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Gamess-UK input/output files on SweGrid


Input file: xxxx.in

file ed3 xxxx.ed3
file ftn058 xxxx.pun
title
Thiophene
harmonic
punch
geometry angstrom
0.000000    0.000000    1.198638   16.0 S
0.000000    1.243024   -0.010683    6.0 C
0.000000    0.715224   -1.272668    6.0 C
0.000000   -1.243024   -0.010683    6.0 C
0.000000   -0.715224   -1.272668    6.0 C
0.000000    1.319531   -2.173349    1.0 H
0.000000    2.283992    0.284349    1.0 H
0.000000   -1.319531   -2.173349    1.0 H
0.000000   -2.283992    0.284349    1.0 H
end
basis cc-pVDZ
scftype direct rhf
enter


Output file: xxxx.out

ARMCI configured for 4 cluster nodes. Network protocol is 'TCP/IP Sockets'.

 **********************************
 **** GAMESS-UK Input Data Set ****
 **********************************

 >>>>> file ed3 xxxx.ed3
 >>>>> file ftn058 xxxx.pun
 >>>>> title
 >>>>> Thiophene
 >>>>> harmonic
 >>>>> punch
 >>>>> geometry angstrom
 >>>>> 0.000000    0.000000    1.198638   16.0 S
 >>>>> 0.000000    1.243024   -0.010683    6.0 C
 >>>>> 0.000000    0.715224   -1.272668    6.0 C
 >>>>> 0.000000   -1.243024   -0.010683    6.0 C
 >>>>> 0.000000   -0.715224   -1.272668    6.0 C
 >>>>> 0.000000    1.319531   -2.173349    1.0 H
 >>>>> 0.000000    2.283992    0.284349    1.0 H
 >>>>> 0.000000   -1.319531   -2.173349    1.0 H
 >>>>> 0.000000   -2.283992    0.284349    1.0 H
 >>>>> end
 >>>>> basis cc-pVDZ
 >>>>> scftype direct rhf
 >>>>> enter


                                   ****************************************************************
                                   *                                                              *
                                   *               ===  G A M E S S - U K    ===                  *
                                   *                                                              *
                                   * Generalised Atomic and Molecular Electronic Structure System *
                                   *                                                              *
                                   *               ===   Generic version  7.0  ===                *
                                   *                                                              *
                                   ****************************************************************

                                        Hostname  : n80.bluesmoke.nsc.liu.se                    
                                        GAMESS-UK Executable: /usr/local/gamess-uk/GAMESS-UK-7.0_ga/bin/gamess-uk                   
                                        Compiled on 16-08-2006 14:23 by jthomas   
                                        job name   griduser
                                        date    Aug 17 2006
                                        time       10:10:27
                                        acct           1665

                                        job time specified      60000 minutes

                                        main store requested 600000000 real*8  words

                                        shared memory used to hold global arrays instead of main memory array



 lfn       external file name                        status    attributes 
 ************************************************************************
 ed3       xxxx.ed3                                     new      sync     keep     node-0  


     ft58  xxxx.pun                                     unknown  formattd


                                        TCGMSG/GA-Tools parallel implementation - node information:
                                        ----------------------------------------------------------

                                        node     pid   hostname     user           version

                                        root    9570   n80.bluesmok griduser     Generic version 7.0             0.73
                                           1   32523   n79.bluesmok griduser     Generic version 7.0             1.46
                                           2   25901   n78.bluesmok griduser     Generic version 7.0             0.73
                                           3    8498   n77.bluesmok griduser     Generic version 7.0             1.46
 
 
                                        print timings for root node
                                        use parallel diagonaliser for matrices size  200 and above
                                        use parallel diis solver for matrices  200 and above
                                        use parallel mult2 for matrices  200 and above
                                        use parallel orthog. for matrices  200 and above
                                        chunk size based on     40 tasks/SCF cycle
                                        i/o will be routed through node 0


          ******************************************************************************************
          *                                                                                        *
          *    thiophene                                                                           *
          *                                                                                        *
          ******************************************************************************************



                              coordinates (a.u.) - prior to orientation
 ------------------------------------------------------------------------
                 atom                x              y              z

              1  s                0.000000       0.000000       2.265097 optimise
              2  c                0.000000       2.348975      -0.020188 optimise
              3  c                0.000000       1.351577      -2.404994 optimise
              4  c                0.000000      -2.348975      -0.020188 optimise
              5  c                0.000000      -1.351577      -2.404994 optimise
              6  h                0.000000       2.493552      -4.107034 optimise
              7  h                0.000000       4.316119       0.537342 optimise
              8  h                0.000000      -2.493552      -4.107034 optimise
              9  h                0.000000      -4.316119       0.537342 optimise

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

 ---------------------
 this is a startup job
 ---------------------
    dump file on ed3  starting at block     1
 scratch file on ed7  starting at block     1

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

                                        ******************
                                        molecular symmetry
                                        ******************

 molecular point group    cnv     
 order of principal axis   2

 symmetry points :

 point 1 :    0.0000000   0.0000000   0.0000000
 point 2 :    0.0000000   0.0000000   1.0000000
 point 3 :    0.0000000   1.0000000   0.0000000

 directional parameter - parallel


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

                                        ******************
                                        molecular geometry
                                        ******************

 ****************************************
 * basis selected is cc-pvdz            *
 ****************************************

         *******************************************************************************
         *                                                                             *
         *     atom   atomic                coordinates                 number of      *
         *            charge       x             y              z       shells         *
         *                                                                             *
         *******************************************************************************
         *                                                                             *
         *                                                                             *
         *    s        16.0   0.0000000      0.0000000     -2.2650976       8          *
         *                                                                s   s   s    *
         *                                                                s   p   p    *
         *                                                                p   d        *
         *                                                                             *
         *                                                                             *
         *    c         6.0   0.0000000     -2.3489748      0.0201878       6          *
         *                                                                s   s   s    *
         *                                                                p   p   d    *
         *                                                                             *
         *                                                                             *
         *    c         6.0   0.0000000      2.3489748      0.0201878       6          *
         *                                                                s   s   s    *
         *                                                                p   p   d    *
         *                                                                             *
         *                                                                             *
         *    c         6.0   0.0000000     -1.3515774      2.4049936       6          *
         *                                                                s   s   s    *
         *                                                                p   p   d    *
         *                                                                             *
         *                                                                             *
         *    c         6.0   0.0000000      1.3515774      2.4049936       6          *
         *                                                                s   s   s    *
         *                                                                p   p   d    *
         *                                                                             *
         *                                                                             *
         *    h         1.0   0.0000000     -2.4935520      4.1070339       3          *
         *                                                                s   s   p    *
         *                                                                             *
         *                                                                             *
         *    h         1.0   0.0000000      2.4935520      4.1070339       3          *
         *                                                                s   s   p    *
         *                                                                             *
         *                                                                             *
         *    h         1.0   0.0000000     -4.3161190     -0.5373419       3          *
         *                                                                s   s   p    *
         *                                                                             *
         *                                                                             *
         *    h         1.0   0.0000000      4.3161190     -0.5373419       3          *
         *                                                                s   s   p    *
         *                                                                             *
         *******************************************************************************


                                        *******************
                                        molecular basis set
                                        *******************


                                        ==============================
                                        contracted primitive functions
                                        ==============================

 atom        shell   type  prim       exponents            contraction coefficients
 =================================================================================================================

 s       


                 1   s        1   110800.000000       1.071837  (    0.000248  )
                 1   s        2    16610.000000       2.002352  (    0.001920  )
                 1   s        3     3781.000000       3.423350  (    0.009962  )
                 1   s        4     1071.000000       5.376795  (    0.040297  )
                 1   s        5      349.800000       7.413488  (    0.128604  )
                 1   s        6      126.300000       8.148653  (    0.303480  )
                 1   s        7       49.260000       5.584722  (    0.421432  )
                 1   s        8       20.160000       1.564845  (    0.230781  )
                 1   s        9        5.720000       0.047177  (    0.017897  )
                 1   s       10        2.182000      -0.003807  (   -0.002975  )
                 1   s       11        0.432700       0.000323  (    0.000850  )


                 2   s       12   110800.000000      -0.296460  (   -0.000069  )
                 2   s       13    16610.000000      -0.548596  (   -0.000528  )
                 2   s       14     3781.000000      -0.958203  (   -0.002797  )
                 2   s       15     1071.000000      -1.498587  (   -0.011265  )
                 2   s       16      349.800000      -2.234776  (   -0.038883  )
                 2   s       17      126.300000      -2.663737  (   -0.099502  )
                 2   s       18       49.260000      -2.639008  (   -0.199740  )
                 2   s       19       20.160000      -0.833964  (   -0.123360  )
                 2   s       20        5.720000       1.348756  (    0.513194  )
                 2   s       21        2.182000       0.774498  (    0.607120  )
                 2   s       22        0.432700       0.015041  (    0.039675  )


                 3   s       23   110800.000000       0.158767  (    0.000020  )
                 3   s       24    16610.000000       0.294858  (    0.000153  )
                 3   s       25     3781.000000       0.512514  (    0.000809  )
                 3   s       26     1071.000000       0.808700  (    0.003290  )
                 3   s       27      349.800000       1.199776  (    0.011297  )
                 3   s       28      126.300000       1.466198  (    0.029639  )
                 3   s       29       49.260000       1.464529  (    0.059985  )
                 3   s       30       20.160000       0.516253  (    0.041325  )
                 3   s       31        5.720000      -1.007615  (   -0.207474  )
                 3   s       32        2.182000      -0.926179  (   -0.392889  )
                 3   s       33        0.432700       0.443321  (    0.632840  )


                 4   s       34        0.157000       0.177760  (    1.000000  )


                 5   p       35      399.700000      11.400870  (    0.004475  )
                 5   p       36       94.190000      14.292185  (    0.034171  )
                 5   p       37       29.750000      14.286046  (    0.144250  )
                 5   p       38       10.770000       9.842877  (    0.353928  )
                 5   p       39        4.119000       3.839904  (    0.459085  )
                 5   p       40        1.625000       0.539732  (    0.206383  )
                 5   p       41        0.472600       0.005705  (    0.010214  )


                 6   p       42      399.700000      -5.136764  (   -0.001163  )
                 6   p       43       94.190000      -6.280303  (   -0.008657  )
                 6   p       44       29.750000      -6.714815  (   -0.039089  )
                 6   p       45       10.770000      -4.508502  (   -0.093463  )
                 6   p       46        4.119000      -2.147134  (   -0.147994  )
                 6   p       47        1.625000       0.136950  (    0.030190  )
                 6   p       48        0.472600       0.544062  (    0.561573  )


