Distributed Data Interface kickoff program.
 Initiating 1 compute processes on 1 nodes to run the following command:
 E:\WinGAMESS/gamess.06.exe input 

          ******************************************************
          *         GAMESS VERSION = 22 FEB 2006 (R2)          *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          ******************* WINDOWS VERSION ******************

     SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
     AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
     CONTRIBUTIONS TO THE CODE:
     IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
     PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
     MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
     HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
     LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.

     ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
          NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI
     UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH
     UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
          OLIVIER QUINET, BENOIT CHAMPAGNE
     UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
     INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
 EXECUTION OF GAMESS BEGUN Tue Jun 27 12:49:27 2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL runtyp=energy ecp=read scftyp=MCSCF mplevl=2 inttyp=hondo $END         
 INPUT CARD> $SYSTEM TIMLIM=60000 MEMORY=20000000 $END                                      
 INPUT CARD> $guess guess=moread norb=84 $end                                               
 INPUT CARD> $drt group=C1 fors=.true. nmcc=20 ndoc=4 nval=6 $end                           
 INPUT CARD> $mrmp mrpt=mcqdpt rdvecs=.t. $end                                              
 INPUT CARD> $mcqdpt kstate(1)=1,1 NMOFZC=4 NMODOC=16 NMOACT=10                             
 INPUT CARD> edshft=0.02 thrgen=1d-12 $end                                                  
 INPUT CARD> $DATA                                                                          
 INPUT CARD>120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP  
 INPUT CARD> C1                                                                             
 INPUT CARD> SI         14.0  -0.1882958564   0.5454345205  -0.8238116167                   
 INPUT CARD> S   2                                                                          
 INPUT CARD>  1        1.222000000        -0.5707339000                                     
 INPUT CARD>  2       0.2595000000          1.282382600                                     
 INPUT CARD> S   1                                                                          
 INPUT CARD>  1       0.9310000000E-01      1.000000000                                     
 INPUT CARD> P   2                                                                          
 INPUT CARD>  1        2.580000000        -0.7772500000E-01                                 
 INPUT CARD>  2       0.2984000000          1.019787000                                     
 INPUT CARD> P   1                                                                          
 INPUT CARD>  1       0.8850000000E-01      1.000000000                                     
 INPUT CARD>                                                                                
 INPUT CARD> SI         14.0  -2.3991895208   0.5048273110  -0.1689985285                   
 INPUT CARD> S   2                                                                          
 INPUT CARD>  1        1.222000000        -0.5707339000                                     
 INPUT CARD>  2       0.2595000000          1.282382600                                     
 INPUT CARD> S   1                                                                          
 INPUT CARD>  1       0.9310000000E-01      1.000000000                                     
 INPUT CARD> P   2                                                                          
 INPUT CARD>  1        2.580000000        -0.7772500000E-01                                 
 INPUT CARD>  2       0.2984000000          1.019787000                                     
 INPUT CARD> P   1                                                                          
 INPUT CARD>  1       0.8850000000E-01      1.000000000                                     
 INPUT CARD>                                                                                
 INPUT CARD> SI         14.0   1.4584708557   1.6762858793   0.5435191844                   
 INPUT CARD> S   2                                                                          
 INPUT CARD>  1        1.222000000        -0.5707339000                                     
 INPUT CARD>  2       0.2595000000          1.282382600                                     
 INPUT CARD> S   1                                                                          
 INPUT CARD>  1       0.9310000000E-01      1.000000000                                     
 INPUT CARD> P   2                                                                          
 INPUT CARD>  1        2.580000000        -0.7772500000E-01                                 
 INPUT CARD>  2       0.2984000000          1.019787000                                     
 INPUT CARD> P   1                                                                          
 INPUT CARD>  1       0.8850000000E-01      1.000000000                                     
 INPUT CARD>                                                                                
 INPUT CARD> C           6.0  -3.7078662029   1.4933945525   0.7906903894                   
 INPUT CARD> S   7                                                                          
 INPUT CARD>  1        4233.000000         0.1220000000E-02                                 
 INPUT CARD>  2        634.9000000         0.9342000000E-02                                 

 ..... DONE SETTING UP THE RUN .....
   20000000 WORDS OF MEMORY AVAILABLE


     RUN TITLE
     ---------
 120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP  

