1
                    ****************************************************
                    *                                                  *
                    *      CAMBRIDGE ANALYTIC DERIVATIVES PACKAGE      *
                    *             ISSUE 5.2 DECEMBER 1993             *
                    *                                                  *
                    ****************************************************
 Last step         .00 total used         .00 remaining     99999.00
       CADPAC-DFT
 Version of December 1993

          Maximum free core (MAXQ) =   1000000


 SF6 SCF CALCULATION. Minimum basis

 Point group OH       Order of principal axis   0
          Basis SSTO3G   located successfully
          Basis S*       located successfully
          Basis FSTO3G   located successfully

 Geometry, (in atomic units)
 ---------------------------

    Atom     Nuclear               Coordinates
             Charge       X              Y              Z
 ----------------------------------------------------------------
    S1         16.0     .00000000      .00000000      .00000000
    F1          9.0     .00000000      .00000000    -2.94840000
    F1          9.0    2.94840000      .00000000      .00000000
    F1          9.0   -2.94840000      .00000000      .00000000
    F1          9.0     .00000000     2.94840000      .00000000
    F1          9.0     .00000000    -2.94840000      .00000000
    F1          9.0     .00000000      .00000000     2.94840000
 ----------------------------------------------------------------

 Basis Set
 ---------

 Atom     Shell   Type  Primitive  Exponents      Contraction coefficients

 S1
             1     S        1      533.125736       .1543290
             1     S        2       97.109518       .5353281
             1     S        3       26.281625       .4446345
             2     L        4       33.329752      -.0999672       .1559163
             2     L        5        7.745118       .3995128       .6076837
             2     L        6        2.518953       .7001155       .3919574
             3     L        7        2.029194      -.2196204       .0105876
             3     L        8         .566140       .2255954       .5951670
             3     L        9         .221583       .9003984       .4620010
             4     D       10         .650000      1.0000000

 F1
            15     S       11      166.679134       .1543290
            15     S       12       30.360812       .5353281
            15     S       13        8.216821       .4446345
            16     L       14        6.464803      -.0999672       .1559163
            16     L       15        1.502281       .3995128       .6076837
            16     L       16         .488588       .7001155       .3919574

 BOND LENGTHS IN BOHR (ANGSTROM)
  1--2   2.9484000   1--3   2.9484000   1--4   2.9484000   1--5   2.9484000
       ( 1.5602262)       ( 1.5602262)       ( 1.5602262)       ( 1.5602262)
  1--6   2.9484000   1--7   2.9484000
       ( 1.5602262)       ( 1.5602262)

 BOND ANGLES
  2--1--3   90.0000  2--1--4   90.0000  2--1--5   90.0000  2--1--6   90.0000
  2--1--7  180.0000  3--1--4  180.0000  3--1--5   90.0000  3--1--6   90.0000
  3--1--7   90.0000  4--1--5   90.0000  4--1--6   90.0000  4--1--7   90.0000
  5--1--6  180.0000  5--1--7   90.0000  6--1--7   90.0000



 Time limit =  98999.010
 Restart option (IREST) =    -1

 Number of Basis Functions                   =   45
 Number of Electrons                         =   70
 Charge on molecule                          =    0
 Multiplicity                                =    1
 Number of doubly occupied orbitals          =   35
 Number of singly occupied alpha orbitals    =    0
 Number of singly occupied beta orbitals     =    0
 Number of Atoms                             =    7

 RUN TYPE = ENERGY
 SCF TYPE = CLOSED
 Initial Guess = DEFAULT
 Last step        7.64 total used        7.70 remaining     98991.31

 One-electron integrals finished
 Last step         .40 total used        8.10 remaining     98990.91
 Integral algorithm - Rys polynomial
 Number of integrals       18696
 Number of records            55
 Last step        2.82 total used       10.92 remaining     98988.09
 Generating Sorted Supermatrix Elements
 Last step        1.63 total used       12.55 remaining     98986.46
 Initial guess orbitals from 1-electron hamiltonian