                 7   p       49        0.140700       0.122831  (    1.000000  )


                 8   d       50        0.479000       0.453938  (    1.000000  )

 c       


                15   s       51     6665.000000       0.363584  (    0.000692  )
                15   s       52     1000.000000       0.674986  (    0.005329  )
                15   s       53      228.000000       1.131620  (    0.027077  )
                15   s       54       64.710000       1.653009  (    0.101718  )
                15   s       55       21.060000       1.923821  (    0.274740  )
                15   s       56        7.495000       1.447278  (    0.448564  )
                15   s       57        2.797000       0.439163  (    0.285074  )
                15   s       58        0.521500       0.006646  (    0.015204  )


                16   s       59     6665.000000      -0.154180  (   -0.000146  )
                16   s       60     1000.000000      -0.293785  (   -0.001154  )
                16   s       61      228.000000      -0.480896  (   -0.005725  )
                16   s       62       64.710000      -0.761434  (   -0.023312  )
                16   s       63       21.060000      -0.900104  (   -0.063955  )
                16   s       64        7.495000      -0.972611  (   -0.149981  )
                16   s       65        2.797000      -0.394042  (   -0.127262  )
                16   s       66        0.521500       0.478394  (    0.544529  )


                17   s       67        0.159600       0.179964  (    1.000000  )


                18   p       68        9.439000       1.343737  (    0.038109  )
                18   p       69        2.002000       1.063168  (    0.209480  )
                18   p       70        0.545600       0.508232  (    0.508557  )


                19   p       71        0.151700       0.134950  (    1.000000  )


                20   d       72        0.550000       0.578155  (    1.000000  )

 c       


                27   s       73     6665.000000       0.363584  (    0.000692  )
                27   s       74     1000.000000       0.674986  (    0.005329  )
                27   s       75      228.000000       1.131620  (    0.027077  )
                27   s       76       64.710000       1.653009  (    0.101718  )
                27   s       77       21.060000       1.923821  (    0.274740  )
                27   s       78        7.495000       1.447278  (    0.448564  )
                27   s       79        2.797000       0.439163  (    0.285074  )
                27   s       80        0.521500       0.006646  (    0.015204  )


                28   s       81     6665.000000      -0.154180  (   -0.000146  )
                28   s       82     1000.000000      -0.293785  (   -0.001154  )
                28   s       83      228.000000      -0.480896  (   -0.005725  )
                28   s       84       64.710000      -0.761434  (   -0.023312  )
                28   s       85       21.060000      -0.900104  (   -0.063955  )
                28   s       86        7.495000      -0.972611  (   -0.149981  )
                28   s       87        2.797000      -0.394042  (   -0.127262  )
                28   s       88        0.521500       0.478394  (    0.544529  )


                29   s       89        0.159600       0.179964  (    1.000000  )


                30   p       90        9.439000       1.343737  (    0.038109  )
                30   p       91        2.002000       1.063168  (    0.209480  )
                30   p       92        0.545600       0.508232  (    0.508557  )


                31   p       93        0.151700       0.134950  (    1.000000  )


                32   d       94        0.550000       0.578155  (    1.000000  )

 h       


                36   s       95       13.010000       0.163548  (    0.019685  )
                36   s       96        1.962000       0.277418  (    0.137977  )
                36   s       97        0.444600       0.315749  (    0.478148  )


                37   s       98        0.122000       0.147123  (    1.000000  )


                38   p       99        0.727000       0.956881  (    1.000000  )

 h       


                42   s      100       13.010000       0.163548  (    0.019685  )
                42   s      101        1.962000       0.277418  (    0.137977  )
                42   s      102        0.444600       0.315749  (    0.478148  )


                43   s      103        0.122000       0.147123  (    1.000000  )


                44   p      104        0.727000       0.956881  (    1.000000  )
 =================================================================================================================

 total number of shells                         44
 total number of cartesian basis functions      99
 total number of harmonic basis functions       94
 number of electrons                            44
 charge of molecule                              0
 state multiplicity                              1
 number of occupied orbitals (alpha)            22
 number of occupied orbitals (beta )            22
 total number of atoms                           9


 **************************************************** 
 *            JOB OPTIONS in EFFECT                 * 
 **************************************************** 
 * RUN TYPE                                scf      *
 * SCF TYPE                                rhf      *
 * Molecular orbital starting point        atoms    *
 * Route   a-vectors to section                   1 *
 * Use Spherical Harmonic Gaussians                 *
 **************************************************** 
 * Direct-scf *** compute integrals each iteration ** 
 **************************************************** 
 * prefactor tolerance   0.10E-07 to iter    3     **
 *                       0.10E-07 to iter    6     **
 *                       0.10E-07 to iter  999     **
 * delta density used when delta <=    0.10E-07    **
 * delta factor for tolerance          0.10E+00    **
 * integral magnitudes analysed (t/f)  F           **
 **************************************************** 

 ****************************************************** 
 *        SCF CONVERGENCE CONTROLS in EFFECT          * 
 ****************************************************** 
 * Wavefunction convergence                    1.0e-5 *
 * Level shifting                                     *
 * Level shifter =    1.000 to cycle  5 then    0.300 *
 * Commence diis treatment at threshold of    0.10000 *
 * Finish diis when residuum less than   0.100000E-09 *
 ****************************************************** 

 **************************************************** 
 * 2-electron integral options                      * 
 **************************************************** 
 * prefactor tolerance for integrals        1.0e-20 *
 * integral cutoff                          1.0e- 9 *
 * starting shells                    1   1   1   1 *
 * generate integrals in non-supermatrix form       *
 * apply schwarz inequality screening               *
 ****************************************************


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


                                        ===============================
                                        bond lengths in bohr (angstrom)
                                        ===============================


  1--2  3.2772262   1--3  3.2772262   2--4  2.5849759   2--8  2.0446261   3--5  2.5849759   3--9  2.0446261   4--5  2.7031548
       (1.7342335)       (1.7342335)       (1.3679104)       (1.0819696)       (1.3679104)       (1.0819696)       (1.4304480)


  4--6  2.0496456   5--7  2.0496456
       (1.0846258)       (1.0846258)


                                        ===========
                                        bond angles
                                        ===========


  1--2--4  111.516479   1--2--8  119.963542   1--3--5  111.516479   1--3--9  119.963542   2--1--3   91.574752   2--4--5  112.696145

  2--4--6  123.444435   3--5--4  112.696145   3--5--7  123.444435   4--2--8  128.519979   4--5--7  123.859420   5--3--9  128.519979

  5--4--6  123.859420


                                        ===============
                                        dihedral angles
                                        ===============

  3--1--2--4    0.000000   3--1--2--8 -180.000000   2--1--3--5    0.000000   2--1--3--9  180.000000   1--2--4--5    0.000000

  1--2--4--6 -180.000000   8--2--4--5  180.000000   8--2--4--6    0.000000   1--3--5--4    0.000000   1--3--5--7 -180.000000

  9--3--5--4 -180.000000   9--3--5--7    0.000000   2--4--5--3    0.000000   2--4--5--7 -180.000000   6--4--5--3  180.000000

  6--4--5--7    0.000000

 *********************************************************************************************************
 *                                       punchfile items requested                                       *
 *********************************************************************************************************
 * run type                                                                                              *
 * scf type                                                                                              *
 * coordinates (single point or last point)                                                              *
 * atom connectivity                                                                                     *
 * basis set                                                                                             *
 * wavefunction information from dumpfile section(s)     1                                               *
 * comprising :                                                                                          *
 *       eigenvectors                                                                                    *
 *       molecular orbital occupations                                                                   *
 *********************************************************************************************************

                                        *****************
                                        vector generation
                                        *****************


 point group used for symmetry adaption: C2v

 ==================================================
 irrep  no. of symmetry adapted  no. harmonic s.a.
        basis functions          basis functions
 ==================================================
   1          40                       37
   2          14                       14
   3          34                       32
   4          11                       11
 ==================================================


 initial guess orbitals generated by superposition of atomic densities

 ***** total atomic energy     -550.13927228 *** 

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


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

 commence 2-electron integral evaluation at     0.44 seconds

 end of 2-electron integral evaluation at     0.78 seconds


                                    ***************************************
                                    direct closed-shell rhf scf calculation - v1.1
                                    ***************************************

 output section 171 to block   370
 section length                  4


 ----- nuclear energy ----- =     201.738137703481

 use symmetry adapted jacobi diagonalisation


               convergence data
               ================


 maximum number of iterations =     50
 method of convergence        =      5
 convergence criterion        =1.0e- 5
 punch out option             =      0
 integral prefactor tolerance =   0.10E-07


     *************************
     using full density matrix
     dlnmxd =     0.7055815427
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     0.81 seconds

 end of 2-electron integral evaluation at     1.97 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   1   1   -551.26433237   -753.00247007   -753.00247007     0.04461489     1.000   1.000    0.000000000   

     *************************
     using full density matrix
     dlnmxd =     0.7053674670
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     1.99 seconds

 end of 2-electron integral evaluation at     3.15 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   2   2   -551.30267111   -753.04080881     -0.03833873     0.02467195     1.000   1.000    0.000000000   

     *************************
     using full density matrix
     dlnmxd =     0.7055012641
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     3.16 seconds

 end of 2-electron integral evaluation at     4.38 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   3   3   -551.31226625   -753.05040395     -0.00959514     0.01588641     1.000   0.000    0.000000000   

     *************************
     using full density matrix
     dlnmxd =     0.7057960582
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     4.39 seconds

 end of 2-electron integral evaluation at     5.55 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   4   0   -551.31703794   -753.05517564     -0.00477169     0.00996432     0.000   0.000    0.001153096   

     *************************
     using full density matrix
     dlnmxd =     0.7060220374
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     5.57 seconds

 end of 2-electron integral evaluation at     6.80 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   5   1   -551.32061298   -753.05875068     -0.00357504     0.00414631     0.000   0.000    0.000125727   

     *************************
     using full density matrix
     dlnmxd =     0.7058970437
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     6.82 seconds

 end of 2-electron integral evaluation at     8.01 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   6   2   -551.32079519   -753.05893289     -0.00018221     0.00142343     0.000   0.000    0.000021149   

     *************************
     using full density matrix
     dlnmxd =     0.7059082367
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     8.05 seconds

 end of 2-electron integral evaluation at     9.21 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   7   3   -551.32082731   -753.05896501     -0.00003212     0.00050129     0.000   0.000    0.000002276   