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     0
 *** WARNING! ATOM   8 SHELL   33 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM   9 SHELL   35 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  10 SHELL   37 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  11 SHELL   39 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  12 SHELL   41 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  13 SHELL   43 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  14 SHELL   45 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  15 SHELL   47 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  16 SHELL   49 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  17 SHELL   51 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  18 SHELL   53 TYPE S HAS NORMALIZATION   0.99999653
 *** WARNING! ATOM  19 SHELL   55 TYPE S HAS NORMALIZATION   0.99999653

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 SI         14.0    -0.3558275732        1.0307217880       -1.5567782211
 SI         14.0    -4.5338107869        0.9539852889       -0.3193609112
 SI         14.0     2.7561102784        3.1677209890        1.0271023276
 C           6.0    -7.0068511226        2.8221064958        1.4941881771
 C           6.0    -6.0402774426       -2.2393187748       -1.0243929919
 C           6.0     1.7405242682        6.5578726897        2.1219017350
 C           6.0     5.6922110371        3.5576413805       -1.0436481145
 H           1.0    -6.7122768632        2.2814237070        3.4582736197
 H           1.0    -6.7747559740        4.8536044310        1.4035644389
 H           1.0    -8.9264666054        2.3386521667        0.9729269934
 H           1.0    -8.0332267580       -2.0984486480       -1.4865104825
 H           1.0    -5.0775891546       -3.2214431184       -2.5360519174
 H           1.0    -5.8761698251       -3.3966568181        0.6665016106
 H           1.0     5.9420826385        1.9573010363       -2.3010397160
 H           1.0     5.4675540055        5.2519806167       -2.1753223478
 H           1.0     7.4138850768        3.7517520172        0.0544212963
 H           1.0     2.8662800171        7.2503664712        3.6897198615
 H           1.0     1.9349047658        7.7946952514        0.5023011928
 H           1.0    -0.2109405470        6.5654646431        2.7454576558

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    SI             SI             SI             C         

  1  SI              0.0000000      2.3061830 *    2.4207972 *    3.9865550    
  2  SI              2.3061830 *    0.0000000      4.0940860      1.9002375 *  
  3  SI              2.4207972 *    4.0940860      0.0000000      5.1754789    
  4  C               3.9865550      1.9002375 *    5.1754789      0.0000000    
  5  C               3.4817116      1.9053102 *    5.5707349      3.0350768    
  6  C               3.6844106      4.6353812      1.9603235 *    5.0443264    
  7  C               3.4792105      5.5971631      1.9124273 *    6.8639778    
  8  H               4.3353619      2.4121621 *    5.1942048      1.0892241 *  
  9  H               4.2525805      2.5487088 *    5.1256857      1.0830779 *  
 10  H               4.7792043      2.5313671 *    6.1977680      1.0832460 *  
 11  H               4.3873582      2.5337316 *    6.4910139      3.0924004    
 12  H               3.4021988      2.5181063 *    5.6719392      3.9772653    
 13  H               3.9251554      2.4651902 *    5.7419352      3.3733347    
 14  H               3.3915328      5.6668444      2.5207988 *    7.1551834    
 15  H               3.8201099      5.8436278      2.4793289 *    6.9999646    
 16  H               4.4390498      6.4964918      2.5368554 *    7.6848271    
 17  H               4.6311838      5.5621158      2.5799583 *    5.8427630    
 18  H               3.9329869      5.0010672      2.5022131 *    5.4396095    
 19  H               3.7104196      4.0842413      2.5543862 *    4.1587678    

