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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         = test031.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test031.input.7284
  |   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 14:33:24 2016 

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

  &SEWARD &END
    Title
    O4+ calculation RASSCF Energy: -294.85402103
    Symmetry
    y z
    Basis Set
    O.cc-pVDZ....
    O'             2.6692580609        1.1276401844        0.0000000000
    O"            -2.6692580609        1.1276401844        0.0000000000
    End of Basis
    !cp $Project.OneInt  OneRef
    !cp $Project.RunFile RunRef
  &SCF &END
    Occupation
      8   4   2   2
    Iterations
      30 40
    !ln -fs $Project.ScfOrb INPORB
  &SEWARD &END
    Title
    O4+ calculation RASSCF Energy: -294.85402103
    Symmetry
    y z
    OneOnly
    Basis Set
    O.cc-pVDZ....
    O'             2.6692580609        1.1276401844        0.0000000000
    O"            -2.6692580609        1.1276401844        0.0000000000
    End of Basis
    XField
      1
      15.000 0.0 0.0 4.0 0.0 0.0 0.0
    !ln -fs JOB001_ JOBIPH
  &RASSCF &END
    Thrs
      1.0D-9 2.0D-3 2.0D-3
    Iterations
      50 50
    LUMORB
    NactEl
      3 0 0
    InActive
      8   4   2   0
    Ras2
      0   2   0   2
    Symmetry
      2
    Spin
      4
    !rm -f JOBIPH 
    !ln -fs OneRef  ONEINT
    !cp RunRef $Project.RunFile
    !ln -fs JOB001_ JOBOLD
    !ln -fs JOB001  JOBIPH
  &RASSCF &END
    Thrs
      1.0D-9 2.0D-3 2.0D-3
    JOBIPH
    CIRestart
    NactEl
      3 0 0
    InActive
      8   4   2   0
    Ras2
      0   2   0   2
    Symmetry
      2
    Spin
      4
    Levsh
      0.5
    Iterations
      50 50 
    !rm -f JOBOLD  
    !rm -f JOBIPH  
    !rm -f ONEINT  
    !rm -f $Project.RunFile 
    !rm $Project.OneInt
  &SEWARD &END
    Title
    O4+ calculation RASSCF Energy: -294.85402103
    Symmetry
    y z
    OneOnly
    Basis Set
    O.cc-pVDZ....
    O'             2.6692580609        1.1276401844        0.0000000000
    O"            -2.6692580609        1.1276401844        0.0000000000
    End of Basis
    XField
      1
      -15.000 0.0 0.0 4.0 0.0 0.0 0.0
    !ln -fs JOB002_ JOBIPH
  &RASSCF &END
    Thrs
      1.0D-9 2.0D-3 2.0D-3
    Iterations
      50 50
    LUMORB
    NactEl
      3 0 0
    InActive
      8   4   2   0
    Ras2
      0   2   0   2
    Symmetry
      2
    Spin
      4
    !rm -f JOBIPH 
    !ln -fs OneRef  ONEINT
    !cp RunRef $Project.RunFile
    !ln -fs JOB002_ JOBOLD
    !ln -fs JOB002  JOBIPH
  &RASSCF &END
    Thrs
      1.0D-9 2.0D-3 2.0D-3
    Iterations
      50 50
    JobIph
    CIRestart
    NactEl
      3 0 0
    InActive
      8   4   2   0
    Ras2
      0   2   0   2
    Symmetry
      2
    Spin
      4
    Levsh
      0.5
    !rm -f JOBOLD  
    !rm -f JOBIPH  
    !rm -f ONEINT  
    !rm -f $Project.RunFile 
    !ln -fs OneRef ONEINT
    !ln -fs RunRef RUNFILE
  &RASSI &END
    Nrofjobiphs
      2 1 1
      1
      1

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

--- Start Module: seward at Fri Oct  7 14:33:25 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:33:25 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:
                          O4+ calculation RASSCF Energy: -294.85402103                  
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the xz-plane  
                    Reflection in the xy-plane  
 
 
                    Character Table for C2v
 
                             E   s(xz) s(xy) C2(x)
                    a1       1     1     1     1  x
                    b1       1    -1     1    -1  y, xy, Rz
                    b2       1     1    -1    -1  z, xz, Ry
                    a2       1    -1    -1     1  yz, Rx, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:O.CC-PVDZ......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       9       3        X                  
         p       4       2        X                  
         d       1       1                 X         
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      O'               2.669258       1.127640       0.000000              1.412511       0.596721       0.000000
        2      O'               2.669258      -1.127640       0.000000              1.412511      -0.596721       0.000000
        3      O"              -2.669258       1.127640       0.000000             -1.412511       0.596721       0.000000
        4      O"              -2.669258      -1.127640       0.000000             -1.412511      -0.596721       0.000000
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 O'            2 O'            3 O"            4 O"    
    1 O'       0.000000
    2 O'       2.255280        0.000000
    3 O"       5.338516        5.795347        0.000000
    4 O"       5.795347        5.338516        2.255280        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 O'            2 O'            3 O"            4 O"    
    1 O'       0.000000
    2 O'       1.193443        0.000000
    3 O"       2.825021        3.066765        0.000000
    4 O"       3.066765        2.825021        1.193443        0.000000
 
 
            Nuclear Potential Energy            102.81907832 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions           20   20    8    8
 
--- Stop Module:  seward at Fri Oct  7 14:33:26 2016 /rc=0 ---
*** Obsolete! use >>COPY command
*** Obsolete! use >>COPY command
*** 
--- Start Module: scf at Fri Oct  7 14:33:27 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:33:27 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                    O4+ calculation RASSCF Energy: -294.85402103              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:33:25 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   O'         1.41251   0.59672   0.00000
       2   O"        -1.41251   0.59672   0.00000
       3   O'         1.41251  -0.59672   0.00000
       4   O"        -1.41251  -0.59672   0.00000
      --------------------------------------------
      Nuclear repulsion energy =  102.819078
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  b1  b2  a2
      Frozen orbitals                0   0   0   0
      Occupied orbitals              8   4   2   2
      Secondary orbitals            12  16   6   6
      Deleted orbitals               0   0   0   0
      Total number of orbitals      20  20   8   8
      Number of basis functions     20  20   8   8
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core               40
      Maximum number of NDDO SCF iterations            30
      Maximum number of HF  SCF iterations             40
      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   -298.73542425   -613.17341046    211.61890788  0.00E+00   0.17E+00*  0.21E+00*   0.80E+01   0.11E+03   NoneDa    0.
   2   -299.06988217   -617.43966366    215.55070317 -0.33E+00*  0.62E-01*  0.51E-01*   0.24E+01   0.35E+00   Damp      0.
   3   -299.08545316   -615.85478339    213.95025192 -0.16E-01*  0.19E-01*  0.51E-01*   0.57E+00   0.36E+01   QNRc2D    0.
   4   -299.08664525   -616.36200834    214.45628477 -0.12E-02*  0.47E-02*  0.45E-02*   0.83E-01   0.34E+00   QNRc2D    0.
   5   -299.08676539   -616.23824233    214.33239862 -0.12E-03*  0.87E-03*  0.52E-03*   0.70E-02   0.13E-01   QNRc2D    0.
   6   -299.08676789   -616.23119557    214.32534937 -0.25E-05*  0.74E-04*  0.48E-04    0.10E-02   0.20E-02   QNRc2D    0.
   7   -299.08676790   -616.23132849    214.32548227 -0.17E-07*  0.90E-05   0.51E-05    0.12E-03   0.11E-03   QNRc2D    0.
   8   -299.08676790   -616.23136332    214.32551710 -0.29E-09   0.12E-05   0.91E-06    0.24E-04   0.38E-04   QNRc2D    0.
 
       Convergence after  8 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -299.0867679039
      One-electron energy                            -616.2313633236
      Two-electron energy                             214.3255171008
      Nuclear repulsion energy                        102.8190783189
      Kinetic energy (interpolated)                   298.9868393645
      Virial theorem                                    1.0003342239
      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              0.0000009078
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a1 
 