     *************************
     using full density matrix
     dlnmxd =     0.7058956372
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at     9.23 seconds

 end of 2-electron integral evaluation at    10.42 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   8   4   -551.32083343   -753.05897113     -0.00000612     0.00027417     0.000   0.000    0.000000219   

     *************************
     using full density matrix
     dlnmxd =     0.7059007745
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at    10.45 seconds

 end of 2-electron integral evaluation at    11.59 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
   9   5   -551.32083431   -753.05897201     -0.00000089     0.00009582     0.000   0.000    0.000000050   

     *************************
     using full density matrix
     dlnmxd =     0.7059027534
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at    11.61 seconds

 end of 2-electron integral evaluation at    12.82 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
  10   6   -551.32083442   -753.05897213     -0.00000011     0.00001561     0.000   0.000    0.000000012   

     *************************
     using full density matrix
     dlnmxd =     0.7059026199
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at    12.85 seconds

 end of 2-electron integral evaluation at    14.06 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
  11   7   -551.32083443   -753.05897214     -0.00000001     0.00001353     0.000   0.000    0.000000001   

     *************************
     using full density matrix
     dlnmxd =     0.7059027604
     dlntol =    18.4206807440
     *************************

 commence 2-electron integral evaluation at    14.07 seconds

 end of 2-electron integral evaluation at    15.22 seconds

 =======================================================================================================
   cycle           total      electronic         e conv.         tester   virtual damping           diis
                  energy          energy                                    shift
 =======================================================================================================
  12   8   -551.32083443   -753.05897214      0.00000000     0.00000079     0.000   0.000    0.000000000   

          ----------------
          energy converged
          ----------------

          --------------
          final energies   after  12 cycles at      15.25 seconds
          --------------


          electronic energy               -753.0589721380
          nuclear energy                   201.7381377035
          total energy                    -551.3208344345
          convergence on density             0.0000017850

          ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          CONVERGENCE / TESTER ANALYSIS            From DIIS
          ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Iter.   Tester   (domo/vmo)             Tester   (domo/vmo)

              1  0.0446149 (  13  40) (*)        0.0446149 (  13  40)
              2  0.0246719 (  14  42) (*)        0.0246719 (  14  42)
              3  0.0158864 (  18  24) (*)        0.0158864 (  18  24)
              4  0.0152363 (  19  24)            0.0099643 (  19  24) (*)
              5  0.0039458 (  21  23)            0.0041463 (  21  23) (*)
              6  0.0022347 (  21  23)            0.0014234 (  21  23) (*)
              7  0.0010002 (  21  23)            0.0005013 (  22  26) (*)
              8  0.0002516 (  22  26)            0.0002742 (  22  26) (*)
              9  0.0001032 (  22  26)            0.0000958 (  22  26) (*)
             10  0.0000185 (  22  26)            0.0000156 (  22  26) (*)
             11  0.0000241 (  22  26)            0.0000135 (  22  26) (*)
             12  0.0000023 (  22  26)            0.0000008 (  22  26) (*)
          ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 ========================================================
  m.o. irrep        orbital         orbital       orbital
              energy (a.u.)   energy (e.v.)     occupancy
 ========================================================
    1     1    -91.97838997      -2502.8838        2.0000
    2     3    -11.26687988       -306.5904        2.0000
    3     1    -11.26685237       -306.5896        2.0000
    4     1    -11.24382141       -305.9629        2.0000
    5     3    -11.24286482       -305.9369        2.0000
    6     1     -8.98180556       -244.4097        2.0000
    7     3     -6.66337072       -181.3213        2.0000
    8     1     -6.66235463       -181.2937        2.0000
    9     2     -6.66052563       -181.2439        2.0000
   10     1     -1.16668479        -31.7474        2.0000
   11     3     -0.98249864        -26.7354        2.0000
   12     1     -0.98169760        -26.7136        2.0000
   13     1     -0.76577912        -20.8381        2.0000
   14     3     -0.74726062        -20.3342        2.0000
   15     1     -0.69345170        -18.8700        2.0000
   16     3     -0.57430116        -15.6277        2.0000
   17     1     -0.54798383        -14.9115        2.0000
   18     3     -0.52219023        -14.2097        2.0000
   19     2     -0.51763624        -14.0857        2.0000
   20     1     -0.47035780        -12.7992        2.0000
   21     2     -0.34340469         -9.3446        2.0000
   22     4     -0.32573760         -8.8639        2.0000
   23     2      0.12473176          3.3942        0.0000
   24     1      0.19222479          5.2308        0.0000
   25     3      0.19284766          5.2477        0.0000
   26     4      0.22017612          5.9914        0.0000
   27     3      0.23161809          6.3027        0.0000
   28     1      0.23250895          6.3270        0.0000
   29     3      0.26207598          7.1315        0.0000
   30     1      0.28352483          7.7152        0.0000
   31     1      0.40941756         11.1409        0.0000
   32     3      0.44010623         11.9760        0.0000
   33     1      0.54325271         14.7828        0.0000
   34     3      0.58850510         16.0142        0.0000
   35     1      0.60267814         16.3999        0.0000
   36     1      0.64885704         17.6565        0.0000
   37     2      0.67613494         18.3987        0.0000
   38     1      0.68826374         18.7288        0.0000
   39     3      0.69587117         18.9358        0.0000
   40     2      0.69658324         18.9552        0.0000
   41     3      0.71889992         19.5625        0.0000
   42     4      0.72228958         19.6547        0.0000
   43     1      0.73738259         20.0654        0.0000
   44     2      0.80196789         21.8229        0.0000
   45     4      0.80429268         21.8861        0.0000
   46     3      0.81610554         22.2076        0.0000
   47     2      0.84277625         22.9333        0.0000
   48     4      0.86753453         23.6070        0.0000
   49     1      0.87658717         23.8534        0.0000
   50     3      0.92173336         25.0819        0.0000
   51     1      0.93423307         25.4220        0.0000
   52     3      0.97783065         26.6084        0.0000
   53     1      0.98528504         26.8112        0.0000
   54     3      1.07972049         29.3810        0.0000
   55     1      1.10572991         30.0887        0.0000
   56     2      1.14206111         31.0774        0.0000
   57     3      1.16362385         31.6641        0.0000
   58     1      1.21435655         33.0446        0.0000
   59     2      1.22345371         33.2922        0.0000
   60     3      1.24600903         33.9060        0.0000
   61     4      1.28072844         34.8507        0.0000
   62     1      1.31267143         35.7200        0.0000
   63     3      1.34650573         36.6406        0.0000
   64     1      1.40989130         38.3655        0.0000
   65     4      1.52206951         41.4180        0.0000
   66     3      1.53536804         41.7799        0.0000
   67     2      1.58772808         43.2047        0.0000
   68     1      1.63418931         44.4690        0.0000
   69     4      1.74252109         47.4169        0.0000
   70     1      1.75291691         47.6998        0.0000
   71     1      1.82104811         49.5537        0.0000
   72     3      1.83804143         50.0161        0.0000
   73     2      1.87143676         50.9249        0.0000
   74     1      1.92397048         52.3544        0.0000
   75     2      1.93884802         52.7593        0.0000
   76     3      1.95322403         53.1504        0.0000
   77     4      2.01132234         54.7314        0.0000
   78     3      2.02362558         55.0662        0.0000
   79     1      2.08620707         56.7691        0.0000
   80     3      2.09708221         57.0651        0.0000
   81     2      2.21976927         60.4036        0.0000
   82     4      2.22446852         60.5315        0.0000
   83     1      2.23213114         60.7400        0.0000
   84     3      2.26718607         61.6939        0.0000
   85     3      2.33873176         63.6408        0.0000
   86     1      2.42514232         65.9921        0.0000
   87     4      2.45565377         66.8224        0.0000
   88     1      2.69358902         73.2970        0.0000
   89     3      2.69540449         73.3464        0.0000
   90     1      2.74225618         74.6213        0.0000
   91     3      2.85875676         77.7915        0.0000
   92     3      2.94969714         80.2661        0.0000
   93     1      3.05940761         83.2515        0.0000
   94     3      3.57008654         97.1479        0.0000
 ========================================================

