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   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         = test039.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test039.input.27725
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:36:13 2016 

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

  &SEWARD &END
    EFLD
      0
    FLDG
      0
    Basis set
    H.6-31G....
    H1  0.000000    0.748792   -0.462883  Angstrom
    H2  0.000000   -0.748792   -0.462883  Angstrom
    End of Basis
    Basis set
    O.6-31G....
    O  0.000000    0.000000    0.115721  Angstrom
    End of Basis
  &SCF &End
    Occupation
      5
 >>RM $Project.RunFile
  &SEWARD &END
    EFLD
      0
    FLDG
      0
    Symmetry
    x y
    Basis set
    H.6-31G....
    H1  0.000000    0.748792   -0.462883  Angstrom
    End of Basis
    Basis set
    O.6-31G....
    O  0.000000    0.000000    0.115721  Angstrom
    End of Basis
  &SCF &End
    Occupation
      3 1 1 0

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

--- Start Module: seward at Fri Oct  7 14:36:13 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:36:13 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
                  Electric potential for     3 points
                  Electric field integrals for     3 points
                  Electric field gradient integrals for     3 points
                  Contact term integrals for     3 points
                  Two-Electron Repulsion integrals
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 
 
 
                    Character Table for C1 
 
                             E  
                    a        1  x, y, xy, Rz, z, xz, Ry, yz, Rx, I
 
      Basis set label:H.6-31G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
      Basis set label:O.6-31G......... 
 
      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      10       3        X                  
         p       4       2        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               0.000000       1.415012      -0.874722              0.000000       0.748792      -0.462883
        2      H2               0.000000      -1.415012      -0.874722              0.000000      -0.748792      -0.462883
        3      O                0.000000       0.000000       0.218681              0.000000       0.000000       0.115721
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H2            3 O     
    1 H1       0.000000
    2 H2       2.830024        0.000000
    3 O        1.788236        1.788236        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H2            3 O     
    1 H1       0.000000
    2 H2       1.497584        0.000000
    3 O        0.946294        0.946294        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H2       1 H1       3 O         37.69
                      1 H1       2 H2       3 O         37.69
                      1 H1       3 O        2 H2       104.61
 
  Centers for electric field and contact option               
  mat. size =     3x    3
    0.00000000  0.00000000  0.00000000
    1.41501180 -1.41501180  0.00000000
   -0.87472210 -0.87472210  0.21868100
 
 
            Nuclear Potential Energy              9.30071779 au
 
 
      Basis set specifications :
      Symmetry species         a  
      Basis functions           13
 
--- Stop Module:  seward at Fri Oct  7 14:36:14 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:36:14 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:36:14 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                                                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:36:13 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.00000   0.74879  -0.46288
       2   H2         0.00000  -0.74879  -0.46288
       3   O          0.00000   0.00000   0.11572
      --------------------------------------------
      Nuclear repulsion energy =    9.300718
 
 
      Orbital specifications :
      Symmetry species               1
                                     a
      Frozen orbitals                0
      Occupied orbitals              5
      Secondary orbitals             8
      Deleted orbitals               0
      Total number of orbitals      13
      Number of basis functions     13
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      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    -75.86094587   -123.03937010     37.87770644  0.00E+00   0.22E+00*  0.14E+00*   0.35E+01   0.28E+02   NoneDa    0.
   2    -75.97880411   -123.01970601     37.74018411 -0.12E+00*  0.54E-01*  0.43E-01*   0.76E+00   0.16E+00   Damp      0.
   3    -75.98356991   -123.21942538     37.93513768 -0.48E-02*  0.97E-02*  0.43E-01*   0.66E-01   0.87E-01   QNRc2D    0.
   4    -75.98387748   -123.12995909     37.84536381 -0.31E-03*  0.42E-02*  0.34E-02*   0.24E-01   0.96E-02   QNRc2D    0.
   5    -75.98392333   -123.17104266     37.88640153 -0.46E-04*  0.55E-03*  0.57E-03*   0.48E-02   0.92E-03   QNRc2D    0.
   6    -75.98392464   -123.16749714     37.88285470 -0.13E-05*  0.32E-03*  0.14E-03    0.62E-03   0.52E-03   QNRc2D    0.
   7    -75.98392479   -123.16729163     37.88264904 -0.15E-06*  0.40E-04*  0.19E-04    0.11E-03   0.61E-04   QNRc2D    0.
   8    -75.98392479   -123.16735206     37.88270947 -0.26E-08*  0.55E-05   0.29E-05    0.30E-04   0.94E-05   QNRc2D    0.
   9    -75.98392479   -123.16735062     37.88270804 -0.59E-10   0.11E-05   0.55E-06    0.41E-05   0.90E-06   QNRc2D    0.
 