          Orbital        1         2         3         4         5         6         7         8
          Energy      -20.7384  -20.7384   -1.6785   -1.6741   -0.7454   -0.7398   -0.6814   -0.6377
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 O'    1s      0.7073   -0.7072    0.0005   -0.0008    0.0110    0.0084    0.0018   -0.0019
        2 O'    2s      0.0008   -0.0006    0.6589   -0.6624   -0.1857   -0.2029    0.0437   -0.0320
        3 O'    *s     -0.0003    0.0001   -0.1134    0.1156   -0.1629   -0.1511    0.0024    0.0032
        4 O'    2px    -0.0001   -0.0001   -0.0025   -0.0010    0.0524   -0.0268    0.6010    0.6375
        5 O'    *px     0.0002    0.0001    0.0000    0.0007    0.0064   -0.0062    0.0156    0.0079
        6 O'    2py    -0.0018    0.0018   -0.2373    0.2390   -0.6747   -0.6784    0.0633   -0.0347
        7 O'    *py     0.0015   -0.0014    0.0672   -0.0671    0.0732    0.0733   -0.0038    0.0020
        8 O'    *d2-    0.0000    0.0000    0.0003    0.0000   -0.0030    0.0017   -0.0395   -0.0415
        9 O'    *d0     0.0003   -0.0003   -0.0146    0.0145   -0.0165   -0.0168    0.0023   -0.0014
       10 O'    *d2+    0.0001   -0.0001   -0.0218    0.0224   -0.0273   -0.0268    0.0006    0.0002
       11 O"    1s     -0.7073   -0.7072    0.0005    0.0008    0.0110   -0.0084    0.0018    0.0019
       12 O"    2s     -0.0008   -0.0006    0.6589    0.6624   -0.1857    0.2029    0.0437    0.0320
       13 O"    *s      0.0003    0.0001   -0.1134   -0.1156   -0.1629    0.1511    0.0024   -0.0032
       14 O"    2px    -0.0001    0.0001    0.0025   -0.0010   -0.0524   -0.0268   -0.6010    0.6375
       15 O"    *px     0.0002   -0.0001    0.0000    0.0007   -0.0064   -0.0062   -0.0156    0.0079
       16 O"    2py     0.0018    0.0018   -0.2373   -0.2390   -0.6747    0.6784    0.0633    0.0347
       17 O"    *py    -0.0015   -0.0014    0.0672    0.0671    0.0732   -0.0733   -0.0038   -0.0020
       18 O"    *d2-    0.0000    0.0000   -0.0003    0.0000    0.0030    0.0017    0.0395   -0.0415
       19 O"    *d0    -0.0003   -0.0003   -0.0146   -0.0145   -0.0165    0.0168    0.0023    0.0014
       20 O"    *d2+   -0.0001   -0.0001   -0.0218   -0.0224   -0.0273    0.0268    0.0006   -0.0002

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1         2         3         4         5         6         7         8
          Energy      -20.7374  -20.7374   -1.1049   -1.0982    0.0122    0.0540    0.4659    0.4824
          Occ. No.      2.0000    2.0000    2.0000    2.0000    0.0000    0.0000    0.0000    0.0000
 
        1 O'    1s     -0.7074   -0.7074   -0.0048   -0.0053   -0.0028   -0.0022   -0.0163    0.0154
        2 O'    2s     -0.0013   -0.0011   -0.7074   -0.7137   -0.0301   -0.0265    0.3663   -0.3663
        3 O'    *s      0.0029    0.0025   -0.0496   -0.0490    0.0019   -0.0059    1.1149   -1.0883
        4 O'    2px     0.0000    0.0000    0.0025   -0.0002   -0.6540    0.7059   -0.0261   -0.0271
        5 O'    *px    -0.0001    0.0001    0.0027   -0.0018   -0.2063    0.1792    0.0186    0.0192
        6 O'    2py     0.0019    0.0019   -0.2079   -0.2099   -0.0084   -0.0059   -0.5661    0.6041
        7 O'    *py    -0.0024   -0.0023    0.0417    0.0451    0.0177    0.0231   -0.9969    0.9495
        8 O'    *d2-    0.0000    0.0000    0.0000    0.0000   -0.0066    0.0074   -0.0001   -0.0005
        9 O'    *d0    -0.0001   -0.0001   -0.0069   -0.0071   -0.0009   -0.0005    0.0059   -0.0078
       10 O'    *d2+    0.0005    0.0005   -0.0088   -0.0082    0.0020    0.0017    0.0098   -0.0140
       11 O"    1s      0.7074   -0.7074   -0.0048    0.0053   -0.0028    0.0022   -0.0163   -0.0154
       12 O"    2s      0.0013   -0.0011   -0.7074    0.7137   -0.0301    0.0265    0.3663    0.3663
       13 O"    *s     -0.0029    0.0025   -0.0496    0.0490    0.0019    0.0059    1.1149    1.0883
       14 O"    2px     0.0000    0.0000   -0.0025   -0.0002    0.6540    0.7059    0.0261   -0.0271
       15 O"    *px    -0.0001   -0.0001   -0.0027   -0.0018    0.2063    0.1792   -0.0186    0.0192
       16 O"    2py    -0.0019    0.0019   -0.2079    0.2099   -0.0084    0.0059   -0.5661   -0.6041
       17 O"    *py     0.0024   -0.0023    0.0417   -0.0451    0.0177   -0.0231   -0.9969   -0.9495
       18 O"    *d2-    0.0000    0.0000    0.0000    0.0000    0.0066    0.0074    0.0001   -0.0005
       19 O"    *d0     0.0001   -0.0001   -0.0069    0.0071   -0.0009    0.0005    0.0059    0.0078
       20 O"    *d2+   -0.0005    0.0005   -0.0088    0.0082    0.0020   -0.0017    0.0098    0.0140

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2
          Energy       -0.7783   -0.7726
          Occ. No.      2.0000    2.0000
 
        1 O'    2pz     0.6752    0.6811
        2 O'    *pz    -0.0462   -0.0494
        3 O'    *d1-   -0.0275   -0.0278
        4 O'    *d1+   -0.0005    0.0001
        5 O"    2pz     0.6752   -0.6811
        6 O"    *pz    -0.0462    0.0494
        7 O"    *d1-   -0.0275    0.0278
        8 O"    *d1+    0.0005    0.0001

      Molecular orbitals for symmetry species 4: a2 
 
          Orbital        1         2
          Energy       -0.4662   -0.4614
          Occ. No.      2.0000    2.0000
 
        1 O'    2pz     0.7654   -0.7714
        2 O'    *pz     0.0598   -0.0552
        3 O'    *d1-    0.0054   -0.0056
        4 O'    *d1+   -0.0005   -0.0001
        5 O"    2pz     0.7654    0.7714
        6 O"    *pz     0.0598    0.0552
        7 O"    *d1-    0.0054    0.0056
        8 O"    *d1+    0.0005   -0.0001
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     2.0005  2.0005
      2s     1.9322  1.9322
      2px    0.9696  0.9696
      2pz    2.0148  2.0148
      2py    1.2668  1.2668
      *s    -0.0499 -0.0499
      *px    0.0186  0.0186
      *pz   -0.0232 -0.0232
      *py   -0.1675 -0.1675
      *d2+   0.0129  0.0129
      *d1+   0.0000  0.0000
      *d0    0.0050  0.0050
      *d1-   0.0085  0.0085
      *d2-   0.0118  0.0118
      Total  8.0000  8.0000
 
      N-E    0.0000  0.0000
 
      Total electronic charge=   32.000000
 
      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=  -18.0194              XY=    0.0000              XZ=    0.0000              YY=  -21.0016
                    YZ=    0.0000              ZZ=  -21.3682
      In traceless form (Debye*Ang)
                    XX=    3.1655              XY=    0.0000              XZ=    0.0000              YY=   -1.3078
                    YZ=    0.0000              ZZ=   -1.8577
--- Stop Module:  scf at Fri Oct  7 14:33:28 2016 /rc=0 ---
*** Obsolete! use >>LINK or >>LINK FORCE command
--- Start Module: seward at Fri Oct  7 14:33:28 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:33:28 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
                  External field from     1 point(s) added to the one-electron Hamiltonian
 
 Title:
                          O4+ calculation RASSCF Energy: -294.85402103                  
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the xz-plane  
                    Reflection in the xy-plane  
 
 
                    Character Table for C2v
 
                             E   s(xz) s(xy) C2(x)
                    a1       1     1     1     1  x
                    b1       1    -1     1    -1  y, xy, Rz
                    b2       1     1    -1    -1  z, xz, Ry
                    a2       1    -1    -1     1  yz, Rx, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:O.CC-PVDZ......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       9       3        X                  
         p       4       2        X                  
         d       1       1                 X         
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      O'               2.669258       1.127640       0.000000              1.412511       0.596721       0.000000
        2      O'               2.669258      -1.127640       0.000000              1.412511      -0.596721       0.000000
        3      O"              -2.669258       1.127640       0.000000             -1.412511       0.596721       0.000000
        4      O"              -2.669258      -1.127640       0.000000             -1.412511      -0.596721       0.000000
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 O'            2 O'            3 O"            4 O"    
    1 O'       0.000000
    2 O'       2.255280        0.000000
    3 O"       5.338516        5.795347        0.000000
    4 O"       5.795347        5.338516        2.255280        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 O'            2 O'            3 O"            4 O"    
    1 O'       0.000000
    2 O'       1.193443        0.000000
    3 O"       2.825021        3.066765        0.000000
    4 O"       3.066765        2.825021        1.193443        0.000000
 
  External field specification in au
  ==================================
      x           y           z           Z         my(x)       my(y)       my(z
 )                                                                        
 15.000000    0.000000    0.000000    4.000000    0.000000    0.000000    0.000000
 
 
 
            Nuclear Potential Energy            102.81907832 au
 
                    Nuclear-External Field Potential Energy       8.78346814 au
                    External Field Potential Energy               0.00000000 au 
 
 
            Total Nuclear Potential Energy            111.60254646 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions           20   20    8    8
 