 ======================================================================================
                               SYMMETRY ASSIGNMENT
 ======================================================================================
 E level    m.o.     symmetry           orbital         orbital  degeneracy  occupancy
                                  energy (a.u.)    energy (e.v)
 ======================================================================================
    1      1 -  1      1 a1        -91.97838997      -2502.8838       1        2.000000
    2      2 -  2      1 b2        -11.26687988       -306.5904       1        2.000000
    3      3 -  3      2 a1        -11.26685237       -306.5896       1        2.000000
    4      4 -  4      3 a1        -11.24382141       -305.9629       1        2.000000
    5      5 -  5      2 b2        -11.24286482       -305.9369       1        2.000000
    6      6 -  6      4 a1         -8.98180556       -244.4097       1        2.000000
    7      7 -  7      3 b2         -6.66337072       -181.3213       1        2.000000
    8      8 -  8      5 a1         -6.66235463       -181.2937       1        2.000000
    9      9 -  9      1 b1         -6.66052563       -181.2439       1        2.000000
   10     10 - 10      6 a1         -1.16668479        -31.7474       1        2.000000
   11     11 - 11      4 b2         -0.98249864        -26.7354       1        2.000000
   12     12 - 12      7 a1         -0.98169760        -26.7136       1        2.000000
   13     13 - 13      8 a1         -0.76577912        -20.8381       1        2.000000
   14     14 - 14      5 b2         -0.74726062        -20.3342       1        2.000000
   15     15 - 15      9 a1         -0.69345170        -18.8700       1        2.000000
   16     16 - 16      6 b2         -0.57430116        -15.6277       1        2.000000
   17     17 - 17     10 a1         -0.54798383        -14.9115       1        2.000000
   18     18 - 18      7 b2         -0.52219023        -14.2097       1        2.000000
   19     19 - 19      2 b1         -0.51763624        -14.0857       1        2.000000
   20     20 - 20     11 a1         -0.47035780        -12.7992       1        2.000000
   21     21 - 21      3 b1         -0.34340469         -9.3446       1        2.000000
   22     22 - 22      1 a2         -0.32573760         -8.8639       1        2.000000
   23     23 - 23      4 b1          0.12473176          3.3942       1        0.000000
   24     24 - 24     12 a1          0.19222479          5.2308       1        0.000000
   25     25 - 25      8 b2          0.19284766          5.2477       1        0.000000
   26     26 - 26      2 a2          0.22017612          5.9914       1        0.000000
   27     27 - 27      9 b2          0.23161809          6.3027       1        0.000000
   28     28 - 28     13 a1          0.23250895          6.3270       1        0.000000
   29     29 - 29     10 b2          0.26207598          7.1315       1        0.000000
   30     30 - 30     14 a1          0.28352483          7.7152       1        0.000000
   31     31 - 31     15 a1          0.40941756         11.1409       1        0.000000
   32     32 - 32     11 b2          0.44010623         11.9760       1        0.000000
   33     33 - 33     16 a1          0.54325271         14.7828       1        0.000000
   34     34 - 34     12 b2          0.58850510         16.0142       1        0.000000
   35     35 - 35     17 a1          0.60267814         16.3999       1        0.000000
   36     36 - 36     18 a1          0.64885704         17.6565       1        0.000000
   37     37 - 37      5 b1          0.67613494         18.3987       1        0.000000
   38     38 - 38     19 a1          0.68826374         18.7288       1        0.000000
   39     39 - 39     13 b2          0.69587117         18.9358       1        0.000000
   40     40 - 40      6 b1          0.69658324         18.9552       1        0.000000
   41     41 - 41     14 b2          0.71889992         19.5625       1        0.000000
   42     42 - 42      3 a2          0.72228958         19.6547       1        0.000000
   43     43 - 43     20 a1          0.73738259         20.0654       1        0.000000
   44     44 - 44      7 b1          0.80196789         21.8229       1        0.000000
   45     45 - 45      4 a2          0.80429268         21.8861       1        0.000000
   46     46 - 46     15 b2          0.81610554         22.2076       1        0.000000
   47     47 - 47      8 b1          0.84277625         22.9333       1        0.000000
   48     48 - 48      5 a2          0.86753453         23.6070       1        0.000000
   49     49 - 49     21 a1          0.87658717         23.8534       1        0.000000
   50     50 - 50     16 b2          0.92173336         25.0819       1        0.000000
   51     51 - 51     22 a1          0.93423307         25.4220       1        0.000000
   52     52 - 52     17 b2          0.97783065         26.6084       1        0.000000
   53     53 - 53     23 a1          0.98528504         26.8112       1        0.000000
   54     54 - 54     18 b2          1.07972049         29.3810       1        0.000000
   55     55 - 55     24 a1          1.10572991         30.0887       1        0.000000
   56     56 - 56      9 b1          1.14206111         31.0774       1        0.000000
   57     57 - 57     19 b2          1.16362385         31.6641       1        0.000000
   58     58 - 58     25 a1          1.21435655         33.0446       1        0.000000
   59     59 - 59     10 b1          1.22345371         33.2922       1        0.000000
   60     60 - 60     20 b2          1.24600903         33.9060       1        0.000000
   61     61 - 61      6 a2          1.28072844         34.8507       1        0.000000
   62     62 - 62     26 a1          1.31267143         35.7200       1        0.000000
   63     63 - 63     21 b2          1.34650573         36.6406       1        0.000000
   64     64 - 64     27 a1          1.40989130         38.3655       1        0.000000
   65     65 - 65      7 a2          1.52206951         41.4180       1        0.000000
   66     66 - 66     22 b2          1.53536804         41.7799       1        0.000000
   67     67 - 67     11 b1          1.58772808         43.2047       1        0.000000
   68     68 - 68     28 a1          1.63418931         44.4690       1        0.000000
   69     69 - 69      8 a2          1.74252109         47.4169       1        0.000000
   70     70 - 70     29 a1          1.75291691         47.6998       1        0.000000
   71     71 - 71     30 a1          1.82104811         49.5537       1        0.000000
   72     72 - 72     23 b2          1.83804143         50.0161       1        0.000000
   73     73 - 73     12 b1          1.87143676         50.9249       1        0.000000
   74     74 - 74     31 a1          1.92397048         52.3544       1        0.000000
   75     75 - 75     13 b1          1.93884802         52.7593       1        0.000000
   76     76 - 76     24 b2          1.95322403         53.1504       1        0.000000
   77     77 - 77      9 a2          2.01132234         54.7314       1        0.000000
   78     78 - 78     25 b2          2.02362558         55.0662       1        0.000000
   79     79 - 79     32 a1          2.08620707         56.7691       1        0.000000
   80     80 - 80     26 b2          2.09708221         57.0651       1        0.000000
   81     81 - 81     14 b1          2.21976927         60.4036       1        0.000000
   82     82 - 82     10 a2          2.22446852         60.5315       1        0.000000
   83     83 - 83     33 a1          2.23213114         60.7400       1        0.000000
   84     84 - 84     27 b2          2.26718607         61.6939       1        0.000000
   85     85 - 85     28 b2          2.33873176         63.6408       1        0.000000
   86     86 - 86     34 a1          2.42514232         65.9921       1        0.000000
   87     87 - 87     11 a2          2.45565377         66.8224       1        0.000000
   88     88 - 88     35 a1          2.69358902         73.2970       1        0.000000
   89     89 - 89     29 b2          2.69540449         73.3464       1        0.000000
   90     90 - 90     36 a1          2.74225618         74.6213       1        0.000000
   91     91 - 91     30 b2          2.85875676         77.7915       1        0.000000
   92     92 - 92     31 b2          2.94969714         80.2661       1        0.000000
   93     93 - 93     37 a1          3.05940761         83.2515       1        0.000000
   94     94 - 94     32 b2          3.57008654         97.1479       1        0.000000
 ======================================================================================

 ---------------------------------------------------------------------------
               Number of orbitals belonging to irreps of this group
 ---------------------------------------------------------------------------
  37 a1    11 a2    14 b1    32 b2   
 ---------------------------------------------------------------------------

 Symmetry assignment was successfull.
 Degeneracy criterium used was .500E-05 a.u.



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

                                                  ------------
                                                  eigenvectors
                                                  ------------


                  -91.9784 -11.2669 -11.2669 -11.2438 -11.2429  -8.9818  -6.6634  -6.6624  -6.6605  -1.1667


                      1        2        3        4        5        6        7        8        9       10


