.3023
  13  H     1s    6.5051  0.0000 -1.0136  0.1379
  14  H     1s    1.2337  0.0000  1.9349  3.9487
  15  H     2px   0.1330  0.0000  0.5775 -0.9786
  16  H     2px  -1.6441  0.0000 -0.6842  1.3773
  17  H     2px   0.2183  0.0000 -0.8709 -1.3413
  18  H     2py  -0.5053  0.8022 -0.1145 -0.1222
  19  H     2py  -1.7651 -0.7309  0.7715  0.2201
  20  H     2py  -0.4031 -0.4843 -0.0811 -1.2451
  21  H     2pz  -0.5053 -0.8022 -0.1145 -0.1222
  22  H     2pz  -1.7651  0.7309  0.7715  0.2201
  23  H     2pz  -0.4031  0.4843 -0.0811 -1.2451

                            SYMMETRY LABEL  3

     ORBITAL       1       2       3       4       5       6       7       8       9      10
     OCC.NO.   1.96408 0.01847 0.00819 0.00145 0.00138 0.00100 0.00045 0.00031 0.00009 0.00007
 
   1  C     2pz   0.0098 -0.0162  0.0115  0.0000 -0.0112  0.0173 -0.0084 -0.0268  0.0185  0.0226
   2  C     2pz   0.0579 -0.0882  0.0441  0.0000 -0.1240  0.1319  0.0437 -0.2083  0.4438  0.5239
   3  C     2pz   0.1958 -0.4017  0.3506  0.0000 -0.2425  0.5505 -0.4685 -0.7429 -0.2471 -0.4024
   4  C     2pz   0.3136 -0.6926  0.0870  0.0000 -0.0142 -0.8509  2.6307  1.3363 -0.0591 -1.2804
   5  C     2pz   0.1696 -0.0855 -0.1165  0.0000 -0.9299 -1.2342  0.4203  0.3670  2.7431 -0.9335
   6  C     3d2-  0.0161  0.0294  0.2170  0.0000 -0.2587 -0.4733 -0.3363 -0.3321 -0.6176  0.4920
   7  C     3d2-  0.0280  0.0463  0.3414  0.0000 -0.7008 -0.8817  2.2654  0.1274  1.2869 -0.9611
   8  C     3d2-  0.0088 -0.0007  0.0263  0.0000 -0.0772 -0.0867  0.0910  0.0451  0.3257 -0.4255
   9  H     1s    0.0018  0.0019  0.0014  0.0000  0.0035 -0.0005  0.0014 -0.0020  0.0043 -0.0048
  10  H     1s    0.0134  0.0163  0.0072  0.0000  0.0203  0.0126 -0.0247  0.0011  0.0085  0.0322
  11  H     1s    0.0667  0.0885  0.0644  0.0000  0.2332 -0.0292  0.1711 -0.1685  0.5138 -0.3579
  12  H     1s    0.2039  0.4232  0.3372  0.0000  1.1218  0.3950 -1.4742 -0.5802 -0.3467  0.1698
  13  H     1s    0.2379  0.6892 -0.5081  0.0000 -0.0736  1.7267 -2.5018  0.3745 -2.2881  3.4924
  14  H     1s    0.0888  0.0953 -0.6510  0.0000  0.2472  0.6111  1.1195 -1.0818 -2.1683 -1.5358
  15  H     2px  -0.0110  0.0211 -0.0578  0.2264 -0.1535  0.1313  0.1343  0.1673  0.1935  0.4835
  16  H     2px  -0.0055 -0.0385  0.0525  0.6802 -0.0821  0.0992  0.5417  0.0091 -0.2106 -0.8801
  17  H     2px  -0.0011 -0.0018  0.1079 -0.1193 -0.1096 -0.1224 -0.1352  0.1284  0.2183  0.1779
  18  H     2py  -0.0110  0.0211 -0.0578 -0.2264 -0.1535  0.1313  0.1343  0.1673  0.1935  0.4835
  19  H     2py  -0.0055 -0.0385  0.0525 -0.6802 -0.0821  0.0992  0.5417  0.0091 -0.2106 -0.8801
  20  H     2py  -0.0011 -0.0018  0.1079  0.1193 -0.1096 -0.1224 -0.1352  0.1284  0.2183  0.1779
  21  H     2pz  -0.0026 -0.0170 -0.1243  0.0000  0.0277 -0.0019  0.4481 -0.2155 -0.2712  0.2581
  22  H     2pz   0.0117 -0.0730 -0.1622  0.0000  0.1319 -0.4723  1.3014 -0.8426  0.2212 -0.6680
  23  H     2pz  -0.0015  0.0087  0.1291  0.0000 -0.0699  0.0274 -0.7896  0.1824  0.1961  0.2441