--- Stop Module:  seward at Fri Oct  7 14:33:29 2016 /rc=0 ---
*** Obsolete! use >>LINK or >>LINK FORCE command
--- Start Module: rasscf at Fri Oct  7 14:33:30 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:33:30 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
      O4+ calculation RASSCF Energy: -294.85402103                                                                            
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:33:29 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   O'         1.41251   0.59672   0.00000
       2   O"        -1.41251   0.59672   0.00000
       3   O'         1.41251  -0.59672   0.00000
       4   O"        -1.41251  -0.59672   0.00000
      --------------------------------------------
      Nuclear repulsion energy =  111.602546
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
      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: Conventional
      Maximum number of macro iterations        50
      Maximum number of SX iterations           50
      Threshold for RASSCF energy            0.100E-08
      Threshold for max MO rotation          0.200E-02
      Threshold for max BLB element          0.200E-02
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
      The MO-coefficients are taken from the file:
      INPORB                                                                                                                          
      Title: SCF orbitals                                                                  
 
      Total molecular charge    1.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            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   13    1  -298.45069802    0.00E+00   0.54E-01*   7   9 1 -0.14E+00*  0.00   0.00     SX     NO      0.00
        2   1   13    1  -298.51116508   -0.60E-01*  0.13E-01*   2   4 3  0.48E-01*  0.00   0.00     SX     NO      0.00
        3   1   10    1  -298.51435401   -0.32E-02* -0.36E-02*   7   9 1 -0.11E-01*  0.00   0.00     SX     NO      0.00
        4   1    9    1  -298.51460173   -0.25E-03* -0.11E-02    1   3 3 -0.38E-02*  0.00   0.00     SX     NO      0.00
        5   1    8    1  -298.51462044   -0.19E-04*  0.26E-03    7   9 1 -0.11E-02   0.00   0.87     QN    YES      0.00
        6   1    7    1  -298.51462213   -0.17E-05*  0.64E-04    7   9 1 -0.18E-03   0.00   1.16     QN    YES      0.00
        7   1    6    1  -298.51462219   -0.67E-07*  0.10E-04    8   9 1 -0.33E-04   0.00   0.97     QN    YES      0.00
        8   1    5    1  -298.51462219   -0.14E-08* -0.18E-05    8   9 1  0.51E-05   0.00   0.87     QN    YES      0.00
        9   1    4    1  -298.51462219   -0.90E-10  -0.94E-06    4   6 2 -0.11E-05   0.00   1.18     QN    YES      0.00
      Convergence after  9 iterations
       10   1    4    1  -298.51462219   -0.63E-11  -0.94E-06    4   6 2 -0.32E-06   0.00   1.18     QN    YES      0.00
 
      ************************************************************************************************************************
                                                      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=    -298.514622
      conf/sym  22 44     Coeff  Weight
             1  u0 uu   1.00000 1.00000
 
      Natural orbitals and occupation numbers for root  1
      sym 2:   1.000000   0.000000
      sym 4:   1.000000   1.000000
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
 
      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                            -298.51462219
      RASSCF energy for state  1                   -298.51462219
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients              -0.133E-05
      Max non-diagonal density matrix element    -0.943E-06
      Maximum BLB matrix element                 -0.323E-06
      (orbital pair   4,   6 in symmetry   2)
      Norm of electronic gradient            0.799E-06
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =       -298.51462219
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: a1 
 
 
      Orbital            1         2         3         4         5         6         7         8
      Energy      -21.5133  -21.2301   -2.3875   -2.1736   -1.4361   -1.3506   -1.2335   -1.2151
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 O'    1s      0.0001   -1.0002    0.0002   -0.0003    0.0015    0.0023    0.0130    0.0011
    2 O'    2s      0.0002   -0.0011    0.0081   -0.9311    0.0065    0.0114   -0.2821   -0.0013
    3 O'    *s     -0.0002    0.0003   -0.0019    0.1597   -0.0092   -0.0179   -0.2178   -0.0083
    4 O'    2px    -0.0001    0.0000   -0.0026    0.0019    0.0175    0.1111   -0.0235    0.9046
    5 O'    *px     0.0002   -0.0001    0.0021    0.0009    0.0048   -0.0028    0.0000   -0.0177
    6 O'    2py     0.0000    0.0026   -0.0025    0.3369   -0.0121   -0.0450   -0.9603   -0.0215
    7 O'    *py     0.0001   -0.0020    0.0014   -0.0932    0.0023    0.0077    0.1071    0.0041
    8 O'    *d2-    0.0000    0.0000    0.0002   -0.0003   -0.0007   -0.0060    0.0017   -0.0481
    9 O'    *d0     0.0000   -0.0002   -0.0002    0.0194   -0.0001   -0.0003   -0.0224   -0.0002
   10 O'    *d2+    0.0000   -0.0003    0.0000    0.0316   -0.0009   -0.0038   -0.0397   -0.0015
   11 O"    1s     -1.0000    0.0000    0.0132    0.0005    0.0015    0.0029    0.0018    0.0039
   12 O"    2s      0.0001    0.0002    0.9825    0.0122   -0.3607    0.0366    0.0142    0.0390
   13 O"    *s     -0.0004   -0.0002   -0.2218   -0.0044   -0.1410   -0.0084   -0.0075   -0.0155
   14 O"    2px     0.0000    0.0001    0.0037   -0.0033   -0.0363   -0.9337    0.0485    0.1600
   15 O"    *px     0.0000   -0.0002    0.0017    0.0003    0.0011    0.0584   -0.0115   -0.0178
   16 O"    2py     0.0027    0.0000   -0.3614   -0.0051   -1.0002    0.0408    0.0119    0.0205
   17 O"    *py    -0.0021    0.0001    0.1016    0.0010    0.1723   -0.0048   -0.0024   -0.0009
   18 O"    *d2-    0.0000    0.0000   -0.0004    0.0003    0.0011    0.0628   -0.0036   -0.0106
   19 O"    *d0    -0.0003    0.0000   -0.0212   -0.0001   -0.0237    0.0018    0.0004    0.0014
   20 O"    *d2+   -0.0001    0.0000   -0.0346   -0.0008   -0.0400   -0.0002    0.0001   -0.0016
 
 
 
      Molecular orbitals for symmetry species 2: b1 
 
 
      Orbital            1         2         3         4         5         7         8
      Energy      -21.5121  -21.2291   -1.7809   -1.5953    0.0000   -0.1858   -0.0146
      Occ. No.      2.0000    2.0000    2.0000    2.0000    1.0000    0.0000    0.0000
 
    1 O'    1s      0.0000   -1.0004   -0.0001   -0.0064   -0.0014   -0.0012    0.0209
    2 O'    2s     -0.0001   -0.0018   -0.0150   -1.0038   -0.0105    0.0192   -0.5190
    3 O'    *s      0.0002    0.0039   -0.0001   -0.0816    0.0114    0.0659   -1.5283
    4 O'    2px     0.0000    0.0000    0.0023    0.0035   -1.0906   -0.0177   -0.0013
    5 O'    *px    -0.0001    0.0000    0.0000    0.0012   -0.0672    0.0154   -0.0008
    6 O'    2py     0.0000    0.0027   -0.0042   -0.2937   -0.0045   -0.0158    0.8442
    7 O'    *py    -0.0001   -0.0034   -0.0006    0.0702   -0.0030   -0.0660    1.3413
    8 O'    *d2-    0.0000    0.0000    0.0001    0.0000   -0.0063    0.0000   -0.0005
    9 O'    *d0     0.0000    0.0003    0.0000   -0.0069   -0.0007   -0.0004   -0.0103
   10 O'    *d2+    0.0000    0.0005   -0.0006   -0.0141    0.0006   -0.0010   -0.0190
   11 O"    1s      1.0002    0.0000   -0.0236    0.0013   -0.0026   -0.0006    0.0007
   12 O"    2s      0.0006    0.0001   -1.0875    0.0255   -0.0268    0.5709    0.0194
   13 O"    *s     -0.0030   -0.0003   -0.0058   -0.0032    0.0067    1.1949    0.0094
   14 O"    2px     0.0000    0.0001   -0.0067   -0.0036    0.0638    0.0031   -0.0445
   15 O"    *px     0.0000   -0.0002   -0.0043   -0.0052    0.0168   -0.0071    0.0377
   16 O"    2py    -0.0028    0.0000   -0.3125    0.0072   -0.0080   -1.0265   -0.0728
   17 O"    *py     0.0033    0.0001    0.1095   -0.0043    0.0102   -0.9603    0.0231
   18 O"    *d2-    0.0000    0.0000   -0.0002    0.0001    0.0007   -0.0010   -0.0002
   19 O"    *d0    -0.0002    0.0000   -0.0083    0.0004   -0.0012    0.0188    0.0025
   20 O"    *d2+   -0.0007    0.0000   -0.0119   -0.0003    0.0019    0.0323    0.0048
 
 
 
      Molecular orbitals for symmetry species 3: b2 
 
 
      Orbital            1         2
      Energy       -1.4106   -1.2107
      Occ. No.      2.0000    2.0000
 
    1 O'    2pz     0.0094    0.9217
    2 O'    *pz     0.0008   -0.0287
    3 O'    *d1-   -0.0005   -0.0489
    4 O'    *d1+   -0.0004   -0.0005
    5 O"    2pz     0.9906   -0.0187
    6 O"    *pz    -0.1057    0.0049
    7 O"    *d1-   -0.0540    0.0010
    8 O"    *d1+    0.0014    0.0006
 
 
 