    1  1  s s      -1.0000   0.0000   0.0000   0.0000   0.0000   0.0004   0.0000   0.0000   0.0000   0.0003
    2  1  s s      -0.0002   0.0000   0.0002  -0.0002   0.0000   1.0063   0.0000   0.0058   0.0000  -0.0034
    3  1  s s      -0.0002   0.0000   0.0003  -0.0002   0.0000   0.0046   0.0000  -0.0014   0.0000   0.2306
    4  1  s s       0.0010   0.0000  -0.0030   0.0002   0.0000  -0.0199   0.0000  -0.0002   0.0000   0.1632
    5  1  s x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.9999   0.0000
    6  1  s y       0.0000  -0.0001   0.0000   0.0000   0.0000   0.0000   1.0002   0.0000   0.0000   0.0000
    7  1  s z      -0.0001   0.0000  -0.0001   0.0000   0.0000   0.0066   0.0000  -1.0000   0.0000  -0.0073
    8  1  s x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0012   0.0000
    9  1  s y       0.0000  -0.0002   0.0000   0.0000  -0.0001   0.0000   0.0008   0.0000   0.0000   0.0000
   10  1  s z       0.0000   0.0000  -0.0002   0.0000   0.0000   0.0017   0.0000   0.0003   0.0000   0.0856
   11  1  s x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0002   0.0000
   12  1  s y       0.0000  -0.0006   0.0000   0.0000   0.0001   0.0000  -0.0004   0.0000   0.0000   0.0000
   13  1  s z       0.0003   0.0000  -0.0011   0.0001   0.0000  -0.0054   0.0000   0.0001   0.0000   0.0222
   14  1  s xx      0.0000   0.0000  -0.0002  -0.0001   0.0000   0.0003   0.0000   0.0003   0.0000  -0.0221
   15  1  s yy      0.0000   0.0000   0.0001   0.0000   0.0000  -0.0001   0.0000   0.0003   0.0000   0.0062
   16  1  s zz      0.0000   0.0000   0.0002   0.0001   0.0000  -0.0002   0.0000  -0.0006   0.0000   0.0158
   17  1  s xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   18  1  s xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0003   0.0000
   19  1  s yz      0.0000   0.0002   0.0000   0.0000   0.0000   0.0000   0.0008   0.0000   0.0000   0.0000
   20  2  c s       0.0000   0.7082  -0.7082  -0.0212   0.0208  -0.0004   0.0000   0.0001   0.0000  -0.0118
   21  2  c s       0.0000   0.0029  -0.0028  -0.0004   0.0002  -0.0005  -0.0003  -0.0002   0.0000   0.1899
   22  2  c s      -0.0003  -0.0062   0.0062   0.0020  -0.0019   0.0042   0.0016   0.0007   0.0000   0.1156
   23  2  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   24  2  c y       0.0000   0.0001  -0.0001   0.0000   0.0000  -0.0001  -0.0001  -0.0002   0.0000   0.0741
   25  2  c z       0.0000  -0.0003   0.0002   0.0000   0.0000   0.0001   0.0002   0.0001   0.0000   0.0230
   26  2  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0001   0.0000
   27  2  c y      -0.0002  -0.0012   0.0012   0.0006  -0.0007   0.0024   0.0011   0.0006   0.0000   0.0184
   28  2  c z       0.0001  -0.0007   0.0002   0.0010  -0.0008  -0.0019   0.0002   0.0004   0.0000   0.0052
   29  2  c xx      0.0000  -0.0003   0.0004   0.0002  -0.0003   0.0003  -0.0001   0.0000   0.0000  -0.0121
   30  2  c yy      0.0000   0.0003  -0.0004  -0.0001   0.0003  -0.0002   0.0001   0.0001   0.0000   0.0034
   31  2  c zz      0.0000   0.0000   0.0000  -0.0001   0.0001  -0.0001   0.0000  -0.0001   0.0000   0.0087
   32  2  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   33  2  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   34  2  c yz      0.0000   0.0004  -0.0004  -0.0001   0.0002   0.0006   0.0001   0.0002   0.0000  -0.0021
   35  3  c s       0.0000  -0.7082  -0.7082  -0.0212  -0.0208  -0.0004   0.0000   0.0001   0.0000  -0.0118
   36  3  c s       0.0000  -0.0029  -0.0028  -0.0004  -0.0002  -0.0005   0.0003  -0.0002   0.0000   0.1899
   37  3  c s      -0.0003   0.0062   0.0062   0.0020   0.0019   0.0042  -0.0016   0.0007   0.0000   0.1156
   38  3  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   39  3  c y       0.0000   0.0001   0.0001   0.0000   0.0000   0.0001  -0.0001   0.0002   0.0000  -0.0741
   40  3  c z       0.0000   0.0003   0.0002   0.0000   0.0000   0.0001  -0.0002   0.0001   0.0000   0.0230
   41  3  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0001   0.0000
   42  3  c y       0.0002  -0.0012  -0.0012  -0.0006  -0.0007  -0.0024   0.0011  -0.0006   0.0000  -0.0184
   43  3  c z       0.0001   0.0007   0.0002   0.0010   0.0008  -0.0019  -0.0002   0.0004   0.0000   0.0052
   44  3  c xx      0.0000   0.0003   0.0004   0.0002   0.0003   0.0003   0.0001   0.0000   0.0000  -0.0121
   45  3  c yy      0.0000  -0.0003  -0.0004  -0.0001  -0.0003  -0.0002  -0.0001   0.0001   0.0000   0.0034
   46  3  c zz      0.0000   0.0000   0.0000  -0.0001  -0.0001  -0.0001   0.0000  -0.0001   0.0000   0.0087
   47  3  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   48  3  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   49  3  c yz      0.0000   0.0004   0.0004   0.0001   0.0002  -0.0006   0.0001  -0.0002   0.0000   0.0021
   50  4  c s       0.0000   0.0203  -0.0206   0.7082  -0.7085  -0.0003   0.0001   0.0000   0.0000  -0.0127
   51  4  c s       0.0000  -0.0002   0.0003   0.0030  -0.0033  -0.0005   0.0001   0.0000   0.0000   0.1901
   52  4  c s       0.0000   0.0017  -0.0017  -0.0051   0.0083   0.0006  -0.0025  -0.0006   0.0000   0.0979
   53  4  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   54  4  c y       0.0000   0.0000   0.0001   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0400
   55  4  c z       0.0000   0.0000   0.0000   0.0000   0.0000   0.0002   0.0000   0.0001   0.0000  -0.0688
   56  4  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   57  4  c y       0.0000  -0.0006   0.0000   0.0002   0.0016  -0.0005  -0.0010   0.0000   0.0000   0.0088
   58  4  c z       0.0000  -0.0014   0.0011   0.0009  -0.0014  -0.0002   0.0012   0.0003   0.0000  -0.0088
   59  4  c xx      0.0000   0.0002  -0.0001  -0.0002   0.0007  -0.0002   0.0001   0.0000   0.0000  -0.0104
   60  4  c yy      0.0000   0.0000  -0.0001  -0.0001  -0.0003   0.0001   0.0000   0.0001   0.0000   0.0057
   61  4  c zz      0.0000  -0.0002   0.0002   0.0003  -0.0004   0.0000  -0.0001  -0.0001   0.0000   0.0047
   62  4  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   63  4  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   64  4  c yz      0.0000   0.0003  -0.0001  -0.0001   0.0004   0.0000   0.0000   0.0000   0.0000   0.0025
   65  5  c s       0.0000  -0.0203  -0.0206   0.7082   0.7085  -0.0003  -0.0001   0.0000   0.0000  -0.0127
   66  5  c s       0.0000   0.0002   0.0003   0.0030   0.0033  -0.0005  -0.0001   0.0000   0.0000   0.1901
   67  5  c s       0.0000  -0.0017  -0.0017  -0.0051  -0.0083   0.0006   0.0025  -0.0006   0.0000   0.0979
   68  5  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   69  5  c y       0.0000   0.0000  -0.0001   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0400
   70  5  c z       0.0000   0.0000   0.0000   0.0000   0.0000   0.0002   0.0000   0.0001   0.0000  -0.0688
   71  5  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   72  5  c y       0.0000  -0.0006   0.0000  -0.0002   0.0016   0.0005  -0.0010   0.0000   0.0000  -0.0088
   73  5  c z       0.0000   0.0014   0.0011   0.0009   0.0014  -0.0002  -0.0012   0.0003   0.0000  -0.0088
   74  5  c xx      0.0000  -0.0002  -0.0001  -0.0002  -0.0007  -0.0002  -0.0001   0.0000   0.0000  -0.0104
   75  5  c yy      0.0000   0.0000  -0.0001  -0.0001   0.0003   0.0001   0.0000   0.0001   0.0000   0.0057
   76  5  c zz      0.0000   0.0002   0.0002   0.0003   0.0004   0.0000   0.0001  -0.0001   0.0000   0.0047
   77  5  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   78  5  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   79  5  c yz      0.0000   0.0003   0.0001   0.0001   0.0004   0.0000   0.0000   0.0000   0.0000  -0.0025
   80  6  h s       0.0000   0.0002  -0.0001  -0.0004   0.0006  -0.0001   0.0000   0.0000   0.0000   0.0445
   81  6  h s       0.0000   0.0002  -0.0004   0.0008  -0.0003   0.0001  -0.0004  -0.0001   0.0000  -0.0005
   82  6  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   83  6  h y       0.0000   0.0001  -0.0001  -0.0002   0.0003   0.0000   0.0000   0.0000   0.0000   0.0041
   84  6  h z       0.0000  -0.0001   0.0001   0.0002  -0.0005   0.0000   0.0000   0.0000   0.0000  -0.0067
   85  7  h s       0.0000  -0.0002  -0.0001  -0.0004  -0.0006  -0.0001   0.0000   0.0000   0.0000   0.0445
   86  7  h s       0.0000  -0.0002  -0.0004   0.0008   0.0003   0.0001   0.0004  -0.0001   0.0000  -0.0005
   87  7  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   88  7  h y       0.0000   0.0001   0.0001   0.0002   0.0003   0.0000   0.0000   0.0000   0.0000  -0.0041
   89  7  h z       0.0000   0.0001   0.0001   0.0002   0.0005   0.0000   0.0000   0.0000   0.0000  -0.0067
   90  8  h s       0.0000  -0.0005   0.0005   0.0001  -0.0002  -0.0002   0.0000  -0.0001   0.0000   0.0464
   91  8  h s       0.0000   0.0005  -0.0006   0.0003  -0.0002   0.0007   0.0002   0.0002   0.0000   0.0007
   92  8  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   93  8  h y       0.0000  -0.0004   0.0004   0.0001  -0.0002   0.0000  -0.0001  -0.0001   0.0000   0.0077
   94  8  h z       0.0000   0.0000   0.0000   0.0000   0.0000   0.0003   0.0000   0.0000   0.0000   0.0018
   95  9  h s       0.0000   0.0005   0.0005   0.0001   0.0002  -0.0002   0.0000  -0.0001   0.0000   0.0464
   96  9  h s       0.0000  -0.0005  -0.0006   0.0003   0.0002   0.0007  -0.0002   0.0002   0.0000   0.0007
   97  9  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   98  9  h y       0.0000  -0.0004  -0.0004  -0.0001  -0.0002   0.0000  -0.0001   0.0001   0.0000  -0.0077
   99  9  h z       0.0000   0.0000   0.0000   0.0000   0.0000   0.0003   0.0000   0.0000   0.0000   0.0018


                   -0.9825  -0.9817  -0.7658  -0.7473  -0.6935  -0.5743  -0.5480  -0.5222  -0.5176  -0.4704


                     11       12       13       14       15       16       17       18       19       20