 CLOSED-SHELL SCF CALCULATION
 ----------------------------
 Last step         .25 total used       12.80 remaining     98986.21
 Nuclear repulsion energy=        567.361210261
 Level shifting suppressed by DIIS
 DIIS method used: DIISE =10000.000000 MINVEC=    1
 No lock option
 Maximum number of iterations =     50
 Convergence on density       =1.0E- 5

 Cycle      Total energy         E Conv.         D Conv.      Shif

    1    -936.109332950 -1503.470543211      .441261715      .500
    2    -976.031150546   -39.921817596      .160027094      .000
             Diis used : length of error vector  .239169D+01
    3    -979.929100900    -3.897950354      .064095736      .000
             Diis used : length of error vector  .244756D+00
    4    -981.499801081    -1.570700180      .007782917      .000
             Diis used : length of error vector  .423961D-01
    5    -981.522981646     -.023180565      .002376936      .000
             Diis used : length of error vector  .786252D-02
    6    -981.524270940     -.001289294      .000457963      .000
             Diis used : length of error vector  .713283D-03
    7    -981.524315613     -.000044672      .000054968      .000
             Diis used : length of error vector  .576717D-04
    8    -981.524316060     -.000000448      .000003274      .000
             Diis used : length of error vector  .559566D-05
    9    -981.524316062     -.000000002      .000000320      .000
 Density Converged

 Final SCF energy   -981.524316062
 Eigenvalues

     1       -91.373752906
     2       -25.986302968
     3       -25.985783441
     4       -25.985783441
     5       -25.985783441
     6       -25.985731166
     7       -25.985731166
     8        -9.145950752
     9        -6.786116363
    10        -6.786116363
    11        -6.786116363
    12        -1.701593800
    13        -1.566717674
    14        -1.566717674
    15        -1.566717674
    16        -1.510063433
    17        -1.510063433
    18         -.924120774
    19         -.752133508
    20         -.752133508
    21         -.752133508
    22         -.619464736
    23         -.619464736
    24         -.619464736
    25         -.526386061
    26         -.526386061
    27         -.526386061
    28         -.523560961
    29         -.523560961
    30         -.493460642
    31         -.493460642
    32         -.493460642
    33         -.491917343
    34         -.491917343
    35         -.491917343
    36          .430919963
    37          .584103341
    38          .584103341
    39          .584103341
    40          .946821011
    41          .946821011
    42          .946821011
    43         1.455532639
    44         1.455532639
    45         2.082984606