      Molecular orbitals for symmetry species 4: a2 
 
 
      Orbital            1         2
      Energy        0.0000    0.0000
      Occ. No.      1.0000    1.0000
 
    1 O'    2pz     0.7809   -0.7837
    2 O'    *pz     0.0360   -0.0346
    3 O'    *d1-    0.0047   -0.0047
    4 O'    *d1+   -0.0005    0.0001
    5 O"    2pz     0.8292    0.8354
    6 O"    *pz    -0.0450   -0.0503
    7 O"    *d1-    0.0037    0.0038
    8 O"    *d1+    0.0012    0.0007

      Von Neumann Entropy (Root  1) =  1.50000
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     2.0006  2.0003
      2s     1.9295  2.0826
      2px    1.4858  1.0497
      2pz    1.5057  1.6102
      2py    1.2668  1.3174
      *s    -0.0404 -0.1802
      *px    0.0002 -0.0592
      *pz   -0.0158 -0.1213
      *py   -0.1748 -0.2391
      *d2+   0.0136  0.0143
      *d1+   0.0000  0.0000
      *d0    0.0045  0.0051
      *d1-   0.0101  0.0111
      *d2-   0.0099  0.0135
      Total  7.9957  7.5043
 
      N-E    0.0043  0.4957
 
      Total electronic charge=   31.000000
 
      Total            charge=    1.000000
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    1.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=   -6.7359               Y=    0.0000               Z=    0.0000           Total=    6.7359
      Center of Charge (Ang)
                     X=   -1.40237345               Y=    0.00000000               Z=    0.00000000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=   -7.8061              XY=    0.0000              XZ=    0.0000              YY=  -17.0808
                    YZ=    0.0000              ZZ=  -18.4220
      In traceless form (Debye*Ang)
                    XX=    9.9453              XY=    0.0000              XZ=    0.0000              YY=   -3.9667
                    YZ=    0.0000              ZZ=   -5.9786

      Mulliken spin population Analysis for root number:  1
      ---------------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken spin population per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     0.0000  0.0000
      2s     0.0000  0.0000
      2px    0.4777  0.0026
      2pz    0.4859  0.5169
      2py    0.0000  0.0000
      *s     0.0000  0.0000
      *px    0.0183  0.0007
      *pz    0.0135 -0.0173
      *py    0.0000  0.0001
      *d2+   0.0000  0.0000
      *d1+   0.0000  0.0000
      *d0    0.0000  0.0000
      *d1-   0.0006  0.0004
      *d2-   0.0006  0.0000
      Total  0.9966  0.5034
 
      Total electronic spin=    3.000000
 
      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 14:33:31 2016 /rc=0 ---
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>LINK or >>LINK FORCE command
*** Obsolete! use >>COPY command
*** Obsolete! use >>LINK or >>LINK FORCE command
*** Obsolete! use >>LINK or >>LINK FORCE command
--- Start Module: rasscf at Fri Oct  7 14:33:32 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:33:33 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
      O4+ calculation RASSCF Energy: -294.85402103                                                                            
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:33:25 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   O'         1.41251   0.59672   0.00000
       2   O"        -1.41251   0.59672   0.00000
       3   O'         1.41251  -0.59672   0.00000
       4   O"        -1.41251  -0.59672   0.00000
      --------------------------------------------
      Nuclear repulsion energy =  102.819078
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
      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: Conventional
      Maximum number of macro iterations        50
      Maximum number of SX iterations           50
      Threshold for RASSCF energy            0.100E-08
      Threshold for max MO rotation          0.200E-02
      Threshold for max BLB element          0.200E-02
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
      Starting CI array(s) will be read from file JOBOLD (or JOBIPH)
      The MO-coefficients are taken from the file JOBOLD
      Title:(No title given)                                                        
 
      Total molecular charge    1.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            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    7    1  -298.74265485    0.00E+00  -0.20E-01*   2   8 3 -0.24E-01*  0.06   0.00     SX     NO      0.00
        2   1    7    1  -298.74396686   -0.13E-02* -0.11E-01*   2   8 3  0.42E-02*  0.05   0.00     SX     NO      0.00
        3   1    7    1  -298.74402687   -0.60E-04*  0.27E-02*   4   5 2  0.13E-02   0.05   0.00     SX     NO      0.00
        4   1    6    1  -298.74403250   -0.56E-05* -0.20E-02    4   5 2  0.44E-03   0.05   0.00     SX     NO      0.00
        5   1    7    1  -298.74403332   -0.82E-06* -0.11E-02    4   5 2  0.22E-03   0.05   1.56     LS    YES      0.00
        6   1    7    1  -298.74403344   -0.12E-06*  0.60E-03    7  12 1 -0.19E-03   0.05   0.99     QN    YES      0.00
        7   1    7    1  -298.74403353   -0.84E-07*  0.15E-03    8  13 1 -0.55E-04   0.05   0.95     QN    YES      0.00
        8   1    5    1  -298.74403353   -0.54E-08* -0.10E-03    8  14 1 -0.12E-04   0.05   1.35     QN    YES      0.00
        9   1    4    1  -298.74403353   -0.71E-09   0.48E-05    8  13 1  0.37E-05   0.05   0.89     QN    YES      0.00
      Convergence after  9 iterations
       10   1    4    1  -298.74403353   -0.26E-10   0.48E-05    1   3 3 -0.10E-05   0.05   0.89     QN    YES      0.00
 
      ************************************************************************************************************************
                                                      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=    -298.744034
      conf/sym  22 44     Coeff  Weight
             1  u0 uu   1.00000 1.00000
 
      Natural orbitals and occupation numbers for root  1
      sym 2:   1.000000   0.000000
      sym 4:   1.000000   1.000000
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
 
      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                            -298.74403353
      RASSCF energy for state  1                   -298.74403353
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients              -0.839E-05
      Max non-diagonal density matrix element     0.481E-05
      Maximum BLB matrix element                 -0.103E-05
      (orbital pair   1,   3 in symmetry   3)
      Norm of electronic gradient            0.318E-05
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =       -298.74403353
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: a1 
 
 
      Orbital            1         2         3         4         5         6         7         8
      Energy      -21.2770  -20.9190   -2.1520   -1.8598   -1.2016   -1.1155   -0.9222   -0.8977
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 O'    1s      0.0001   -1.0002    0.0002   -0.0007    0.0014    0.0020    0.0139    0.0030
    2 O'    2s      0.0002   -0.0010    0.0060   -0.9328    0.0073    0.0171   -0.2676    0.0994
    3 O'    *s     -0.0002    0.0003   -0.0016    0.1615   -0.0083   -0.0149   -0.2184    0.0182
    4 O'    2px    -0.0001    0.0001   -0.0026    0.0093    0.0100    0.0683    0.1902    0.8918
    5 O'    *px     0.0002   -0.0001    0.0021    0.0043    0.0047   -0.0035   -0.0008   -0.0212
    6 O'    2py     0.0000    0.0026   -0.0018    0.3373   -0.0088   -0.0323   -0.9406    0.1989
    7 O'    *py     0.0001   -0.0020    0.0012   -0.0938    0.0020    0.0062    0.1064   -0.0170
    8 O'    *d2-    0.0000    0.0000    0.0002   -0.0011   -0.0002   -0.0035   -0.0071   -0.0482
    9 O'    *d0     0.0000   -0.0002   -0.0002    0.0193    0.0000    0.0000   -0.0216    0.0064
   10 O'    *d2+    0.0000   -0.0003    0.0001    0.0319   -0.0007   -0.0034   -0.0395    0.0043
   11 O"    1s     -1.0000    0.0000    0.0130    0.0005    0.0017    0.0005    0.0032    0.0047
   12 O"    2s      0.0000    0.0002    0.9819    0.0102   -0.3598    0.0049    0.0248    0.0401
   13 O"    *s     -0.0004   -0.0002   -0.2209   -0.0042   -0.1427   -0.0018   -0.0139   -0.0199
   14 O"    2px     0.0000    0.0001    0.0002   -0.0041   -0.0013   -0.9416    0.0632    0.1047
   15 O"    *px     0.0000   -0.0002    0.0004    0.0003    0.0004    0.0589   -0.0153   -0.0158
   16 O"    2py     0.0027    0.0000   -0.3608   -0.0046   -1.0000    0.0031    0.0139    0.0133
   17 O"    *py    -0.0021    0.0001    0.1016    0.0009    0.1704   -0.0001   -0.0023    0.0011
   18 O"    *d2-    0.0000    0.0000   -0.0001    0.0003    0.0001    0.0629   -0.0046   -0.0068
   19 O"    *d0    -0.0003    0.0000   -0.0211    0.0000   -0.0237    0.0002    0.0008    0.0014
   20 O"    *d2+   -0.0001    0.0000   -0.0346   -0.0008   -0.0398   -0.0001   -0.0006   -0.0022
 
 
 
      Molecular orbitals for symmetry species 2: b1 
 
 
      Orbital            1         2         3         4         5         6         7
      Energy      -21.2757  -20.9180   -1.5465   -1.2820    0.0000    0.0000    0.0480
      Occ. No.      2.0000    2.0000    2.0000    2.0000    1.0000    0.0000    0.0000
 