    1  1  s s       0.0000   0.0002   0.0000   0.0000   0.0008   0.0000  -0.0006   0.0000   0.0000   0.0026
    2  1  s s       0.0000  -0.0024  -0.0011   0.0000   0.0041   0.0000  -0.0026   0.0000   0.0000   0.0133
    3  1  s s       0.0000   0.3483  -0.2308   0.0000  -0.1048   0.0000   0.0746   0.0000   0.0000  -0.1264
    4  1  s s       0.0000   0.2968  -0.2708   0.0000  -0.1639   0.0000   0.1328   0.0000   0.0000  -0.2935
    5  1  s x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0033   0.0000
    6  1  s y      -0.0063   0.0000   0.0000   0.0069   0.0000   0.0005   0.0000   0.0053   0.0000   0.0000
    7  1  s z       0.0000  -0.0045  -0.0009   0.0000  -0.0036   0.0000   0.0007   0.0000   0.0000  -0.0047
    8  1  s x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.2934   0.0000
    9  1  s y       0.1045   0.0000   0.0000  -0.1817   0.0000  -0.0702   0.0000  -0.3501   0.0000   0.0000
   10  1  s z       0.0000   0.0433   0.0333   0.0000   0.1208   0.0000  -0.0308   0.0000   0.0000   0.4547
   11  1  s x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.2220   0.0000
   12  1  s y       0.0392   0.0000   0.0000  -0.0718   0.0000  -0.0309   0.0000  -0.1934   0.0000   0.0000
   13  1  s z       0.0000   0.0108   0.0187   0.0000   0.0629   0.0000  -0.0244   0.0000   0.0000   0.3573
   14  1  s xx      0.0000  -0.0151  -0.0036   0.0000  -0.0100   0.0000   0.0083   0.0000   0.0000  -0.0402
   15  1  s yy      0.0000   0.0135   0.0089   0.0000  -0.0191   0.0000  -0.0251   0.0000   0.0000   0.0221
   16  1  s zz      0.0000   0.0016  -0.0053   0.0000   0.0291   0.0000   0.0167   0.0000   0.0000   0.0181
   17  1  s xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
   18  1  s xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0392   0.0000
   19  1  s yz      0.0415   0.0000   0.0000  -0.0453   0.0000  -0.0329   0.0000  -0.0733   0.0000   0.0000
   20  2  c s       0.0161  -0.0031  -0.0081  -0.0058   0.0023   0.0013   0.0016   0.0005   0.0000   0.0010
   21  2  c s      -0.2519   0.0390   0.1849   0.1061   0.0119   0.0597  -0.0067  -0.0213   0.0000   0.0389
   22  2  c s      -0.1968   0.0436   0.1672   0.1418  -0.0035   0.0946  -0.0170   0.0226   0.0000   0.0623
   23  2  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.2241   0.0000
   24  2  c y      -0.0098   0.0222  -0.1393  -0.0585   0.1737   0.2499   0.1204   0.1943   0.0000   0.1104
   25  2  c z      -0.0584  -0.1353   0.0607  -0.1882   0.1024   0.1374   0.1733  -0.1997   0.0000  -0.1786
   26  2  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1391   0.0000
   27  2  c y      -0.0332   0.0244  -0.0288   0.0147   0.0686   0.1193   0.0533   0.1092   0.0000   0.0532
   28  2  c z      -0.0208  -0.0313   0.0101  -0.0641   0.0313   0.0689   0.0849  -0.0899   0.0000  -0.0713
   29  2  c xx      0.0102  -0.0034  -0.0022  -0.0035  -0.0042  -0.0011   0.0014  -0.0041   0.0000  -0.0056
   30  2  c yy      0.0021   0.0050  -0.0001   0.0084   0.0081  -0.0040  -0.0170  -0.0115   0.0000   0.0123
   31  2  c zz     -0.0123  -0.0016   0.0023  -0.0049  -0.0039   0.0051   0.0155   0.0155   0.0000  -0.0066
   32  2  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0201   0.0000
   33  2  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0030   0.0000
   34  2  c yz     -0.0039  -0.0227   0.0086  -0.0065   0.0078   0.0019  -0.0110  -0.0243   0.0000  -0.0218
   35  3  c s      -0.0161  -0.0031  -0.0081   0.0058   0.0023  -0.0013   0.0016  -0.0005   0.0000   0.0010
   36  3  c s       0.2519   0.0390   0.1849  -0.1061   0.0119  -0.0597  -0.0067   0.0213   0.0000   0.0389
   37  3  c s       0.1968   0.0436   0.1672  -0.1418  -0.0035  -0.0946  -0.0170  -0.0226   0.0000   0.0623
   38  3  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.2241   0.0000
   39  3  c y      -0.0098  -0.0222   0.1393  -0.0585  -0.1737   0.2499  -0.1204   0.1943   0.0000  -0.1104
   40  3  c z       0.0584  -0.1353   0.0607   0.1882   0.1024  -0.1374   0.1733   0.1997   0.0000  -0.1786
   41  3  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1391   0.0000
   42  3  c y      -0.0332  -0.0244   0.0288   0.0147  -0.0686   0.1193  -0.0533   0.1092   0.0000  -0.0532
   43  3  c z       0.0208  -0.0313   0.0101   0.0641   0.0313  -0.0689   0.0849   0.0899   0.0000  -0.0713
   44  3  c xx     -0.0102  -0.0034  -0.0022   0.0035  -0.0042   0.0011   0.0014   0.0041   0.0000  -0.0056
   45  3  c yy     -0.0021   0.0050  -0.0001  -0.0084   0.0081   0.0040  -0.0170   0.0115   0.0000   0.0123
   46  3  c zz      0.0123  -0.0016   0.0023   0.0049  -0.0039  -0.0051   0.0155  -0.0155   0.0000  -0.0066
   47  3  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0201   0.0000
   48  3  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0030   0.0000
   49  3  c yz     -0.0039   0.0227  -0.0086  -0.0065  -0.0078   0.0019   0.0110  -0.0243   0.0000   0.0218
   50  4  c s       0.0111   0.0153   0.0024   0.0099   0.0044   0.0032  -0.0019  -0.0015   0.0000   0.0005
   51  4  c s      -0.1624  -0.2095  -0.0715  -0.1771  -0.0243   0.0147  -0.0169   0.0288   0.0000  -0.0503
   52  4  c s      -0.0838  -0.1532  -0.0560  -0.2083  -0.0482  -0.0356  -0.0337   0.0164   0.0000  -0.0680
   53  4  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.2139   0.0000
   54  4  c y       0.0943  -0.0640  -0.1596   0.1107   0.0860   0.0247  -0.3646  -0.0027   0.0000  -0.0532
   55  4  c z       0.0802  -0.0184  -0.1237  -0.0453  -0.2415  -0.2513  -0.0459   0.1519   0.0000   0.1411
   56  4  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1212   0.0000
   57  4  c y       0.0283  -0.0279  -0.0595  -0.0025   0.0238   0.0221  -0.1401  -0.0155   0.0000  -0.0249
   58  4  c z       0.0209   0.0106  -0.0312   0.0163  -0.0761  -0.0603  -0.0097   0.0770   0.0000   0.0768
   59  4  c xx      0.0040   0.0090   0.0028   0.0024  -0.0020   0.0011   0.0017   0.0017   0.0000  -0.0004
   60  4  c yy      0.0117  -0.0162  -0.0113   0.0054  -0.0024  -0.0110  -0.0227  -0.0099   0.0000  -0.0096
   61  4  c zz     -0.0157   0.0072   0.0085  -0.0078   0.0044   0.0099   0.0210   0.0082   0.0000   0.0100
   62  4  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0075   0.0000
   63  4  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0169   0.0000
   64  4  c yz     -0.0123  -0.0030   0.0077   0.0043  -0.0046   0.0215  -0.0030  -0.0292   0.0000  -0.0075
   65  5  c s      -0.0111   0.0153   0.0024  -0.0099   0.0044  -0.0032  -0.0019   0.0015   0.0000   0.0005
   66  5  c s       0.1624  -0.2095  -0.0715   0.1771  -0.0243  -0.0147  -0.0169  -0.0288   0.0000  -0.0503
   67  5  c s       0.0838  -0.1532  -0.0560   0.2083  -0.0482   0.0356  -0.0337  -0.0164   0.0000  -0.0680
   68  5  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.2139   0.0000
   69  5  c y       0.0943   0.0640   0.1596   0.1107  -0.0860   0.0247   0.3646  -0.0027   0.0000   0.0532
   70  5  c z      -0.0802  -0.0184  -0.1237   0.0453  -0.2415   0.2513  -0.0459  -0.1519   0.0000   0.1411
   71  5  c x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1212   0.0000
   72  5  c y       0.0283   0.0279   0.0595  -0.0025  -0.0238   0.0221   0.1401  -0.0155   0.0000   0.0249
   73  5  c z      -0.0209   0.0106  -0.0312  -0.0163  -0.0761   0.0603  -0.0097  -0.0770   0.0000   0.0768
   74  5  c xx     -0.0040   0.0090   0.0028  -0.0024  -0.0020  -0.0011   0.0017  -0.0017   0.0000  -0.0004
   75  5  c yy     -0.0117  -0.0162  -0.0113  -0.0054  -0.0024   0.0110  -0.0227   0.0099   0.0000  -0.0096
   76  5  c zz      0.0157   0.0072   0.0085   0.0078   0.0044  -0.0099   0.0210  -0.0082   0.0000   0.0100
   77  5  c xy      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0075   0.0000
   78  5  c xz      0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0169   0.0000
   79  5  c yz     -0.0123   0.0030  -0.0077   0.0043   0.0046   0.0215   0.0030  -0.0292   0.0000   0.0075
   80  6  h s      -0.0752  -0.0968  -0.0553  -0.1865  -0.2067  -0.1909   0.1425   0.1490   0.0000   0.1110
   81  6  h s      -0.0079  -0.0151  -0.0161  -0.0567  -0.0564  -0.0806   0.0595   0.0668   0.0000   0.0538
   82  6  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0079   0.0000
   83  6  h y      -0.0037  -0.0095  -0.0058  -0.0087  -0.0108  -0.0110  -0.0023   0.0058   0.0000   0.0024
   84  6  h z       0.0110   0.0101   0.0026   0.0159   0.0143   0.0059  -0.0124  -0.0050   0.0000  -0.0044
   85  7  h s       0.0752  -0.0968  -0.0553   0.1865  -0.2067   0.1909   0.1425  -0.1490   0.0000   0.1110
   86  7  h s       0.0079  -0.0151  -0.0161   0.0567  -0.0564   0.0806   0.0595  -0.0668   0.0000   0.0538
   87  7  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0079   0.0000
   88  7  h y      -0.0037   0.0095   0.0058  -0.0087   0.0108  -0.0110   0.0023   0.0058   0.0000  -0.0024
   89  7  h z      -0.0110   0.0101   0.0026  -0.0159   0.0143  -0.0059  -0.0124   0.0050   0.0000  -0.0044
   90  8  h s      -0.1168   0.0306   0.1993   0.1465  -0.1411  -0.2013  -0.1612  -0.1467   0.0000  -0.0313
   91  8  h s      -0.0207   0.0083   0.0445   0.0403  -0.0330  -0.0652  -0.0640  -0.0613   0.0000  -0.0229
   92  8  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0083   0.0000
   93  8  h y      -0.0146   0.0054   0.0189   0.0133  -0.0135  -0.0138  -0.0091  -0.0069   0.0000  -0.0010
   94  8  h z      -0.0049  -0.0028   0.0076   0.0012  -0.0018  -0.0023  -0.0005  -0.0081   0.0000  -0.0071
   95  9  h s       0.1168   0.0306   0.1993  -0.1465  -0.1411   0.2013  -0.1612   0.1467   0.0000  -0.0313
   96  9  h s       0.0207   0.0083   0.0445  -0.0403  -0.0330   0.0652  -0.0640   0.0613   0.0000  -0.0229
   97  9  h x       0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0083   0.0000
   98  9  h y      -0.0146  -0.0054  -0.0189   0.0133   0.0135  -0.0138   0.0091  -0.0069   0.0000   0.0010
   99  9  h z       0.0049  -0.0028   0.0076  -0.0012  -0.0018   0.0023  -0.0005   0.0081   0.0000  -0.0071