       Convergence after  9 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                                -75.9839247919
      One-electron energy                            -123.1673506242
      Two-electron energy                              37.8827080381
      Nuclear repulsion energy                          9.3007177942
      Kinetic energy (interpolated)                    76.0409707972
      Virial theorem                                    0.9992497991
      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              0.0000005513
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7
          Energy      -20.5581   -1.3622   -0.7166   -0.5621   -0.5020    0.2063    0.3029
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    0.0000    0.0000
 
        1 H1    1s      0.0001   -0.1430    0.2655    0.1432    0.0000    0.0550    0.0382
        2 H1    *s      0.0020    0.0089    0.1212    0.0775    0.0000    1.0021    1.4097
        3 H2    1s      0.0001   -0.1430   -0.2655    0.1432    0.0000    0.0550   -0.0382
        4 H2    *s      0.0020    0.0089   -0.1212    0.0775    0.0000    1.0021   -1.4097
        5 O     1s      0.9958    0.2122    0.0000    0.0763    0.0000    0.0852    0.0000
        6 O     2s      0.0220   -0.4686    0.0000   -0.1812    0.0000   -0.1030    0.0000
        7 O     *s     -0.0081   -0.4748    0.0000   -0.3093    0.0000   -1.2015    0.0000
        8 O     2px     0.0000    0.0000    0.0000    0.0000   -0.6415    0.0000    0.0000
        9 O     *px     0.0000    0.0000    0.0000    0.0000   -0.5101    0.0000    0.0000
       10 O     2py     0.0000    0.0000    0.5076    0.0000    0.0000    0.0000   -0.3338
       11 O     *py     0.0000    0.0000    0.2658    0.0000    0.0000    0.0000   -0.8287
       12 O     2pz    -0.0021    0.1144    0.0000   -0.5520    0.0000    0.2259    0.0000
       13 O     *pz     0.0019    0.0597    0.0000   -0.4027    0.0000    0.4719    0.0000
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      H2      O     
      1s     0.5149  0.5149  1.9977
      2s     0.0000  0.0000  0.9026
      2px    0.0000  0.0000  1.1514
      2pz    0.0000  0.0000  0.9492
      2py    0.0000  0.0000  0.8049
      *s     0.0904  0.0904  0.9866
      *px    0.0000  0.0000  0.8486
      *pz    0.0000  0.0000  0.6920
      *py    0.0000  0.0000  0.4564
      Total  0.6053  0.6053  8.7894
 
      N-E    0.3947  0.3947 -0.7894
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=   -2.6242           Total=    2.6242
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0510
                    XX=   -7.1812              XY=    0.0000              XZ=    0.0000              YY=   -4.2239
                    YZ=    0.0000              ZZ=   -5.8732
      In traceless form (Debye*Ang)
                    XX=   -2.1326              XY=    0.0000              XZ=    0.0000              YY=    2.3032
                    YZ=    0.0000              ZZ=   -0.1706


       Electric Potential:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -5.80590947
 Total nuclear                4.82703587
 Total                       -0.97887360


       Electric Potential:  centre no.    2(  0.00000000, -1.41501180, -0.87472210)
      ------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -5.80590947
 Total nuclear                4.82703587
 Total                       -0.97887360


       Electric Potential:  centre no.    3(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic           -23.44956281
 Total nuclear                1.11842048
 Total                      -22.33114233


       Electric field:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000     -1.98928962      1.48272967
 Total nuclear                0.00000000      2.10444968     -1.52966255
 Total                        0.00000000      0.11516006     -0.04693288


       Electric field:  centre no.    2(  0.00000000, -1.41501180, -0.87472210)
      ------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000      1.98928962      1.48272967
 Total nuclear                0.00000000     -2.10444968     -1.52966255
 Total                        0.00000000     -0.11516006     -0.04693288