    1 O'    1s      0.0000   -1.0004    0.0000   -0.0069   -0.0067   -0.0271   -0.0009
    2 O'    2s     -0.0001   -0.0018   -0.0109   -1.0051   -0.0559   -0.1445    0.0135
    3 O'    *s      0.0002    0.0039    0.0000   -0.0771    0.0404    0.1523    0.0470
    4 O'    2px     0.0000    0.0002    0.0023    0.0201   -1.0754    0.2130   -0.0165
    5 O'    *px    -0.0001   -0.0001    0.0000    0.0123   -0.0671    0.0051    0.0136
    6 O'    2py     0.0000    0.0027   -0.0030   -0.2945   -0.0181   -0.0406   -0.0079
    7 O'    *py    -0.0001   -0.0033   -0.0007    0.0685    0.0003    0.0228   -0.0482
    8 O'    *d2-    0.0000    0.0000    0.0001    0.0005   -0.0065   -0.0005    0.0000
    9 O'    *d0     0.0000    0.0003    0.0000   -0.0070   -0.0028   -0.0108   -0.0004
   10 O'    *d2+    0.0000    0.0005   -0.0006   -0.0139    0.0026    0.0131   -0.0010
   11 O"    1s      1.0002    0.0000   -0.0233    0.0013   -0.0037   -0.0050   -0.0012
   12 O"    2s      0.0006    0.0001   -1.0859    0.0217   -0.0301   -0.0187    0.5700
   13 O"    *s     -0.0030   -0.0003   -0.0060   -0.0036    0.0129    0.0345    1.2064
   14 O"    2px     0.0000    0.0000    0.0005   -0.0070    0.1560    0.9758   -0.0007
   15 O"    *px     0.0000   -0.0002   -0.0002   -0.0062    0.0335    0.2277    0.0004
   16 O"    2py    -0.0028    0.0000   -0.3124    0.0062   -0.0093   -0.0078   -1.0212
   17 O"    *py     0.0033    0.0001    0.1076   -0.0043    0.0110   -0.0015   -0.9733
   18 O"    *d2-    0.0000    0.0000    0.0000    0.0000    0.0013    0.0082   -0.0001
   19 O"    *d0    -0.0002    0.0000   -0.0083    0.0004   -0.0015   -0.0018    0.0186
   20 O"    *d2+   -0.0007    0.0000   -0.0118   -0.0004    0.0023    0.0021    0.0318
 
 
 
      Molecular orbitals for symmetry species 3: b2 
 
 
      Orbital            1         2
      Energy       -1.1758   -0.8973
      Occ. No.      2.0000    2.0000
 
    1 O'    2pz     0.0062    0.9232
    2 O'    *pz     0.0006   -0.0303
    3 O'    *d1-   -0.0003   -0.0488
    4 O'    *d1+   -0.0004   -0.0033
    5 O"    2pz     0.9890   -0.0157
    6 O"    *pz    -0.1038    0.0052
    7 O"    *d1-   -0.0538    0.0009
    8 O"    *d1+    0.0001    0.0006
 
 
 
      Molecular orbitals for symmetry species 4: a2 
 
 
      Orbital            1         2
      Energy        0.0000    0.0000
      Occ. No.      1.0000    1.0000
 
    1 O'    2pz     0.7816   -0.7842
    2 O'    *pz     0.0347   -0.0338
    3 O'    *d1-    0.0048   -0.0048
    4 O'    *d1+   -0.0022    0.0019
    5 O"    2pz     0.8275    0.8345
    6 O"    *pz    -0.0422   -0.0488
    7 O"    *d1-    0.0038    0.0039
    8 O"    *d1+    0.0003   -0.0003

      Von Neumann Entropy (Root  1) =  1.50000
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     2.0006  2.0003
      2s     1.9334  2.0797
      2px    1.4773  1.0596
      2pz    1.5076  1.6078
      2py    1.2679  1.3164
      *s    -0.0463 -0.1782
      *px   -0.0031 -0.0572
      *pz   -0.0177 -0.1188
      *py   -0.1742 -0.2370
      *d2+   0.0136  0.0142
      *d1+   0.0000  0.0000
      *d0    0.0045  0.0051
      *d1-   0.0100  0.0111
      *d2-   0.0100  0.0134
      Total  7.9837  7.5163
 
      N-E    0.0163  0.4837
 
      Total electronic charge=   31.000000
 
      Total            charge=    1.000000
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    1.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=   -6.1082               Y=    0.0000               Z=    0.0000           Total=    6.1082
      Center of Charge (Ang)
                     X=   -1.27168937               Y=    0.00000000               Z=    0.00000000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=   -7.4738              XY=    0.0000              XZ=    0.0000              YY=  -17.1288
                    YZ=    0.0000              ZZ=  -18.4273
      In traceless form (Debye*Ang)
                    XX=   10.3043              XY=    0.0000              XZ=    0.0000              YY=   -4.1783
                    YZ=    0.0000              ZZ=   -6.1260

      Mulliken spin population Analysis for root number:  1
      ---------------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken spin population per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     0.0000  0.0000
      2s     0.0006  0.0000
      2px    0.4660  0.0124
      2pz    0.4863  0.5161
      2py    0.0002  0.0000
      *s    -0.0003  0.0000
      *px    0.0182  0.0022
      *pz    0.0131 -0.0165
      *py    0.0000  0.0001
      *d2+   0.0000  0.0000
      *d1+   0.0000  0.0000
      *d0    0.0000  0.0000
      *d1-   0.0006  0.0005
      *d2-   0.0006  0.0000
      Total  0.9852  0.5148
 
      Total electronic spin=    3.000000
 
      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 14:33:34 2016 /rc=0 ---
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>RM (or RM FORCE) command
--- Start Module: seward at Fri Oct  7 14:33:35 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:33:35 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
                  External field from     1 point(s) added to the one-electron Hamiltonian
 
 Title:
                          O4+ calculation RASSCF Energy: -294.85402103                  
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the xz-plane  
                    Reflection in the xy-plane  
 
 
                    Character Table for C2v
 
                             E   s(xz) s(xy) C2(x)
                    a1       1     1     1     1  x
                    b1       1    -1     1    -1  y, xy, Rz
                    b2       1     1    -1    -1  z, xz, Ry
                    a2       1    -1    -1     1  yz, Rx, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:O.CC-PVDZ......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       9       3        X                  
         p       4       2        X                  
         d       1       1                 X         
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      O'               2.669258       1.127640       0.000000              1.412511       0.596721       0.000000
        2      O'               2.669258      -1.127640       0.000000              1.412511      -0.596721       0.000000
        3      O"              -2.669258       1.127640       0.000000             -1.412511       0.596721       0.000000
        4      O"              -2.669258      -1.127640       0.000000             -1.412511      -0.596721       0.000000
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 O'            2 O'            3 O"            4 O"    
    1 O'       0.000000
    2 O'       2.255280        0.000000
    3 O"       5.338516        5.795347        0.000000
    4 O"       5.795347        5.338516        2.255280        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 O'            2 O'            3 O"            4 O"    
    1 O'       0.000000
    2 O'       1.193443        0.000000
    3 O"       2.825021        3.066765        0.000000
    4 O"       3.066765        2.825021        1.193443        0.000000
 
  External field specification in au
  ==================================
      x           y           z           Z         my(x)       my(y)       my(z
 )                                                                        
-15.000000    0.000000    0.000000    4.000000    0.000000    0.000000    0.000000
 
 
 
            Nuclear Potential Energy            102.81907832 au
 
                    Nuclear-External Field Potential Energy       8.78346814 au
                    External Field Potential Energy               0.00000000 au 
 
 
            Total Nuclear Potential Energy            111.60254646 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions           20   20    8    8
 
--- Stop Module:  seward at Fri Oct  7 14:33:36 2016 /rc=0 ---
*** Obsolete! use >>LINK or >>LINK FORCE command
--- Start Module: rasscf at Fri Oct  7 14:33:37 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:33:37 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
      O4+ calculation RASSCF Energy: -294.85402103                                                                            
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:33:36 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   O'         1.41251   0.59672   0.00000
       2   O"        -1.41251   0.59672   0.00000
       3   O'         1.41251  -0.59672   0.00000
       4   O"        -1.41251  -0.59672   0.00000
      --------------------------------------------
      Nuclear repulsion energy =  111.602546
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
      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: Conventional
      Maximum number of macro iterations        50
      Maximum number of SX iterations           50
      Threshold for RASSCF energy            0.100E-08
      Threshold for max MO rotation          0.200E-02
      Threshold for max BLB element          0.200E-02
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
      The MO-coefficients are taken from the file:
      INPORB                                                                                                                          
      Title: SCF orbitals                                                                  
 