                   -0.3434  -0.3257   0.1247   0.1922   0.1928   0.2202   0.2316


                     21       22       23       24       25       26       27


    1  1  s s       0.0000   0.0000   0.0000   0.0018   0.0000   0.0000   0.0000
    2  1  s s       0.0000   0.0000   0.0000   0.0118   0.0000   0.0000   0.0000
    3  1  s s       0.0000   0.0000   0.0000   0.0002   0.0000   0.0000   0.0000
    4  1  s s       0.0000   0.0000   0.0000  -0.1348   0.0000   0.0000   0.0000
    5  1  s x       0.0018   0.0000  -0.0021   0.0000   0.0000   0.0000   0.0000
    6  1  s y       0.0000   0.0000   0.0000   0.0000  -0.0213   0.0000   0.0060
    7  1  s z       0.0000   0.0000   0.0000   0.0052   0.0000   0.0000   0.0000
    8  1  s x      -0.4260   0.0000   0.2151   0.0000   0.0000   0.0000   0.0000
    9  1  s y       0.0000   0.0000   0.0000   0.0000   0.1944   0.0000  -0.0936
   10  1  s z       0.0000   0.0000   0.0000   0.0210   0.0000   0.0000   0.0000
   11  1  s x      -0.4465   0.0000   0.4835   0.0000   0.0000   0.0000   0.0000
   12  1  s y       0.0000   0.0000   0.0000   0.0000   1.0441   0.0000  -0.3790
   13  1  s z       0.0000   0.0000   0.0000  -0.1914   0.0000   0.0000   0.0000
   14  1  s xx      0.0000   0.0000   0.0000   0.0098   0.0000   0.0000   0.0000
   15  1  s yy      0.0000   0.0000   0.0000  -0.0388   0.0000   0.0000   0.0000
   16  1  s zz      0.0000   0.0000   0.0000   0.0290   0.0000   0.0000   0.0000
   17  1  s xy      0.0000   0.0601   0.0000   0.0000   0.0000   0.1103   0.0000
   18  1  s xz     -0.0080   0.0000  -0.0727   0.0000   0.0000   0.0000   0.0000
   19  1  s yz      0.0000   0.0000   0.0000   0.0000  -0.1367   0.0000   0.0737
   20  2  c s       0.0000   0.0000   0.0000   0.0171  -0.0298   0.0000  -0.0096
   21  2  c s       0.0000   0.0000   0.0000  -0.0536   0.1059   0.0000  -0.0249
   22  2  c s       0.0000   0.0000   0.0000  -0.5930   1.2362   0.0000   0.4880
   23  2  c x       0.0358  -0.3400  -0.3111   0.0000   0.0000  -0.1761   0.0000
   24  2  c y       0.0000   0.0000   0.0000   0.0943   0.0356   0.0000  -0.1750
   25  2  c z       0.0000   0.0000   0.0000   0.0340  -0.1691   0.0000   0.0325
   26  2  c x       0.0222  -0.2989  -0.5559   0.0000   0.0000  -0.5109   0.0000
   27  2  c y       0.0000   0.0000   0.0000   0.4201  -0.2032   0.0000  -0.5811
   28  2  c z       0.0000   0.0000   0.0000   0.2110  -0.4106   0.0000  -0.0526
   29  2  c xx      0.0000   0.0000   0.0000   0.0018  -0.0055   0.0000  -0.0059
   30  2  c yy      0.0000   0.0000   0.0000   0.0069   0.0228   0.0000   0.0020
   31  2  c zz      0.0000   0.0000   0.0000  -0.0087  -0.0173   0.0000   0.0039
   32  2  c xy     -0.0046  -0.0131   0.0059   0.0000   0.0000  -0.0004   0.0000
   33  2  c xz      0.0315  -0.0093   0.0060   0.0000   0.0000   0.0402   0.0000
   34  2  c yz      0.0000   0.0000   0.0000   0.0005   0.0040   0.0000   0.0062
   35  3  c s       0.0000   0.0000   0.0000   0.0171   0.0298   0.0000   0.0096
   36  3  c s       0.0000   0.0000   0.0000  -0.0536  -0.1059   0.0000   0.0249
   37  3  c s       0.0000   0.0000   0.0000  -0.5930  -1.2362   0.0000  -0.4880
   38  3  c x       0.0358   0.3400  -0.3111   0.0000   0.0000   0.1761   0.0000
   39  3  c y       0.0000   0.0000   0.0000  -0.0943   0.0356   0.0000  -0.1750
   40  3  c z       0.0000   0.0000   0.0000   0.0340   0.1691   0.0000  -0.0325
   41  3  c x       0.0222   0.2989  -0.5559   0.0000   0.0000   0.5109   0.0000
   42  3  c y       0.0000   0.0000   0.0000  -0.4201  -0.2032   0.0000  -0.5811
   43  3  c z       0.0000   0.0000   0.0000   0.2110   0.4106   0.0000   0.0526
   44  3  c xx      0.0000   0.0000   0.0000   0.0018   0.0055   0.0000   0.0059
   45  3  c yy      0.0000   0.0000   0.0000   0.0069  -0.0228   0.0000  -0.0020
   46  3  c zz      0.0000   0.0000   0.0000  -0.0087   0.0173   0.0000  -0.0039
   47  3  c xy      0.0046  -0.0131  -0.0059   0.0000   0.0000  -0.0004   0.0000
   48  3  c xz      0.0315   0.0093   0.0060   0.0000   0.0000  -0.0402   0.0000
   49  3  c yz      0.0000   0.0000   0.0000  -0.0005   0.0040   0.0000   0.0062
   50  4  c s       0.0000   0.0000   0.0000   0.0265  -0.0026   0.0000  -0.0162
   51  4  c s       0.0000   0.0000   0.0000  -0.0317  -0.0334   0.0000   0.0545
   52  4  c s       0.0000   0.0000   0.0000  -0.8974   0.1176   0.0000   0.7264
   53  4  c x       0.2580  -0.2139   0.1833   0.0000   0.0000   0.3234   0.0000
   54  4  c y       0.0000   0.0000   0.0000   0.0706   0.0550   0.0000  -0.0844
   55  4  c z       0.0000   0.0000   0.0000  -0.1068   0.0608   0.0000   0.0809
   56  4  c x       0.2062  -0.1740   0.3279   0.0000   0.0000   0.8116   0.0000
   57  4  c y       0.0000   0.0000   0.0000   0.2520   0.2268   0.0000  -0.3816
   58  4  c z       0.0000   0.0000   0.0000  -0.3054   0.0920   0.0000   0.7047
   59  4  c xx      0.0000   0.0000   0.0000   0.0052   0.0003   0.0000  -0.0035
   60  4  c yy      0.0000   0.0000   0.0000  -0.0023  -0.0084   0.0000   0.0058
   61  4  c zz      0.0000   0.0000   0.0000  -0.0029   0.0081   0.0000  -0.0022
   62  4  c xy      0.0144   0.0210   0.0246   0.0000   0.0000  -0.0181   0.0000
   63  4  c xz     -0.0060   0.0227   0.0246   0.0000   0.0000   0.0060   0.0000
   64  4  c yz      0.0000   0.0000   0.0000  -0.0046  -0.0107   0.0000  -0.0040
   65  5  c s       0.0000   0.0000   0.0000   0.0265   0.0026   0.0000   0.0162
   66  5  c s       0.0000   0.0000   0.0000  -0.0317   0.0334   0.0000  -0.0545
   67  5  c s       0.0000   0.0000   0.0000  -0.8974  -0.1176   0.0000  -0.7264
   68  5  c x       0.2580   0.2139   0.1833   0.0000   0.0000  -0.3234   0.0000
   69  5  c y       0.0000   0.0000   0.0000  -0.0706   0.0550   0.0000  -0.0844
   70  5  c z       0.0000   0.0000   0.0000  -0.1068  -0.0608   0.0000  -0.0809
   71  5  c x       0.2062   0.1740   0.3279   0.0000   0.0000  -0.8116   0.0000
   72  5  c y       0.0000   0.0000   0.0000  -0.2520   0.2268   0.0000  -0.3816
   73  5  c z       0.0000   0.0000   0.0000  -0.3054  -0.0920   0.0000  -0.7047
   74  5  c xx      0.0000   0.0000   0.0000   0.0052  -0.0003   0.0000   0.0035
   75  5  c yy      0.0000   0.0000   0.0000  -0.0023   0.0084   0.0000  -0.0058
   76  5  c zz      0.0000   0.0000   0.0000  -0.0029  -0.0081   0.0000   0.0022
   77  5  c xy     -0.0144   0.0210  -0.0246   0.0000   0.0000  -0.0181   0.0000
   78  5  c xz     -0.0060  -0.0227   0.0246   0.0000   0.0000  -0.0060   0.0000
   79  5  c yz      0.0000   0.0000   0.0000   0.0046  -0.0107   0.0000  -0.0040
   80  6  h s       0.0000   0.0000   0.0000   0.0244   0.0518   0.0000  -0.0264
   81  6  h s       0.0000   0.0000   0.0000   1.0396   0.1424   0.0000  -1.3693
   82  6  h x       0.0099  -0.0083   0.0101   0.0000   0.0000   0.0201   0.0000
   83  6  h y       0.0000   0.0000   0.0000   0.0065   0.0018   0.0000  -0.0116
   84  6  h z       0.0000   0.0000   0.0000  -0.0118   0.0038   0.0000   0.0118
   85  7  h s       0.0000   0.0000   0.0000   0.0244  -0.0518   0.0000   0.0264
   86  7  h s       0.0000   0.0000   0.0000   1.0396  -0.1424   0.0000   1.3693
   87  7  h x       0.0099   0.0083   0.0101   0.0000   0.0000  -0.0201   0.0000
   88  7  h y       0.0000   0.0000   0.0000  -0.0065   0.0018   0.0000  -0.0116
   89  7  h z       0.0000   0.0000   0.0000  -0.0118  -0.0038   0.0000  -0.0118
   90  8  h s       0.0000   0.0000   0.0000   0.0392   0.0141   0.0000   0.0009
   91  8  h s       0.0000   0.0000   0.0000   0.9993  -0.8930   0.0000  -0.9932
   92  8  h x       0.0014  -0.0130  -0.0171   0.0000   0.0000  -0.0112   0.0000
   93  8  h y       0.0000   0.0000   0.0000   0.0083  -0.0160   0.0000  -0.0144
   94  8  h z       0.0000   0.0000   0.0000   0.0029  -0.0047   0.0000  -0.0045
   95  9  h s       0.0000   0.0000   0.0000   0.0392  -0.0141   0.0000  -0.0009
   96  9  h s       0.0000   0.0000   0.0000   0.9993   0.8930   0.0000   0.9932
   97  9  h x       0.0014   0.0130  -0.0171   0.0000   0.0000   0.0112   0.0000
   98  9  h y       0.0000   0.0000   0.0000  -0.0083  -0.0160   0.0000  -0.0144
   99  9  h z       0.0000   0.0000   0.0000   0.0029   0.0047   0.0000   0.0045


 end of closed shell scf at      15.26 seconds

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



 ================================================================================

                                        *********************
                                        wavefunction analysis
                                        *********************

 commence analysis at     15.26 seconds

                 dipole moments


           nuclear      electronic           total

 x       0.0000000       0.0000000       0.0000000
 y       0.0000000       0.0000000       0.0000000
 z       0.0000000       0.2955524       0.2955524

 total dipole moment =        0.2955524 (a.u.)
                              0.7511702 (debye)


 ================================================================================

          ---------------------------------------
          mulliken and lowdin population analyses               all electrons
          ---------------------------------------