     ORBITAL      11      12      13      14
     OCC.NO.   0.00005 0.00004 0.00002 0.00002
 
   1  C     2pz   0.0274  0.0000  0.0357 -0.0392
   2  C     2pz   0.3383  0.0000  0.6193 -0.4845
   3  C     2pz   0.1847  0.0000 -1.1031  0.6494
   4  C     2pz  -4.4352  0.0000  2.4391 -0.7374
   5  C     2pz  -3.2665  0.0000  0.7554  2.1027
   6  C     3d2- -0.5144  0.0000  0.3536 -0.0921
   7  C     3d2- -1.7588  0.0000  0.1915  0.2202
   8  C     3d2- -0.1876  0.0000 -0.1448 -0.8256
   9  H     1s   -0.0061  0.0000  0.0071 -0.0035
  10  H     1s    0.0241  0.0000  0.0097  0.0424
  11  H     1s   -0.7449  0.0000  1.1022 -0.2010
  12  H     1s    1.2824  0.0000 -1.9811  0.3023
  13  H     1s    6.5051  0.0000 -1.0136 -0.1379
  14  H     1s    1.2337  0.0000  1.9349 -3.9487
  15  H     2px  -0.5053 -0.8022 -0.1145  0.1222
  16  H     2px  -1.7651  0.7309  0.7715 -0.2201
  17  H     2px  -0.4031  0.4843 -0.0811  1.2451
  18  H     2py  -0.5053  0.8022 -0.1145  0.1222
  19  H     2py  -1.7651 -0.7309  0.7715 -0.2201
  20  H     2py  -0.4031 -0.4843 -0.0811  1.2451
  21  H     2pz   0.1330  0.0000  0.5775  0.9786
  22  H     2pz  -1.6441  0.0000 -0.6842 -1.3773
  23  H     2pz   0.2183  0.0000 -0.8709  1.3413

                            SYMMETRY LABEL  4

     ORBITAL       1       2       3       4       5       6       7       8       9      10
     OCC.NO.   1.96408 0.01847 0.00819 0.00145 0.00138 0.00100 0.00045 0.00031 0.00009 0.00007
 
   1  C     2py  -0.0098  0.0162  0.0115  0.0000  0.0112  0.0173 -0.0084  0.0268  0.0185  0.0226
   2  C     2py  -0.0579  0.0882  0.0441  0.0000  0.1240  0.1319  0.0437  0.2083  0.4438  0.5239
   3  C     2py  -0.1958  0.4017  0.3506  0.0000  0.2425  0.5505 -0.4685  0.7429 -0.2471 -0.4024
   4  C     2py  -0.3136  0.6926  0.0870  0.0000  0.0142 -0.8509  2.6307 -1.3363 -0.0591 -1.2804
   5  C     2py  -0.1696  0.0855 -0.1165  0.0000  0.9299 -1.2342  0.4203 -0.3670  2.7431 -0.9335
   6  C     3d1+ -0.0161 -0.0294  0.2170  0.0000  0.2587 -0.4733 -0.3363  0.3321 -0.6176  0.4920
   7  C     3d1+ -0.0280 -0.0463  0.3414  0.0000  0.7008 -0.8817  2.2654 -0.1274  1.2869 -0.9611
   8  C     3d1+ -0.0088  0.0007  0.0263  0.0000  0.0772 -0.0867  0.0910 -0.0451  0.3257 -0.4255
   9  H     1s   -0.0018 -0.0019  0.0014  0.0000 -0.0035 -0.0005  0.0014  0.0020  0.0043 -0.0048
  10  H     1s   -0.0134 -0.0163  0.0072  0.0000 -0.0203  0.0126 -0.0247 -0.0011  0.0085  0.0322
  11  H     1s   -0.0667 -0.0885  0.0644  0.0000 -0.2332 -0.0292  0.1711  0.1685  0.5138 -0.3579
  12  H     1s   -0.2039 -0.4232  0.3372  0.0000 -1.1218  0.3950 -1.4742  0.5802 -0.3467  0.1698
  13  H     1s   -0.2379 -0.6892 -0.5081  0.0000  0.0736  1.7267 -2.5018 -0.3745 -2.2881  3.4924
  14  H     1s   -0.0888 -0.0953 -0.6510  0.0000 -0.2472  0.6111  1.1195  1.0818 -2.1683 -1.5358
  15  H     2px   0.0110 -0.0211 -0.0578  0.2264  0.1535  0.1313  0.1343 -0.1673  0.1935  0.4835
  16  H     2px   0.0055  0.0385  0.0525  0.6802  0.0821  0.0992  0.5417 -0.0091 -0.2106 -0.8801
  17  H     2px   0.0011  0.0018  0.1079 -0.1193  0.1096 -0.1224 -0.1352 -0.1284  0.2183  0.1779
  18  H     2py   0.0026  0.0170 -0.1243  0.0000 -0.0277 -0.0019  0.4481  0.2155 -0.2712  0.2581
  19  H     2py  -0.0117  0.0730 -0.1622  0.0000 -0.1319 -0.4723  1.3014  0.8426  0.2212 -0.6680
  20  H     2py   0.0015 -0.0087  0.1291  0.0000  0.0699  0.0274 -0.7896 -0.1824  0.1961  0.2441
  21  H     2pz   0.0110 -0.0211 -0.0578 -0.2264  0.1535  0.1313  0.1343 -0.1673  0.1935  0.4835
  22  H     2pz   0.0055  0.0385  0.0525 -0.6802  0.0821  0.0992  0.5417 -0.0091 -0.2106 -0.8801
  23  H     2pz   0.0011  0.0018  0.1079  0.1193  0.1096 -0.1224 -0.1352 -0.1284  0.2183  0.1779