       Electric field:  centre no.    3(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000      0.00000000     -0.11996497
 Total nuclear                0.00000000      0.00000000      0.38241564
 Total                        0.00000000      0.00000000      0.26245066


       Electric field gradient:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------------
 Component                (2*XX-YY-ZZ)/2          1.5*XY          1.5*XZ  (2*YY-ZZ-XX)/2          1.5*YZ  (2*ZZ-XX-YY)/2            
 Total electronic            -1.11824258      0.00000000      0.00000000      1.01266679     -1.63667067      0.10557580
 Total nuclear                1.44311176      0.00000000      0.00000000     -1.31713509      2.03061310     -0.12597667
 Total                        0.32486917      0.00000000      0.00000000     -0.30446830      0.39394242     -0.02040087

 
 Eigenvalues of the matrix
 
    -0.58119969     0.25633051     0.32486917
 
 Component                   RR=XX+YY+ZZ                                                                                            
 Total electronic            -5.33746711
 Total nuclear                0.00000000
 Total                       -5.33746711


       Electric field gradient:  centre no.    2(  0.00000000, -1.41501180, -0.87472210)
      ------------------------------------------------------------------------------
 Component                (2*XX-YY-ZZ)/2          1.5*XY          1.5*XZ  (2*YY-ZZ-XX)/2          1.5*YZ  (2*ZZ-XX-YY)/2            
 Total electronic            -1.11824258      0.00000000      0.00000000      1.01266679      1.63667067      0.10557580
 Total nuclear                1.44311176      0.00000000      0.00000000     -1.31713509     -2.03061310     -0.12597667
 Total                        0.32486917      0.00000000      0.00000000     -0.30446830     -0.39394242     -0.02040087

 
 Eigenvalues of the matrix
 
    -0.58119969     0.25633051     0.32486917
 
 Component                   RR=XX+YY+ZZ                                                                                            
 Total electronic            -5.33746711
 Total nuclear                0.00000000
 Total                       -5.33746711


       Electric field gradient:  centre no.    3(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------------
 Component                (2*XX-YY-ZZ)/2          1.5*XY          1.5*XZ  (2*YY-ZZ-XX)/2          1.5*YZ  (2*ZZ-XX-YY)/2            
 Total electronic             1.61554077      0.00000000      0.00000000     -1.43467388      0.00000000     -0.18086690
 Total nuclear                0.34974808      0.00000000      0.00000000     -0.30722406      0.00000000     -0.04252402
 Total                        1.96528885      0.00000000      0.00000000     -1.74189794      0.00000000     -0.22339092

 
 Eigenvalues of the matrix
 
    -1.74189794    -0.22339092     1.96528885
 
 Component                   RR=XX+YY+ZZ                                                                                            
 Total electronic         -3658.62127573
 Total nuclear                0.00000000
 Total                    -3658.62127573


       Contact term:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------------
 Component                 Delta(R-C)                                                                                               
 Total electronic             0.42474214
 Total nuclear                0.00000000
 Total                        0.42474214


       Contact term:  centre no.    2(  0.00000000, -1.41501180, -0.87472210)
      ------------------------------------------------------------------------------
 Component                 Delta(R-C)                                                                                               
 Total electronic             0.42474214
 Total nuclear                0.00000000
 Total                        0.42474214


       Contact term:  centre no.    3(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------------
 Component                 Delta(R-C)                                                                                               
 Total electronic           291.14383047
 Total nuclear                0.00000000
 Total                      291.14383047
 
--- Stop Module:  scf at Fri Oct  7 14:36:15 2016 /rc=0 ---
*** 
--- Start Module: seward at Fri Oct  7 14:36:16 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:36:16 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
                  Electric potential for     2 points
                  Electric field integrals for     2 points
                  Electric field gradient integrals for     2 points
                  Contact term integrals for     2 points
                  Two-Electron Repulsion integrals
 
                   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 yz-plane  
                    Reflection in the xz-plane  
 
 
                    Character Table for C2v
 
                             E   s(yz) s(xz) C2(z)
                    a1       1     1     1     1  z
                    b1       1    -1     1    -1  x, xz, Ry
                    b2       1     1    -1    -1  y, yz, Rx
                    a2       1    -1    -1     1  xy, Rz, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:H.6-31G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       4       2        X                  
      Basis set label:O.6-31G......... 
 