 Eigenvectors


               -91.373753   -25.986303   -25.985783   -25.985783   -25.985783
                   1            2            3            4            5
   1   S s        .994098     -.000708      .000000      .000000      .000000
   2   S s        .017530      .002852      .000000      .000000      .000000
   3   S x        .000000      .000000     -.000094     -.000034      .001122
   4   S y        .000000      .000000     -.000528     -.000992     -.000074
   5   S z        .000000      .000000      .000991     -.000532      .000067
   6   S s       -.009145     -.029026      .000000      .000000      .000000
   7   S x        .000000      .000000      .000510      .000184     -.006078
   8   S y        .000000      .000000      .002859      .005376      .000403
   9   S z        .000000      .000000     -.005367      .002881     -.000363
  10   S xx       .002557      .008632      .000000      .000000      .000000
  11   S yy       .002557      .008632      .000000      .000000      .000000
  12   S zz       .002557      .008632      .000000      .000000      .000000
  13   S xy       .000000      .000000      .000000      .000000      .000000
  14   S xz       .000000      .000000      .000000      .000000      .000000
  15   S yz       .000000      .000000      .000000      .000000      .000000
  16   F s       -.000092      .405953     -.618609      .332074     -.041869
  17   F s        .000889      .010816     -.013999      .007515     -.000948
  18   F x        .000000      .000000     -.000019     -.000007      .000231
  19   F y        .000000      .000000     -.000109     -.000204     -.000015
  20   F z        .000386      .001556     -.001826      .000980     -.000124
  21   F s       -.000092      .405953     -.058818     -.021240      .700566
  22   F s        .000889      .010816     -.001331     -.000481      .015854
  23   F x       -.000386     -.001556      .000174      .000063     -.002068
  24   F y        .000000      .000000     -.000109     -.000204     -.000015
  25   F z        .000000      .000000      .000204     -.000109      .000014
  26   F s       -.000092      .405953      .058818      .021240     -.700566
  27   F s        .000889      .010816      .001331      .000481     -.015854
  28   F x        .000386      .001556      .000174      .000063     -.002068
  29   F y        .000000      .000000     -.000109     -.000204     -.000015
  30   F z        .000000      .000000      .000204     -.000109      .000014
  31   F s       -.000092      .405953     -.329494     -.619660     -.046451
  32   F s        .000889      .010816     -.007457     -.014023     -.001051
  33   F x        .000000      .000000     -.000019     -.000007      .000231
  34   F y       -.000386     -.001556      .000973      .001829      .000137
  35   F z        .000000      .000000      .000204     -.000109      .000014
  36   F s       -.000092      .405953      .329494      .619660      .046451
  37   F s        .000889      .010816      .007457      .014023      .001051
  38   F x        .000000      .000000     -.000019     -.000007      .000231
  39   F y        .000386      .001556      .000973      .001829      .000137
  40   F z        .000000      .000000      .000204     -.000109      .000014
  41   F s       -.000092      .405953      .618609     -.332074      .041869
  42   F s        .000889      .010816      .013999     -.007515      .000948
  43   F x        .000000      .000000     -.000019     -.000007      .000231
  44   F y        .000000      .000000     -.000109     -.000204     -.000015
  45   F z       -.000386     -.001556     -.001826      .000980     -.000124


               -25.985731   -25.985731    -9.145951    -6.786116    -6.786116
                   6            7            8            9           10
   1   S s        .000000      .000000     -.366438      .000000      .000000
   2   S s        .000000      .000000     1.043394      .000000      .000000
   3   S x        .000000      .000000      .000000      .000071     -.461740
   4   S y        .000000      .000000      .000000     -.000243      .869133
   5   S z        .000000      .000000      .000000      .984172      .000248
   6   S s        .000000      .000000      .091694      .000000      .000000
   7   S x        .000000      .000000      .000000      .000004     -.027524
   8   S y        .000000      .000000      .000000     -.000015      .051808
   9   S z        .000000      .000000      .000000      .058666      .000015
  10   S xx       .002271     -.003934     -.014192      .000000      .000000
  11   S yy       .002271      .003934     -.014192      .000000      .000000
  12   S zz      -.004542      .000000     -.014192      .000000      .000000
  13   S xy       .000000      .000000      .000000      .000000      .000000
  14   S xz       .000000      .000000      .000000      .000000      .000000
  15   S yz       .000000      .000000      .000000      .000000      .000000
  16   F s        .574301      .000000      .001119     -.001045      .000000
  17   F s        .012614      .000000     -.009972      .011152      .000003
  18   F x        .000000      .000000      .000000      .000000      .001415
  19   F y        .000000      .000000      .000000      .000001     -.002664
  20   F z        .001778      .000000     -.004609      .005293      .000001
  21   F s       -.287150      .497359      .001119      .000000     -.000490
  22   F s       -.006307      .010924     -.009972     -.000001      .005232
  23   F x        .000889     -.001540      .004609      .000000     -.002483
  24   F y        .000000      .000000      .000000      .000001     -.002664
  25   F z        .000000      .000000      .000000     -.003016     -.000001
  26   F s       -.287150      .497359      .001119      .000000      .000490
  27   F s       -.006307      .010924     -.009972      .000001     -.005232
  28   F x       -.000889      .001540     -.004609      .000000     -.002483
  29   F y        .000000      .000000      .000000      .000001     -.002664
  30   F z        .000000      .000000      .000000     -.003016     -.000001
  31   F s       -.287150     -.497359      .001119      .000000      .000923
  32   F s       -.006307     -.010924     -.009972      .000003     -.009848
  33   F x        .000000      .000000      .000000      .000000      .001415
  34   F y        .000889      .001540      .004609     -.000001      .004674
  35   F z        .000000      .000000      .000000     -.003016     -.000001
  36   F s       -.287150     -.497359      .001119      .000000     -.000923
  37   F s       -.006307     -.010924     -.009972     -.000003      .009848
  38   F x        .000000      .000000      .000000      .000000      .001415
  39   F y       -.000889     -.001540     -.004609     -.000001      .004674
  40   F z        .000000      .000000      .000000     -.003016     -.000001
  41   F s        .574301      .000000      .001119      .001045      .000000
  42   F s        .012614      .000000     -.009972     -.011152     -.000003
  43   F x        .000000      .000000      .000000      .000000      .001415
  44   F y        .000000      .000000      .000000      .000001     -.002664
  45   F z       -.001778      .000000      .004609      .005293      .000001