     ORBITAL      11      12      13      14
     OCC.NO.   0.00005 0.00004 0.00002 0.00002
 
   1  C     2py  -0.0274  0.0000 -0.0357 -0.0392
   2  C     2py  -0.3383  0.0000 -0.6193 -0.4845
   3  C     2py  -0.1847  0.0000  1.1031  0.6494
   4  C     2py   4.4352  0.0000 -2.4391 -0.7374
   5  C     2py   3.2665  0.0000 -0.7554  2.1027
   6  C     3d1+  0.5144  0.0000 -0.3536 -0.0921
   7  C     3d1+  1.7588  0.0000 -0.1915  0.2202
   8  C     3d1+  0.1876  0.0000  0.1448 -0.8256
   9  H     1s    0.0061  0.0000 -0.0071 -0.0035
  10  H     1s   -0.0241  0.0000 -0.0097  0.0424
  11  H     1s    0.7449  0.0000 -1.1022 -0.2010
  12  H     1s   -1.2824  0.0000  1.9811  0.3023
  13  H     1s   -6.5051  0.0000  1.0136 -0.1379
  14  H     1s   -1.2337  0.0000 -1.9349 -3.9487
  15  H     2px   0.5053  0.8022  0.1145  0.1222
  16  H     2px   1.7651 -0.7309 -0.7715 -0.2201
  17  H     2px   0.4031 -0.4843  0.0811  1.2451
  18  H     2py  -0.1330  0.0000 -0.5775  0.9786
  19  H     2py   1.6441  0.0000  0.6842 -1.3773
  20  H     2py  -0.2183  0.0000  0.8709  1.3413
  21  H     2pz   0.5053 -0.8022  0.1145  0.1222
  22  H     2pz   1.7651  0.7309 -0.7715 -0.2201
  23  H     2pz   0.4031  0.4843  0.0811  1.2451
  **********************************************************************
 
 MULLIKEN CHARGES FOR STATE NR  1
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C       H     
      1s     3.1505  0.8316
      2px    1.1062  0.0093
      2pz    1.1062  0.0093
      2py    1.1062  0.0093
      3d2+   0.0063  0.0000
      3d1+   0.0268  0.0000
      3d0    0.0063  0.0000
      3d1-   0.0268  0.0000
      3d2-   0.0268  0.0000
      Total  6.5624  0.8594
 
      N-E   -0.5624  0.1406
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
  **********************************************************************
 
  SUMMARY OF ENERGIES:
                ROOT:       1
        TOTAL ENERGY:    -40.41037761
 DAVIDSON CORRECTION:     -0.01384400
     ACPF CORRECTION:     -0.01020413
 
 
  Energies, machine-readable format:
  CI State   1     Total energy:    -40.41037761     QDav:     -0.01384400     QACPF:     -0.01020413
 
 
  EXPECTATION VALUES OF VARIOUS OPERATORS:
 (Note: Electronic multipoles include a negative sign.)
 