          ----- total gross population in aos ------

              1  1  s s         2.00008     1.99582
              2  1  s s         2.01238     1.76483
              3  1  s s         0.90052     0.77968
              4  1  s s         0.86541     0.56023
              5  1  s x         1.99981     1.98632
              6  1  s y         2.00033     1.98154
              7  1  s z         2.00001     1.98166
              8  1  s x         0.88474     0.86727
              9  1  s y         0.63093     0.57494
             10  1  s z         0.81170     0.77390
             11  1  s x         0.82527     0.79964
             12  1  s y         0.27539     0.36879
             13  1  s z         0.51768     0.58932
             14       rr        0.00000     0.44664
             15     xx-yy       0.01740     0.02188
             16     zz-rr       0.01417     0.01625
             17  1  s xy        0.02669     0.03542
             18  1  s xz        0.01112     0.01138
             19  1  s yz        0.06987     0.07726
             20  2  c s         2.00395     1.87745
             21  2  c s         0.66648     0.51786
             22  2  c s         0.51832     0.32823
             23  2  c x         0.57132     0.52651
             24  2  c y         0.69170     0.61683
             25  2  c z         0.70455     0.63650
             26  2  c x         0.49436     0.51496
             27  2  c y         0.23182     0.37613
             28  2  c z         0.19836     0.35124
             29       rr        0.00000     0.29113
             30     xx-yy       0.00781     0.02244
             31     zz-rr       0.01516     0.04248
             32  2  c xy        0.00646     0.01088
             33  2  c xz        0.01741     0.03734
             34  2  c yz        0.02811     0.07105
             35  3  c s         2.00395     1.87745
             36  3  c s         0.66648     0.51786
             37  3  c s         0.51832     0.32823
             38  3  c x         0.57132     0.52651
             39  3  c y         0.69170     0.61683
             40  3  c z         0.70455     0.63650
             41  3  c x         0.49436     0.51496
             42  3  c y         0.23182     0.37613
             43  3  c z         0.19836     0.35124
             44       rr        0.00000     0.29113
             45     xx-yy       0.00781     0.02244
             46     zz-rr       0.01516     0.04248
             47  3  c xy        0.00646     0.01088
             48  3  c xz        0.01741     0.03734
             49  3  c yz        0.02811     0.07105
             50  4  c s         2.00423     1.86732
             51  4  c s         0.65899     0.50499
             52  4  c s         0.45281     0.30266
             53  4  c x         0.55213     0.49851
             54  4  c y         0.72483     0.64361
             55  4  c z         0.72920     0.64856
             56  4  c x         0.44830     0.47350
             57  4  c y         0.19250     0.33042
             58  4  c z         0.16317     0.35268
             59       rr        0.00000     0.27863
             60     xx-yy       0.01072     0.02590
             61     zz-rr       0.01982     0.05704
             62  4  c xy        0.01212     0.02813
             63  4  c xz        0.01138     0.02139
             64  4  c yz        0.02742     0.07299
             65  5  c s         2.00423     1.86732
             66  5  c s         0.65899     0.50499
             67  5  c s         0.45281     0.30266
             68  5  c x         0.55213     0.49851
             69  5  c y         0.72483     0.64361
             70  5  c z         0.72920     0.64856
             71  5  c x         0.44830     0.47350
             72  5  c y         0.19250     0.33042
             73  5  c z         0.16317     0.35268
             74       rr        0.00000     0.27863
             75     xx-yy       0.01072     0.02590
             76     zz-rr       0.01982     0.05704
             77  5  c xy        0.01212     0.02813
             78  5  c xz        0.01138     0.02139
             79  5  c yz        0.02742     0.07299
             80  6  h s         0.75244     0.59718
             81  6  h s         0.18202     0.25436
             82  6  h x         0.00617     0.01838
             83  6  h y         0.00965     0.02377
             84  6  h z         0.01677     0.03398
             85  7  h s         0.75244     0.59718
             86  7  h s         0.18202     0.25436
             87  7  h x         0.00617     0.01838
             88  7  h y         0.00965     0.02377
             89  7  h z         0.01677     0.03398
             90  8  h s         0.74590     0.59457
             91  8  h s         0.15824     0.25276
             92  8  h x         0.00653     0.02038
             93  8  h y         0.02209     0.04516
             94  8  h z         0.00500     0.01569
             95  9  h s         0.74590     0.59457
             96  9  h s         0.15824     0.25276
             97  9  h x         0.00653     0.02038
             98  9  h y         0.02209     0.04516
             99  9  h z         0.00500     0.01569

          ----- condensed to atoms -----


          ----- total gross population on atoms ----

              1  s           16.0    15.86349    15.63278
              2  c            6.0     6.15581     6.22103
              3  c            6.0     6.15581     6.22103
              4  c            6.0     6.00762     6.10635
              5  c            6.0     6.00762     6.10635
              6  h            1.0     0.96706     0.92766
              7  h            1.0     0.96706     0.92766
              8  h            1.0     0.93777     0.92856
              9  h            1.0     0.93777     0.92856


 end of wavefunction analysis at    15.30 seconds.

 ================================================================================


 ========================================================================================================

                                                       formatted punchfile

 ========================================================================================================

 punchfile vectors restored from section   1 of dumpfile starting at block     1 of ed3 
 to be written to punchfile with index   1
 warning, vectors written to punchfile have unexpected length          99
          94
 ========================================================================================================

 ************************************************************
 ************************************************************
 *                                                          *
 *     job  option  complete at     15.31          seconds  *
 *                                                          *
 ************************************************************
 ************************************************************




 end of  G A M E S S   program at     15.31 seconds



 *summary of dumpfile on ed3  at block       1
 *
 *current length=     493 blocks
 *
 *maximum length= 9999999 blocks
 *
 *section type   block  length
 *      1    3     407      83
 *    213   13     278       1
 *    244   44     264      13
 *    253   53     283       6
 *    303  103     277       1
 *    408  101       7      26
 *    420  100     189      75
 *    421   25     374       2
 *    467  167     376      31
 *    471  171     370       4
 *    490   51     350       9
 *    491    1      73     116
 *    492    2     289      61
 *    493   15       6       1
 *    494   16     493       1
 *    496   18      33      40
 *    497   19     359      11
 *    499   99     490       3
 *    501   21       2       4
 *    504   23     279       4

 *summary of vector sections
 *
 *section    type      created:           title:
 *      1    rhf      10:10:27 on Aug 17  thiophene

 file positions
 lfn   block  length
 ===================

 ed3      408     408
 ed7      163     163
 **** unit =  4 no. of 4K broadcasts =     1454 amount transferred =     5816.0 Kbytes (     150.4 triangles)
 **** unit =  8 no. of 4K broadcasts =     3613 amount transferred =    14452.0 Kbytes (     373.7 triangles)


 ******************************************************************************
 gamess timing analysis
 task                         cpu (seconds)   percent  wall (seconds)   percent
 ******************************************************************************
 input                                 0.02      0.13            0.06      0.32
 vector generation                     0.40      2.62            0.53      2.86
 2e-integral evaluation               14.52     94.96           15.19     82.76
 scf                                   0.30      1.96            2.41     13.14
 wave-function analysis                0.04      0.26            0.11      0.59
 other                                 0.01      0.07            0.06      0.32
 ******************************************************************************
 Total                                15.29                     18.35
 ******************************************************************************

 matrix operations (seconds)
 ===========================
 diagonalisation (jacobi)      0.00
 orthogonalisation (orfog)     0.00
 fock-build (dbuild)           0.00
 DIIS (mult2 etc)              0.56
 q*hq (mult2)                  0.13
 ===========================


 Timing analysis for node   0
 ============================
                                                             CPU                 Aggr.    WALL  eff.
 entire                              1    15.47 (    15.31 u+     0.16 s)       61.87    18.46  84
    scf                              1    14.95 (    14.82 u+     0.13 s)       59.80    17.60  85
       orfog                         3     0.02 (     0.02 u+     0.00 s)        0.07     0.03  76
       rdmat                        13     0.02 (     0.02 u+     0.00 s)        0.05     0.01 239
       diis                         12     0.22 (     0.14 u+     0.08 s)        0.75     0.56  39
       test 1                        1     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0
       test 2                        1     0.00 (     0.00 u+     0.00 s)        0.00     0.04   0
       test 3                       12     0.02 (     0.02 u+     0.00 s)        0.05     0.02  88
       test 4                       12     0.03 (     0.03 u+     0.00 s)        0.16     0.07  41
       test 5                       11     0.02 (     0.00 u+     0.02 s)        0.08     0.04  45
       test 6                       11     0.03 (     0.02 u+     0.01 s)        0.06     0.28  11
       denscf                        1     0.35 (     0.35 u+     0.00 s)        1.86     1.03  34
          Fock build                 1     0.34 (     0.34 u+     0.00 s)        1.82     0.94  36
             rdmat                   1     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0
             ints                    1     0.34 (     0.34 u+     0.00 s)        1.82     0.94  36
             other                   0     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0
          diag Overlap               1     0.00 (     0.00 u+     0.00 s)        0.02     0.01   0
          simil                      1     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0
          diag                       1     0.01 (     0.01 u+     0.00 s)        0.01     0.00 359
          back                       1     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0
          make dens                  1     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0
          tdown                      2     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0
          other                      0     0.00 (     0.00 u+     0.00 s)        0.01     0.07   0
       other                         0    14.24 (    14.22 u+     0.02 s)       56.72    15.51  92
    other                            0     0.52 (     0.49 u+     0.03 s)        2.07     0.86  60
 dhstar comp                        13    14.53 (    14.52 u+     0.01 s)       58.31    15.19  96
 diag                               13     0.02 (     0.02 u+     0.00 s)        0.06     0.02 124
 dhstar gop                         13     0.00 (     0.00 u+     0.00 s)        0.08     0.64   0
 dgop                               45     0.00 (     0.00 u+     0.00 s)        0.08     0.70   0
 bcast                            5088     0.11 (     0.06 u+     0.05 s)        0.37     0.71  15
 nxtval                            492     0.02 (     0.02 u+     0.00 s)        0.05     0.62   3
 mult2                              57     0.12 (     0.12 u+     0.00 s)        0.46     0.13  94
 find (node0)                     5067     0.00 (     0.00 u+     0.00 s)        0.04     0.01   0
 get (node0)                      5067     0.17 (     0.07 u+     0.10 s)        0.50     0.75  23
 put (node0)                      2986     0.06 (     0.04 u+     0.02 s)        0.07     0.75   8
 open (node0)                        4     0.00 (     0.00 u+     0.00 s)        0.00     0.00   0

                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:   25       25        0        4        0        0        0        0     
number of processes/call 0.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total:             0.00e+00 8.00e+04 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 420000 bytes

 Memory high water mark
 ======================

 heap memory high water mark =       216987 words
 GA   memory high water mark =       205821 words overall






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