                -6.786116    -1.701594    -1.566718    -1.566718    -1.566718
                  11           12           13           14           15
   1   S s        .000000      .042981      .000000      .000000      .000000
   2   S s        .000000     -.144335      .000000      .000000      .000000
   3   S x        .869133      .000000     -.079382      .023800     -.009979
   4   S y        .461740      .000000     -.022507     -.079637     -.010902
   5   S z        .000052      .000000     -.012629     -.007678      .082153
   6   S s        .000000      .264264      .000000      .000000      .000000
   7   S x        .051808      .000000      .183094     -.054895      .023016
   8   S y        .027524      .000000      .051911      .183683      .025146
   9   S z        .000003      .000000      .029128      .017709     -.189485
  10   S xx       .000000      .045253      .000000      .000000      .000000
  11   S yy       .000000      .045253      .000000      .000000      .000000
  12   S zz       .000000      .045253      .000000      .000000      .000000
  13   S xy       .000000      .000000      .000000      .000000      .000000
  14   S xz       .000000      .000000      .000000      .000000      .000000
  15   S yz       .000000      .000000      .000000      .000000      .000000
  16   F s        .000000     -.085686      .026145      .015895     -.170080
  17   F s        .000001      .310736     -.098197     -.059699      .638787
  18   F x       -.002664      .000000      .015975     -.004790      .002008
  19   F y       -.001415      .000000      .004529      .016027      .002194
  20   F z        .000000      .056055     -.010814     -.006574      .070346
  21   F s        .000923     -.085686     -.164344      .049274     -.020659
  22   F s       -.009848      .310736      .617242     -.185062      .077590
  23   F x        .004674     -.056055     -.067973      .020380     -.008544
  24   F y       -.001415      .000000      .004529      .016027      .002194
  25   F z        .000000      .000000      .002541      .001545     -.016533
  26   F s       -.000923     -.085686      .164344     -.049274      .020659
  27   F s        .009848      .310736     -.617242      .185062     -.077590
  28   F x        .004674      .056055     -.067973      .020380     -.008544
  29   F y       -.001415      .000000      .004529      .016027      .002194
  30   F z        .000000      .000000      .002541      .001545     -.016533
  31   F s        .000490     -.085686     -.046595     -.164872     -.022571
  32   F s       -.005232      .310736      .175001      .619228      .084773
  33   F x       -.002664      .000000      .015975     -.004790      .002008
  34   F y        .002483     -.056055     -.019272     -.068192     -.009335
  35   F z        .000000      .000000      .002541      .001545     -.016533
  36   F s       -.000490     -.085686      .046595      .164872      .022571
  37   F s        .005232      .310736     -.175001     -.619228     -.084773
  38   F x       -.002664      .000000      .015975     -.004790      .002008
  39   F y        .002483      .056055     -.019272     -.068192     -.009335
  40   F z        .000000      .000000      .002541      .001545     -.016533
  41   F s        .000000     -.085686     -.026145     -.015895      .170080
  42   F s       -.000001      .310736      .098197      .059699     -.638787
  43   F x       -.002664      .000000      .015975     -.004790      .002008
  44   F y       -.001415      .000000      .004529      .016027      .002194
  45   F z        .000000     -.056055     -.010814     -.006574      .070346