    PROPERTY :MLTPL  0   COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:    -10.00000000
          NUCLEAR:     10.00000000
            TOTAL:      0.00000000
 
    PROPERTY :MLTPLS 0   COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:     -7.25296689
          NUCLEAR:     10.00000000
            TOTAL:      2.74703311
 
    PROPERTY :MLTPL  2   COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:    -11.93883868
          NUCLEAR:      5.66440000
            TOTAL:     -6.27443868
 
    PROPERTY :MLTPL  2   COMPONENT:   4
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:    -11.93883867
          NUCLEAR:      5.66440000
            TOTAL:     -6.27443867
 
    PROPERTY :MLTPL  2   COMPONENT:   6
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:    -11.93883863
          NUCLEAR:      5.66440000
            TOTAL:     -6.27443863
 
    PROPERTY :KINETIC    COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:     40.37638354
          NUCLEAR:      0.00000000
            TOTAL:     40.37638354
 
    PROPERTY :ATTRACT    COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:   -120.02173975
          NUCLEAR:     13.42666118
            TOTAL:   -106.59507857
 
    PROPERTY :ATTRACTS   COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:   -117.93962101
          NUCLEAR:     13.42666118
            TOTAL:   -104.51295983
 
    PROPERTY :ONEHAM     COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:    -79.64535621
          NUCLEAR:     13.42666118
            TOTAL:    -66.21869503
 
    PROPERTY :ONEHAM 0   COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:    -79.64535621
          NUCLEAR:     13.42666118
            TOTAL:    -66.21869503
 
    PROPERTY :FCKINT     COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:     -3.77233515
          NUCLEAR:      0.00000000
            TOTAL:     -3.77233515
 
    PROPERTY :FOCK OP    COMPONENT:   1
     GAUGE ORIGIN:      0.00000000      0.00000000      0.00000000
             ROOT:       1
       ELECTRONIC:    -27.36519408
          NUCLEAR:      0.00000000
            TOTAL:    -27.36519408
 
--- Stop Module:  mrci at Fri Oct  7 14:26:51 2016 /rc=0 ---
*** 
--- Start Module: genano at Fri Oct  7 14:26:52 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module GENANO with 2000 MB of memory
                                              at 14:26:52 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module GENANO with 2000 MB of memory
                                              at 14:26:52 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 Carbon atom                                                             
 
 --------------------------------------------------
 
 Adding density matrix  1 with weight  0.500
 
 Reading one-el. file: ONE001
 nSym:    4
 nBas:   30   23   23   23
 
Number of primitives per shell:    9    5    3    0    0    0    0    0
 
 Reading orbital file: NAT001
 Orbital set: 
 * SCF orbitals                                                          
 
 --------------------------------------------------
 
 Adding density matrix  2 with weight  0.500
 
 Reading one-el. file: ONE002
 nSym:    4
 nBas:   30   23   23   23
 
 Reading orbital file: NAT002
 * TypeIndex information is IGNORED *
 Orbital set: 
 * MRCI                                                                  
 
 --------------------------------------------------
 
 *** Contraction coefficients for the 1s   shell ***
 
occ      2.0125  0.7171  0.0033  0.0000  0.0000  0.0000
lg(occ)  0.3037 -0.1444 -2.4759 -4.3186 -5.6136 -7.3831
         0.0009 -0.0002  0.0001 -0.0012  0.0044 -0.0064
         0.0073 -0.0012  0.0014 -0.0115  0.0293 -0.0865
         0.0366 -0.0059  0.0052 -0.0426  0.1767 -0.1306
         0.1318 -0.0245  0.0312 -0.2258  0.3835 -1.7612
         0.3218 -0.0633  0.0527 -0.1897  1.2411  3.8483
         0.4460 -0.1615  0.2763 -1.0856 -3.2754 -3.7686
         0.2201 -0.0995  0.0086  2.3503  2.4635  1.9138
        -0.0210  0.7007 -1.6009 -1.5850 -0.9787 -0.5610
        -0.0220  0.4367  1.5656  0.6990  0.3917  0.2031
 
 *** Contraction coefficients for the 2py  shell ***
 
occ      0.7388  0.0023  0.0004  0.0000  0.0000
lg(occ) -0.1315 -2.6400 -3.4379 -4.7169 -6.9152
         0.0159 -0.0265  0.0381 -0.0668  1.2263
         0.0939 -0.1326  0.3031 -1.3047 -1.0434
         0.3175 -0.7523  0.7274  1.6636  0.6492
         0.5237  0.1313 -1.6352 -1.1682 -0.3247
         0.2803  0.7559  1.1502  0.4961  0.1080
 
 *** Contraction coefficients for the 3d0  shell ***
 
occ      0.0056  0.0003  0.0001
lg(occ) -2.2540 -3.4860 -3.8701
         0.2977 -0.7074  0.8869
         0.7684  0.1001 -1.0956
         0.1051  0.7612  0.8862
 
Check sum is    4.097445
--- Stop Module:  genano at Fri Oct  7 14:26:52 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:26:52 2016 /rc=0 ---
--- Module auto spent 9 seconds