      Total molecular charge    1.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            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   12    1  -298.45069802    0.00E+00   0.54E-01*   7   9 1 -0.14E+00*  0.00   0.00     SX     NO      0.00
        2   1   12    1  -298.51117997   -0.60E-01*  0.13E-01*   2   4 3  0.48E-01*  0.00   0.00     SX     NO      0.00
        3   1   10    1  -298.51435509   -0.32E-02*  0.36E-02*   7   9 1 -0.11E-01*  0.00   0.00     SX     NO      0.00
        4   1    9    1  -298.51460190   -0.25E-03* -0.11E-02    1   3 3 -0.38E-02*  0.00   0.00     SX     NO      0.00
        5   1    8    1  -298.51462047   -0.19E-04*  0.26E-03    7   9 1 -0.10E-02   0.00   0.87     QN    YES      0.00
        6   1    7    1  -298.51462213   -0.17E-05*  0.63E-04    7   9 1 -0.17E-03   0.00   1.15     QN    YES      0.00
        7   1    6    1  -298.51462219   -0.66E-07* -0.11E-04    8   9 1  0.35E-04   0.00   0.96     QN    YES      0.00
        8   1    5    1  -298.51462219   -0.16E-08* -0.19E-05    8   9 1 -0.51E-05   0.00   0.89     QN    YES      0.00
        9   1    4    1  -298.51462219   -0.90E-10  -0.99E-06    4   6 2 -0.12E-05   0.00   1.17     QN    YES      0.00
      Convergence after  9 iterations
       10   1    4    1  -298.51462219   -0.63E-11  -0.99E-06    4   6 2 -0.33E-06   0.00   1.17     QN    YES      0.00
 
      ************************************************************************************************************************
                                                      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=    -298.514622
      conf/sym  22 44     Coeff  Weight
             1  u0 uu   1.00000 1.00000
 
      Natural orbitals and occupation numbers for root  1
      sym 2:   1.000000   0.000000
      sym 4:   1.000000   1.000000
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
 
      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                            -298.51462219
      RASSCF energy for state  1                   -298.51462219
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients              -0.145E-05
      Max non-diagonal density matrix element    -0.985E-06
      Maximum BLB matrix element                 -0.332E-06
      (orbital pair   4,   6 in symmetry   2)
      Norm of electronic gradient            0.809E-06
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =       -298.51462219
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: a1 
 
 
      Orbital            1         2         3         4         5         6         7         8
      Energy      -21.5133  -21.2301   -2.3875   -2.1736   -1.4361   -1.3506   -1.2335   -1.2151
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 O'    1s      1.0000    0.0000    0.0132   -0.0005    0.0015    0.0029   -0.0018   -0.0039
    2 O'    2s     -0.0001    0.0002    0.9825   -0.0122   -0.3607    0.0366   -0.0142   -0.0390
    3 O'    *s      0.0004   -0.0002   -0.2218    0.0044   -0.1410   -0.0084    0.0075    0.0155
    4 O'    2px     0.0000   -0.0001   -0.0037   -0.0033    0.0363    0.9337    0.0485    0.1600
    5 O'    *px     0.0000    0.0002   -0.0017    0.0003   -0.0011   -0.0584   -0.0115   -0.0178
    6 O'    2py    -0.0027    0.0000   -0.3614    0.0051   -1.0002    0.0408   -0.0119   -0.0205
    7 O'    *py     0.0021    0.0001    0.1016   -0.0010    0.1723   -0.0048    0.0024    0.0009
    8 O'    *d2-    0.0000    0.0000    0.0004    0.0003   -0.0011   -0.0628   -0.0036   -0.0106
    9 O'    *d0     0.0003    0.0000   -0.0212    0.0001   -0.0237    0.0018   -0.0004   -0.0014
   10 O'    *d2+    0.0001    0.0000   -0.0346    0.0008   -0.0400   -0.0002   -0.0001    0.0016
   11 O"    1s     -0.0001   -1.0002    0.0002    0.0003    0.0015    0.0023   -0.0130   -0.0011
   12 O"    2s     -0.0002   -0.0011    0.0081    0.9311    0.0065    0.0114    0.2821    0.0013
   13 O"    *s      0.0002    0.0003   -0.0019   -0.1597   -0.0092   -0.0179    0.2178    0.0083
   14 O"    2px    -0.0001    0.0000    0.0026    0.0019   -0.0175   -0.1111   -0.0235    0.9046
   15 O"    *px     0.0002    0.0001   -0.0021    0.0009   -0.0048    0.0028    0.0000   -0.0177
   16 O"    2py     0.0000    0.0026   -0.0025   -0.3369   -0.0121   -0.0450    0.9603    0.0215
   17 O"    *py    -0.0001   -0.0020    0.0014    0.0932    0.0023    0.0077   -0.1071   -0.0041
   18 O"    *d2-    0.0000    0.0000   -0.0002   -0.0003    0.0007    0.0060    0.0017   -0.0481
   19 O"    *d0     0.0000   -0.0002   -0.0002   -0.0194   -0.0001   -0.0003    0.0224    0.0002
   20 O"    *d2+    0.0000   -0.0003    0.0000   -0.0316   -0.0009   -0.0038    0.0397    0.0015
 
 
 
      Molecular orbitals for symmetry species 2: b1 
 
 
      Orbital            1         2         3         4         5         6         7         8
      Energy      -21.5121  -21.2291   -1.7809   -1.5953    0.0000    0.0000   -0.1858   -0.0146
      Occ. No.      2.0000    2.0000    2.0000    2.0000    1.0000    0.0000    0.0000    0.0000
 
    1 O'    1s     -1.0002    0.0000   -0.0236   -0.0013   -0.0026    0.0003   -0.0006   -0.0007
    2 O'    2s     -0.0006    0.0001   -1.0875   -0.0255   -0.0268    0.0080    0.5709   -0.0194
    3 O'    *s      0.0030   -0.0003   -0.0058    0.0032    0.0067   -0.0037    1.1950   -0.0095
    4 O'    2px     0.0000   -0.0001    0.0067   -0.0036   -0.0638    0.9569   -0.0053   -0.0451
    5 O'    *px     0.0000    0.0002    0.0043   -0.0052   -0.0168    0.2745    0.0070    0.0379
    6 O'    2py     0.0028    0.0000   -0.3125   -0.0072   -0.0080    0.0031   -1.0265    0.0729
    7 O'    *py    -0.0033    0.0001    0.1095    0.0043    0.0102    0.0024   -0.9603   -0.0231
    8 O'    *d2-    0.0000    0.0000    0.0002    0.0001   -0.0007    0.0098    0.0010   -0.0002
    9 O'    *d0     0.0002    0.0000   -0.0083   -0.0004   -0.0012    0.0002    0.0188   -0.0025
   10 O'    *d2+    0.0007    0.0000   -0.0119    0.0003    0.0019    0.0000    0.0323   -0.0048
   11 O"    1s      0.0000   -1.0004   -0.0001    0.0064   -0.0014    0.0034   -0.0012   -0.0209
   12 O"    2s      0.0001   -0.0018   -0.0150    1.0038   -0.0105    0.0419    0.0192    0.5190
   13 O"    *s     -0.0002    0.0039   -0.0001    0.0816    0.0114    0.0046    0.0659    1.5283
   14 O"    2px     0.0000    0.0000   -0.0023    0.0035    1.0906    0.1349    0.0175   -0.0012
   15 O"    *px    -0.0001    0.0000    0.0000    0.0012    0.0672   -0.0340   -0.0155   -0.0011
   16 O"    2py     0.0000    0.0027   -0.0042    0.2937   -0.0045    0.0105   -0.0158   -0.8442
   17 O"    *py     0.0001   -0.0034   -0.0006   -0.0702   -0.0030   -0.0295   -0.0661   -1.3413
   18 O"    *d2-    0.0000    0.0000   -0.0001    0.0000    0.0063    0.0006    0.0000   -0.0005
   19 O"    *d0     0.0000    0.0003    0.0000    0.0069   -0.0007    0.0009   -0.0004    0.0103
   20 O"    *d2+    0.0000    0.0005   -0.0006    0.0141    0.0006   -0.0025   -0.0010    0.0190
 
 
 
      Molecular orbitals for symmetry species 3: b2 
 
 
      Orbital            1         2
      Energy       -1.4106   -1.2107
      Occ. No.      2.0000    2.0000
 
    1 O'    2pz     0.9906    0.0187
    2 O'    *pz    -0.1057   -0.0049
    3 O'    *d1-   -0.0540   -0.0010
    4 O'    *d1+   -0.0014    0.0006
    5 O"    2pz     0.0094   -0.9217
    6 O"    *pz     0.0008    0.0287
    7 O"    *d1-   -0.0005    0.0489
    8 O"    *d1+    0.0004   -0.0005
 
 
 
      Molecular orbitals for symmetry species 4: a2 
 
 
      Orbital            1         2
      Energy        0.0000    0.0000
      Occ. No.      1.0000    1.0000
 
    1 O'    2pz     0.8292   -0.8354
    2 O'    *pz    -0.0450    0.0503
    3 O'    *d1-    0.0037   -0.0038
    4 O'    *d1+   -0.0012    0.0007
    5 O"    2pz     0.7809    0.7837
    6 O"    *pz     0.0360    0.0346
    7 O"    *d1-    0.0047    0.0047
    8 O"    *d1+    0.0005    0.0001

      Von Neumann Entropy (Root  1) =  1.50000
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     2.0003  2.0006
      2s     2.0826  1.9295
      2px    1.0497  1.4858
      2pz    1.6102  1.5057
      2py    1.3174  1.2668
      *s    -0.1802 -0.0404
      *px   -0.0592  0.0002
      *pz   -0.1213 -0.0158
      *py   -0.2391 -0.1748
      *d2+   0.0143  0.0136
      *d1+   0.0000  0.0000
      *d0    0.0051  0.0045
      *d1-   0.0111  0.0101
      *d2-   0.0135  0.0099
      Total  7.5043  7.9957
 