                -1.510063    -1.510063     -.924121     -.752134     -.752134
                  16           17           18           19           20
   1   S s        .000000      .000000      .061672      .000000      .000000
   2   S s        .000000      .000000     -.203536      .000000      .000000
   3   S x        .000000      .000000      .000000     -.033934     -.165239
   4   S y        .000000      .000000      .000000     -.028631     -.029775
   5   S z        .000000      .000000      .000000     -.166506      .038796
   6   S s        .000000      .000000      .476379      .000000      .000000
   7   S x        .000000      .000000      .000000      .103287      .502948
   8   S y        .000000      .000000      .000000      .087146      .090629
   9   S z        .000000      .000000      .000000      .506805     -.118084
  10   S xx       .074066     -.031471      .088290      .000000      .000000
  11   S yy      -.064288     -.048407      .088290      .000000      .000000
  12   S zz      -.009778      .079878      .088290      .000000      .000000
  13   S xy       .000000      .000000      .000000      .000000      .000000
  14   S xz       .000000      .000000      .000000      .000000      .000000
  15   S yz       .000000      .000000      .000000      .000000      .000000
  16   F s        .018231     -.148932      .064436     -.065106      .015170
  17   F s       -.070389      .575007     -.292459      .317379     -.073948
  18   F x        .000000      .000000      .000000      .041354      .201372
  19   F y        .000000      .000000      .000000      .034892      .036286
  20   F z       -.005311      .043386      .194839     -.363954      .084800
  21   F s       -.138094      .058677      .064436      .013269      .064611
  22   F s        .533165     -.226545     -.292459     -.064682     -.314964
  23   F x       -.040229      .017094     -.194839     -.074174     -.361184
  24   F y        .000000      .000000      .000000      .034892      .036286
  25   F z        .000000      .000000      .000000      .202917     -.047279
  26   F s       -.138094      .058677      .064436     -.013269     -.064611
  27   F s        .533165     -.226545     -.292459      .064682      .314964
  28   F x        .040229     -.017094      .194839     -.074174     -.361184
  29   F y        .000000      .000000      .000000      .034892      .036286
  30   F z        .000000      .000000      .000000      .202917     -.047279
  31   F s        .119863      .090255      .064436      .011195      .011643
  32   F s       -.462776     -.348462     -.292459     -.054574     -.056755
  33   F x        .000000      .000000      .000000      .041354      .201372
  34   F y        .034918      .026293     -.194839     -.062582     -.065084
  35   F z        .000000      .000000      .000000      .202917     -.047279
  36   F s        .119863      .090255      .064436     -.011195     -.011643
  37   F s       -.462776     -.348462     -.292459      .054574      .056755
  38   F x        .000000      .000000      .000000      .041354      .201372
  39   F y       -.034918     -.026293      .194839     -.062582     -.065084
  40   F z        .000000      .000000      .000000      .202917     -.047279
  41   F s        .018231     -.148932      .064436      .065106     -.015170
  42   F s       -.070389      .575007     -.292459     -.317379      .073948
  43   F x        .000000      .000000      .000000      .041354      .201372
  44   F y        .000000      .000000      .000000      .034892      .036286
  45   F z        .005311     -.043386     -.194839     -.363954      .084800