      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      10       3        X                  
         p       4       2        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               0.000000       1.415012      -0.874722              0.000000       0.748792      -0.462883
        2      H1               0.000000      -1.415012      -0.874722              0.000000      -0.748792      -0.462883
        3      O                0.000000       0.000000       0.218681              0.000000       0.000000       0.115721
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       2.830024        0.000000
    3 O        1.788236        1.788236        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H1            3 O     
    1 H1       0.000000
    2 H1       1.497584        0.000000
    3 O        0.946294        0.946294        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 H1       1 H1       3 O         37.69
                      1 H1       2 H1       3 O         37.69
                      1 H1       3 O        2 H1       104.61
 
  Centers for electric field and contact option               
  mat. size =     3x    2
    0.00000000  0.00000000
    1.41501180  0.00000000
   -0.87472210  0.21868100
 
 
            Nuclear Potential Energy              9.30071779 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions            7    2    4    0
 
--- Stop Module:  seward at Fri Oct  7 14:36:17 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:36:17 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:36:18 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                                                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:36:16 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.00000   0.74879  -0.46288
       2   O          0.00000   0.00000   0.11572
       3   H1         0.00000  -0.74879  -0.46288
      --------------------------------------------
      Nuclear repulsion energy =    9.300718
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  b1  b2  a2
      Frozen orbitals                0   0   0   0
      Occupied orbitals              3   1   1   0
      Secondary orbitals             4   1   3   0
      Deleted orbitals               0   0   0   0
      Total number of orbitals       7   2   4   0
      Number of basis functions      7   2   4   0
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      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    -75.86094587   -123.03937010     37.87770644  0.00E+00   0.22E+00*  0.14E+00*   0.35E+01   0.28E+02   NoneDa    0.
   2    -75.97880411   -123.01970601     37.74018411 -0.12E+00*  0.54E-01*  0.43E-01*   0.76E+00   0.16E+00   Damp      0.
   3    -75.98356991   -123.21942538     37.93513768 -0.48E-02*  0.97E-02*  0.43E-01*   0.66E-01   0.87E-01   QNRc2D    0.
   4    -75.98387748   -123.12995909     37.84536381 -0.31E-03*  0.42E-02*  0.34E-02*   0.24E-01   0.96E-02   QNRc2D    0.
   5    -75.98392333   -123.17104266     37.88640153 -0.46E-04*  0.55E-03*  0.57E-03*   0.48E-02   0.86E-03   QNRc2D    0.
   6    -75.98392464   -123.16749714     37.88285470 -0.13E-05*  0.32E-03*  0.14E-03    0.60E-03   0.53E-03   QNRc2D    0.
   7    -75.98392479   -123.16729163     37.88264904 -0.15E-06*  0.40E-04*  0.19E-04    0.11E-03   0.64E-04   QNRc2D    0.
   8    -75.98392479   -123.16735206     37.88270947 -0.26E-08*  0.55E-05   0.29E-05    0.29E-04   0.10E-04   QNRc2D    0.
   9    -75.98392479   -123.16735062     37.88270804 -0.59E-10   0.11E-05   0.55E-06    0.40E-05   0.10E-05   QNRc2D    0.
 
       Convergence after  9 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                                -75.9839247919
      One-electron energy                            -123.1673506242
      Two-electron energy                              37.8827080381
      Nuclear repulsion energy                          9.3007177942
      Kinetic energy (interpolated)                    76.0409707972
      Virial theorem                                    0.9992497991
      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              0.0000005513
 
      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
          Energy      -20.5581   -1.3622   -0.5621    0.2063
          Occ. No.      2.0000    2.0000    2.0000    0.0000
 
        1 H1    1s      0.0001    0.2023    0.2026    0.0778
        2 H1    *s      0.0029   -0.0126    0.1095    1.4171
        3 O     1s      0.9958   -0.2122    0.0763    0.0852
        4 O     2s      0.0220    0.4686   -0.1812   -0.1030
        5 O     *s     -0.0081    0.4748   -0.3093   -1.2015
        6 O     2pz    -0.0021   -0.1144   -0.5520    0.2259
        7 O     *pz     0.0019   -0.0597   -0.4027    0.4719

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1
          Energy       -0.5020
          Occ. No.      2.0000
 