      N-E    0.4957  0.0043
 
      Total electronic charge=   31.000000
 
      Total            charge=    1.000000
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    1.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    6.7359               Y=    0.0000               Z=    0.0000           Total=    6.7359
      Center of Charge (Ang)
                     X=    1.40237347               Y=    0.00000000               Z=    0.00000000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=   -7.8061              XY=    0.0000              XZ=    0.0000              YY=  -17.0808
                    YZ=    0.0000              ZZ=  -18.4220
      In traceless form (Debye*Ang)
                    XX=    9.9453              XY=    0.0000              XZ=    0.0000              YY=   -3.9667
                    YZ=    0.0000              ZZ=   -5.9786

      Mulliken spin population Analysis for root number:  1
      ---------------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken spin population per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     0.0000  0.0000
      2s     0.0000  0.0000
      2px    0.0026  0.4777
      2pz    0.5169  0.4859
      2py    0.0000  0.0000
      *s     0.0000  0.0000
      *px    0.0007  0.0183
      *pz   -0.0173  0.0135
      *py    0.0001  0.0000
      *d2+   0.0000  0.0000
      *d1+   0.0000  0.0000
      *d0    0.0000  0.0000
      *d1-   0.0004  0.0006
      *d2-   0.0000  0.0006
      Total  0.5034  0.9966
 
      Total electronic spin=    3.000000
 
      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 14:33:38 2016 /rc=0 ---
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>LINK or >>LINK FORCE command
*** Obsolete! use >>COPY command
*** Obsolete! use >>LINK or >>LINK FORCE command
*** Obsolete! use >>LINK or >>LINK FORCE command
--- Start Module: rasscf at Fri Oct  7 14:33:40 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:33:40 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
      O4+ calculation RASSCF Energy: -294.85402103                                                                            
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:33:25 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   O'         1.41251   0.59672   0.00000
       2   O"        -1.41251   0.59672   0.00000
       3   O'         1.41251  -0.59672   0.00000
       4   O"        -1.41251  -0.59672   0.00000
      --------------------------------------------
      Nuclear repulsion energy =  102.819078
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
      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: Conventional
      Maximum number of macro iterations        50
      Maximum number of SX iterations           50
      Threshold for RASSCF energy            0.100E-08
      Threshold for max MO rotation          0.200E-02
      Threshold for max BLB element          0.200E-02
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
      Starting CI array(s) will be read from file JOBOLD (or JOBIPH)
      The MO-coefficients are taken from the file JOBOLD
      Title:(No title given)                                                        
 
      Total molecular charge    1.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            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    7    1  -298.74264769    0.00E+00   0.24E-01*   2   8 3 -0.24E-01*  0.06   0.00     SX     NO      0.00
        2   1    7    1  -298.74396662   -0.13E-02* -0.11E-01*   2   8 3  0.42E-02*  0.06   0.00     SX     NO      0.00
        3   1    7    1  -298.74402673   -0.60E-04*  0.27E-02*   8  13 1 -0.13E-02   0.05   0.00     SX     NO      0.00
        4   1    6    1  -298.74403248   -0.57E-05* -0.20E-02    4   5 2 -0.44E-03   0.05   0.00     SX     NO      0.00
        5   1    7    1  -298.74403332   -0.84E-06*  0.17E-02    4   5 2 -0.22E-03   0.05   1.47     QN    YES      0.00
        6   1    7    1  -298.74403353   -0.21E-06*  0.93E-04    8  13 1  0.65E-04   0.05   0.94     QN    YES      0.00
        7   1    5    1  -298.74403353   -0.79E-08* -0.89E-04    8  14 1 -0.14E-04   0.05   1.22     QN    YES      0.00
        8   1    4    1  -298.74403353   -0.86E-09  -0.23E-04    3   6 2 -0.27E-05   0.05   1.12     QN    YES      0.00
      Convergence after  8 iterations
        9   1    4    1  -298.74403353   -0.28E-10  -0.23E-04    8  13 1 -0.96E-06   0.05   1.12     QN    YES      0.00
 
      ************************************************************************************************************************
                                                      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=    -298.744034
      conf/sym  22 44     Coeff  Weight
             1  u0 uu   1.00000 1.00000
 
      Natural orbitals and occupation numbers for root  1
      sym 2:   1.000000   0.000000
      sym 4:   1.000000   1.000000
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          28
      Number of electrons in active shells       3
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               14
      Number of active orbitals                  4
      Number of secondary orbitals              38
      Spin quantum number                      1.5
      State symmetry                             2
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          8   4   2   0
      Active orbitals                            0   2   0   2
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   2   0   2
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                        12  14   6   6
      Deleted orbitals                           0   0   0   0
      Number of basis functions                 20  20   8   8
 
 
      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                            -298.74403353
      RASSCF energy for state  1                   -298.74403353
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients              -0.363E-04
      Max non-diagonal density matrix element    -0.231E-04
      Maximum BLB matrix element                 -0.963E-06
      (orbital pair   8,  13 in symmetry   1)
      Norm of electronic gradient            0.288E-05
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =       -298.74403353
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: a1 
 
 
      Orbital            1         2         3         4         5         6         7         8
      Energy      -21.2770  -20.9190   -2.1520   -1.8598   -1.2016   -1.1155   -0.9222   -0.8977
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 O'    1s      1.0000    0.0000    0.0130   -0.0005    0.0017    0.0005   -0.0032   -0.0047
    2 O'    2s      0.0000    0.0002    0.9819   -0.0102   -0.3598    0.0049   -0.0248   -0.0401
    3 O'    *s      0.0004   -0.0002   -0.2209    0.0042   -0.1427   -0.0018    0.0139    0.0199
    4 O'    2px     0.0000   -0.0001   -0.0002   -0.0041    0.0013    0.9416    0.0632    0.1047
    5 O'    *px     0.0000    0.0002   -0.0004    0.0003   -0.0004   -0.0589   -0.0153   -0.0158
    6 O'    2py    -0.0027    0.0000   -0.3608    0.0046   -1.0000    0.0031   -0.0139   -0.0133
    7 O'    *py     0.0021    0.0001    0.1016   -0.0009    0.1704   -0.0001    0.0023   -0.0011
    8 O'    *d2-    0.0000    0.0000    0.0001    0.0003   -0.0001   -0.0629   -0.0046   -0.0068
    9 O'    *d0     0.0003    0.0000   -0.0211    0.0000   -0.0237    0.0002   -0.0008   -0.0014
   10 O'    *d2+    0.0001    0.0000   -0.0346    0.0008   -0.0398   -0.0001    0.0006    0.0022
   11 O"    1s     -0.0001   -1.0002    0.0002    0.0007    0.0014    0.0020   -0.0139   -0.0030
   12 O"    2s     -0.0002   -0.0010    0.0060    0.9328    0.0073    0.0171    0.2676   -0.0994
   13 O"    *s      0.0002    0.0003   -0.0016   -0.1615   -0.0083   -0.0149    0.2184   -0.0182
   14 O"    2px    -0.0001   -0.0001    0.0026    0.0093   -0.0100   -0.0683    0.1902    0.8918
   15 O"    *px     0.0002    0.0001   -0.0021    0.0043   -0.0047    0.0035   -0.0008   -0.0212
   16 O"    2py     0.0000    0.0026   -0.0018   -0.3373   -0.0088   -0.0323    0.9406   -0.1989
   17 O"    *py    -0.0001   -0.0020    0.0012    0.0938    0.0020    0.0062   -0.1064    0.0170
   18 O"    *d2-    0.0000    0.0000   -0.0002   -0.0011    0.0002    0.0035   -0.0071   -0.0482
   19 O"    *d0     0.0000   -0.0002   -0.0002   -0.0193    0.0000    0.0000    0.0216   -0.0064
   20 O"    *d2+    0.0000   -0.0003    0.0001   -0.0319   -0.0007   -0.0034    0.0395   -0.0043
 
 
 
      Molecular orbitals for symmetry species 2: b1 
 
 
      Orbital            1         2         3         4         5         7
      Energy      -21.2757  -20.9180   -1.5465   -1.2820    0.0000    0.0480
      Occ. No.      2.0000    2.0000    2.0000    2.0000    1.0000    0.0000
 