                 -.752134     -.619465     -.619465     -.619465     -.526386
                  21           22           23           24           25
   1   S s        .000000      .000000      .000000      .000000      .000000
   2   S s        .000000      .000000      .000000      .000000      .000000
   3   S x       -.035216      .000000      .000000      .000000      .000000
   4   S y        .167300      .000000      .000000      .000000      .000000
   5   S z       -.021591      .000000      .000000      .000000      .000000
   6   S s        .000000      .000000      .000000      .000000      .000000
   7   S x        .107189      .000000      .000000      .000000      .000000
   8   S y       -.509221      .000000      .000000      .000000      .000000
   9   S z        .065716      .000000      .000000      .000000      .000000
  10   S xx       .000000      .000000      .000000      .000000      .000000
  11   S yy       .000000      .000000      .000000      .000000      .000000
  12   S zz       .000000      .000000      .000000      .000000      .000000
  13   S xy       .000000      .155802     -.061187      .005193      .000000
  14   S xz       .000000      .006771      .003042     -.167303      .000000
  15   S yz       .000000      .061033      .155859      .005304      .000000
  16   F s       -.008442      .000000      .000000      .000000      .000000
  17   F s        .041154      .000000      .000000      .000000      .000000
  18   F x        .042917     -.019021     -.008544      .469965      .013801
  19   F y       -.203884     -.171445     -.437820     -.014899      .378378
  20   F z       -.047193      .000000      .000000      .000000      .000000
  21   F s        .013770      .000000      .000000      .000000      .000000
  22   F s       -.067125      .000000      .000000      .000000      .000000
  23   F x       -.076976      .000000      .000000      .000000      .000000
  24   F y       -.203884      .437660     -.171879      .014588     -.378378
  25   F z        .026312      .019021      .008544     -.469965     -.328651
  26   F s       -.013770      .000000      .000000      .000000      .000000
  27   F s        .067125      .000000      .000000      .000000      .000000
  28   F x       -.076976      .000000      .000000      .000000      .000000
  29   F y       -.203884     -.437660      .171879     -.014588     -.378378
  30   F z        .026312     -.019021     -.008544      .469965     -.328651
  31   F s       -.065417      .000000      .000000      .000000      .000000
  32   F s        .318892      .000000      .000000      .000000      .000000
  33   F x        .042917      .437660     -.171879      .014588     -.013801
  34   F y        .365689      .000000      .000000      .000000      .000000
  35   F z        .026312      .171445      .437820      .014899      .328651
  36   F s        .065417      .000000      .000000      .000000      .000000
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 DIAGONAL ELEMENTS OF FOCK MATRIX IN A.O. BASIS
   -91.354  -19.203   -6.770   -6.770   -6.770   -1.989   -1.292   -1.292
    -1.292    -.645    -.645    -.645     .745     .745     .745  -25.976
    -3.133    -.537    -.537    -.477  -25.976   -3.133    -.477    -.537
     -.537  -25.976   -3.133    -.477    -.537    -.537  -25.976   -3.133
     -.537    -.477    -.537  -25.976   -3.133    -.537    -.477    -.537
   -25.976   -3.133    -.537    -.537    -.477
 Last step        2.79 total used       15.59 remaining     98983.42


 -------------------------------------------------------------------------------
                              ALL FINISHED
                       CADPAC (with DFT) December 1993
 -------------------------------------------------------------------------------
 Last step         .01 total used       15.60 remaining     98983.41


 Summary of DUMPFILE on ED3
 Current length=   102 blocks
 Section  Position       Length
                    Blocks     Words
        1       7      25      12480
        2      32       7       3259
        3      39      27      13751
        4       5       2        807
        5      81       3       1035
        6      84       3       1035
        7      87       3       1035
        8      90       9       2025
        9      99       1         45
       13      66       1         27
       44       2       3       1502
       53      67       3       1261
       54      72       8       3971
      103      70       1        100
      196      71       1         90
      256     100       3          0
      273      80       1         50

        POSITIONED
 DDNAME   AT BLOCK
 ED2            41
 ED3             7
 ED7            17
 Peak Filespace Usage        1.168 Mbytes
 Peak Sortfile Size           .256 Mbytes