        1 O     2px     0.6415
        2 O     *px     0.5101

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2
          Energy       -0.7166    0.3029
          Occ. No.      2.0000    0.0000
 
        1 H1    1s     -0.3755    0.0540
        2 H1    *s     -0.1715    1.9937
        3 O     2py    -0.5076   -0.3338
        4 O     *py    -0.2658   -0.8287
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      O     
      1s     0.5149  1.9977
      2s     0.0000  0.9026
      2px    0.0000  1.1514
      2pz    0.0000  0.9492
      2py    0.0000  0.8049
      *s     0.0904  0.9866
      *px    0.0000  0.8486
      *pz    0.0000  0.6920
      *py    0.0000  0.4564
      Total  0.6053  8.7894
 
      N-E    0.3947 -0.7894
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=   -2.6242           Total=    2.6242
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0510
                    XX=   -7.1812              XY=    0.0000              XZ=    0.0000              YY=   -4.2239
                    YZ=    0.0000              ZZ=   -5.8732
      In traceless form (Debye*Ang)
                    XX=   -2.1326              XY=    0.0000              XZ=    0.0000              YY=    2.3032
                    YZ=    0.0000              ZZ=   -0.1706


       Electric Potential:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic            -5.80590947
 Total nuclear                4.82703587
 Total                       -0.97887360


       Electric Potential:  centre no.    2(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------
 Component                                                                                                                          
 Total electronic           -23.44956281
 Total nuclear                1.11842048
 Total                      -22.33114233


       Electric field:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000     -1.98928962      1.48272967
 Total nuclear                0.00000000      2.10444968     -1.52966255
 Total                        0.00000000      0.11516006     -0.04693288


       Electric field:  centre no.    2(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------
 Component                             X               Y               Z                                                            
 Total electronic             0.00000000      0.00000000     -0.11996497
 Total nuclear                0.00000000      0.00000000      0.38241564
 Total                        0.00000000      0.00000000      0.26245066


       Electric field gradient:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------------
 Component                (2*XX-YY-ZZ)/2          1.5*XY          1.5*XZ  (2*YY-ZZ-XX)/2          1.5*YZ  (2*ZZ-XX-YY)/2            
 Total electronic            -1.11824258      0.00000000      0.00000000      1.01266679     -1.63667067      0.10557580
 Total nuclear                1.44311176      0.00000000      0.00000000     -1.31713509      2.03061310     -0.12597667
 Total                        0.32486917      0.00000000      0.00000000     -0.30446830      0.39394242     -0.02040087

 
 Eigenvalues of the matrix
 
    -0.58119969     0.25633051     0.32486917
 
 Component                   RR=XX+YY+ZZ                                                                                            
 Total electronic            -5.33746711
 Total nuclear                0.00000000
 Total                       -5.33746711


       Electric field gradient:  centre no.    2(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------------
 Component                (2*XX-YY-ZZ)/2          1.5*XY          1.5*XZ  (2*YY-ZZ-XX)/2          1.5*YZ  (2*ZZ-XX-YY)/2            
 Total electronic             1.61554077      0.00000000      0.00000000     -1.43467388      0.00000000     -0.18086690
 Total nuclear                0.34974808      0.00000000      0.00000000     -0.30722406      0.00000000     -0.04252402
 Total                        1.96528885      0.00000000      0.00000000     -1.74189794      0.00000000     -0.22339092

 
 Eigenvalues of the matrix
 
    -1.74189794    -0.22339092     1.96528885
 
 Component                   RR=XX+YY+ZZ                                                                                            
 Total electronic         -3658.62127573
 Total nuclear                0.00000000
 Total                    -3658.62127573


       Contact term:  centre no.    1(  0.00000000,  1.41501180, -0.87472210)
      ------------------------------------------------------------------------------
 Component                 Delta(R-C)                                                                                               
 Total electronic             0.42474214
 Total nuclear                0.00000000
 Total                        0.42474214


       Contact term:  centre no.    2(  0.00000000,  0.00000000,  0.21868100)
      ------------------------------------------------------------------------------
 Component                 Delta(R-C)                                                                                               
 Total electronic           291.14383047
 Total nuclear                0.00000000
 Total                      291.14383047
 
--- Stop Module:  scf at Fri Oct  7 14:36:18 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:36:19 2016 /rc=0 ---
--- Module auto spent 6 seconds