    1 O'    1s     -1.0002    0.0000   -0.0233   -0.0013   -0.0037   -0.0012
    2 O'    2s     -0.0006    0.0001   -1.0859   -0.0217   -0.0301    0.5700
    3 O'    *s      0.0030   -0.0003   -0.0060    0.0036    0.0129    1.2064
    4 O'    2px     0.0000    0.0000   -0.0005   -0.0070   -0.1560   -0.0006
    5 O'    *px     0.0000    0.0002    0.0002   -0.0062   -0.0335   -0.0004
    6 O'    2py     0.0028    0.0000   -0.3124   -0.0062   -0.0093   -1.0212
    7 O'    *py    -0.0033    0.0001    0.1076    0.0043    0.0110   -0.9734
    8 O'    *d2-    0.0000    0.0000    0.0000    0.0000   -0.0013    0.0001
    9 O'    *d0     0.0002    0.0000   -0.0083   -0.0004   -0.0015    0.0186
   10 O'    *d2+    0.0007    0.0000   -0.0118    0.0004    0.0023    0.0318
   11 O"    1s      0.0000   -1.0004    0.0000    0.0069   -0.0067   -0.0009
   12 O"    2s      0.0001   -0.0018   -0.0109    1.0051   -0.0559    0.0136
   13 O"    *s     -0.0002    0.0039    0.0000    0.0771    0.0404    0.0469
   14 O"    2px     0.0000   -0.0002   -0.0023    0.0201    1.0754    0.0163
   15 O"    *px    -0.0001    0.0001    0.0000    0.0123    0.0671   -0.0136
   16 O"    2py     0.0000    0.0027   -0.0030    0.2945   -0.0181   -0.0079
   17 O"    *py     0.0001   -0.0033   -0.0007   -0.0685    0.0003   -0.0482
   18 O"    *d2-    0.0000    0.0000   -0.0001    0.0005    0.0065    0.0000
   19 O"    *d0     0.0000    0.0003    0.0000    0.0070   -0.0028   -0.0004
   20 O"    *d2+    0.0000    0.0005   -0.0006    0.0139    0.0026   -0.0010
 
 
 
      Molecular orbitals for symmetry species 3: b2 
 
 
      Orbital            1         2
      Energy       -1.1758   -0.8973
      Occ. No.      2.0000    2.0000
 
    1 O'    2pz     0.9890    0.0157
    2 O'    *pz    -0.1038   -0.0052
    3 O'    *d1-   -0.0538   -0.0009
    4 O'    *d1+   -0.0001    0.0006
    5 O"    2pz     0.0062   -0.9232
    6 O"    *pz     0.0006    0.0303
    7 O"    *d1-   -0.0003    0.0488
    8 O"    *d1+    0.0004   -0.0033
 
 
 
      Molecular orbitals for symmetry species 4: a2 
 
 
      Orbital            1         2
      Energy        0.0000    0.0000
      Occ. No.      1.0000    1.0000
 
    1 O'    2pz     0.8275   -0.8345
    2 O'    *pz    -0.0422    0.0488
    3 O'    *d1-    0.0038   -0.0039
    4 O'    *d1+   -0.0003   -0.0003
    5 O"    2pz     0.7816    0.7842
    6 O"    *pz     0.0347    0.0338
    7 O"    *d1-    0.0048    0.0048
    8 O"    *d1+    0.0022    0.0019

      Von Neumann Entropy (Root  1) =  1.50000
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     2.0003  2.0006
      2s     2.0797  1.9334
      2px    1.0596  1.4773
      2pz    1.6078  1.5076
      2py    1.3164  1.2679
      *s    -0.1782 -0.0463
      *px   -0.0572 -0.0031
      *pz   -0.1188 -0.0177
      *py   -0.2370 -0.1742
      *d2+   0.0142  0.0136
      *d1+   0.0000  0.0000
      *d0    0.0051  0.0045
      *d1-   0.0111  0.0100
      *d2-   0.0134  0.0100
      Total  7.5163  7.9837
 
      N-E    0.4837  0.0163
 
      Total electronic charge=   31.000000
 
      Total            charge=    1.000000
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    1.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    6.1082               Y=    0.0000               Z=    0.0000           Total=    6.1082
      Center of Charge (Ang)
                     X=    1.27168915               Y=    0.00000000               Z=    0.00000000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=   -7.4738              XY=    0.0000              XZ=    0.0000              YY=  -17.1288
                    YZ=    0.0000              ZZ=  -18.4273
      In traceless form (Debye*Ang)
                    XX=   10.3043              XY=    0.0000              XZ=    0.0000              YY=   -4.1783
                    YZ=    0.0000              ZZ=   -6.1260

      Mulliken spin population Analysis for root number:  1
      ---------------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken spin population per center and basis function type
      ---------------------------------------------------
 
             O'      O"    
      1s     0.0000  0.0000
      2s     0.0000  0.0006
      2px    0.0124  0.4660
      2pz    0.5161  0.4863
      2py    0.0000  0.0002
      *s     0.0000 -0.0003
      *px    0.0022  0.0182
      *pz   -0.0165  0.0131
      *py    0.0001  0.0000
      *d2+   0.0000  0.0000
      *d1+   0.0000  0.0000
      *d0    0.0000  0.0000
      *d1-   0.0005  0.0006
      *d2-   0.0000  0.0006
      Total  0.5148  0.9852
 
      Total electronic spin=    3.000000
 
      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 14:33:41 2016 /rc=0 ---
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>RM (or RM FORCE) command
*** Obsolete! use >>LINK or >>LINK FORCE command
*** Obsolete! use >>LINK or >>LINK FORCE command
*** 
*** Existing file   JOB001
*** Existing file   JOB002
--- Start Module: rassi at Fri Oct  7 14:33:42 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSI with 2000 MB of memory
                                              at 14:33:42 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      ********************************************************************************
      *                                                                              *
      *                             General data section                             *
      *                                                                              *
      ********************************************************************************
 
   Specific data for JOBIPH file JOB001                          
   -------------------------------------
 
   Header from SEWARD:
                     O4+ calculation RASSCF Energy: -294.85402103              
        Integrals generated by seward 4.2.0  , Fri Oct  7 14:33:25 2016        
 
   CASSCF title (first line only):
       (No title given)                                                        
 
   STATE IRREP:                             2
   SPIN MULTIPLICITY:                       4
   ACTIVE ELECTRONS:                        3
   MAX RAS1 HOLES:                          0
   MAX RAS3 ELECTRONS:                      0
   NR OF CONFIG:                            2
   Specific data for JOBIPH file JOB002                          
   -------------------------------------
 
   Header from SEWARD:
                     O4+ calculation RASSCF Energy: -294.85402103              
        Integrals generated by seward 4.2.0  , Fri Oct  7 14:33:25 2016        
 
   CASSCF title (first line only):
       (No title given)                                                        
 
   STATE IRREP:                             2
   SPIN MULTIPLICITY:                       4
   ACTIVE ELECTRONS:                        3
   MAX RAS1 HOLES:                          0
   MAX RAS3 ELECTRONS:                      0
   NR OF CONFIG:                            2
 
   The following data are common to all the states:
   ------------------------------------------------
 
      NR of irreps: 4
 
                 Total     No./Irrep 
      Irrep                  1   2   3   4
                            a1  b1  b2  a2
 
      INACTIVE      14       8   4   2   0
      ACTIVE         4       0   2   0   2
      SECONDARY     38      12  14   6   6
      BASIS         56      20  20   8   8
 ( NOTE: Frozen counts as inactive, deleted as secondary.)
        THIS IS A CASSCF WAVE FUNCTION.
  THE CI EXPANSION TYPE IS:GENERAL 
        THE ACTIVE SPACE IS SUBDIVIDED INTO:
      RAS1           0       0   0   0   0
      RAS2           4       0   2   0   2
      RAS3           0       0   0   0   0
 
        MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATOR
 S, UNLESS ZERO BY SYMMETRY.
   (Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet oper
 ator)
     MLTPL  1   1 (HERMSING)     MLTPL  1   2 (HERMSING)     MLTPL  1   3 (HERMSING)
  A Hamiltonian matrix over spin-free states will be computed.
 
       EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED
  SO coupling elements will be added.
       EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
        MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
     MLTPL  1   1 (HERMSING)     MLTPL  1   2 (HERMSING)     MLTPL  1   3 (HERMSING)
 
  Nr of states:                     2
 
   State:       1  2
  JobIph:       1  2
 Root nr:       1  1
 
  HAMILTONIAN MATRIX FOR THE ORIGINAL STATES:
    (Computed by RASSI)
 
   -298.74403353
    -98.37913551   -298.74403353
 
      OVERLAP MATRIX FOR THE ORIGINAL STATES:
 
      1.00000000
      0.32927299      1.00000000
 
  Total energies (spin-free):
 RASSI State  1     Total energy:   -298.75215412
 RASSI State  2     Total energy:   -298.72793984
 
 
 
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      *                                                                                                  *
      *                                         Spin-free section                                        *
      *                                                                                                  *
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  SPIN-FREE ENERGIES:
 
 SF State    Relative EVAC(au)   Rel lowest level(eV)      D:o, cm**(-1)
 
   1            -298.75215412            0.000000               0.000
   2            -298.72793984            0.658904            5314.421
 
   Dipole transition strengths:
   ----------------------------
    for osc. strength at least   0.10000000E-07
 
         To  From     Osc. strength   Einstein coefficients Ax, Ay, Az (sec-1)  
      Total A (sec-1)  
         -----------------------------------------------------------------------
 --------------------
         1    2       0.10456351       1969848.7       0.0000000       0.0000000       1969848.7    
         -----------------------------------------------------------------------
 --------------------
 
 
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      *                                                                                                  *
      *                                    Special properties section                                    *
      *                                                                                                  *
      ****************************************************************************************************
 
 
--- Stop Module:  rassi at Fri Oct  7 14:33:42 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:33:43 2016 /rc=0 ---
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