                    C              C              C              H         

  1  SI              3.4817116      3.6844106      3.4792105      4.3353619    
  2  SI              1.9053102 *    4.6353812      5.5971631      2.4121621 *  
  3  SI              5.5707349      1.9603235 *    1.9124273 *    5.1942048    
  4  C               3.0350768      5.0443264      6.8639778      1.0892241 *  
  5  C               0.0000000      6.4340343      6.9250765      3.3876850    
  6  C               6.4340343      0.0000000      3.1144193      5.0625354    
  7  C               6.9250765      3.1144193      0.0000000      7.0156880    
  8  H               3.3876850      5.0625354      7.0156880      0.0000000    
  9  H               3.9862187      4.6111516      6.7580231      1.7424198 *  
 10  H               3.0526324      6.1006279      7.8357240      1.7616802 *  
 11  H               1.0851675 *    7.1679348      7.8592197      3.5647494    
 12  H               1.0814459 *    6.7730186      6.7803250      4.3920336    
 13  H               1.0877762 *    6.6773882      7.1998121      3.3773643    
 14  H               6.7523182      4.0433008      1.0850790 *    7.3593234    
 15  H               7.2917935      3.0884300      1.0847414 *    7.2732500    
 16  H               7.8144853      3.5235342      1.0854710 *    7.7284617    
 17  H               7.3249248      1.0851266 *    3.5112367      5.7115047    
 18  H               6.8306056      1.0832789 *    3.1064073      5.6477788    
 19  H               5.9333291      1.0841155 *    4.0388228      4.1373569    

                    H              H              H              H         

  1  SI              4.2525805      4.7792043      4.3873582      3.4021988    
  2  SI              2.5487088 *    2.5313671 *    2.5337316 *    2.5181063 *  
  3  SI              5.1256857      6.1977680      6.4910139      5.6719392    
  4  C               1.0830779 *    1.0832460 *    3.0924004      3.9772653    
  5  C               3.9862187      3.0526324      1.0851675 *    1.0814459 *  
  6  C               4.6111516      6.1006279      7.1679348      6.7730186    
  7  C               6.7580231      7.8357240      7.8592197      6.7803250    
  8  H               1.7424198 *    1.7616802 *    3.5647494      4.3920336    
  9  H               0.0000000      1.7662389 *    4.0393706      4.8386408    
 10  H               1.7662389 *    0.0000000      2.7258831 *    4.0315337    
 11  H               4.0393706      2.7258831 *    0.0000000      1.7629187 *  
 12  H               4.8386408      4.0315337      1.7629187 *    0.0000000    
 13  H               4.4089558      3.4413604      1.7529830 *    1.7490713 *  
 14  H               7.1748054      8.0591114      7.7125989      6.4444097    
 15  H               6.7527929      7.9480025      8.1427011      7.1611014    
 16  H               7.5646772      8.6928151      8.7788031      7.6935335    
 17  H               5.3945085      6.9112812      8.0774180      7.6962839    
 18  H               4.8879619      6.4368335      7.5059892      7.0949619    
 19  H               3.6591685      5.2109372      6.5703511      6.4238320    

                    H              H              H              H         

  1  SI              3.9251554      3.3915328      3.8201099      4.4390498    
  2  SI              2.4651902 *    5.6668444      5.8436278      6.4964918    
  3  SI              5.7419352      2.5207988 *    2.4793289 *    2.5368554 *  
  4  C               3.3733347      7.1551834      6.9999646      7.6848271    
  5  C               1.0877762 *    6.7523182      7.2917935      7.8144853    
  6  C               6.6773882      4.0433008      3.0884300      3.5235342    
  7  C               7.1998121      1.0850790 *    1.0847414 *    1.0854710 *  
  8  H               3.3773643      7.3593234      7.2732500      7.7284617    
  9  H               4.4089558      7.1748054      6.7527929      7.5646772    
 10  H               3.4413604      8.0591114      7.9480025      8.6928151    
 11  H               1.7529830 *    7.7125989      8.1427011      8.7788031    
 12  H               1.7490713 *    6.4444097      7.1611014      7.6935335    
 13  H               0.0000000      7.0430740      7.6968456      7.9921525    
 14  H               7.0430740      0.0000000      1.7627160 *    1.7498455 *  
 15  H               7.6968456      1.7627160 *    0.0000000      1.7559316 *  
 16  H               7.9921525      1.7498455 *    1.7559316 *    0.0000000    
 17  H               7.4636391      4.5326218      3.5560905      3.5943724    
 18  H               7.2225660      4.0297939      2.7042291 *    3.6110371    
 19  H               6.1635122      4.8661870      4.0365027      4.5304688    

                    H              H              H         

  1  SI              4.6311838      3.9329869      3.7104196    
  2  SI              5.5621158      5.0010672      4.0842413    
  3  SI              2.5799583 *    2.5022131 *    2.5543862 *  
  4  C               5.8427630      5.4396095      4.1587678    
  5  C               7.3249248      6.8306056      5.9333291    
  6  C               1.0851266 *    1.0832789 *    1.0841155 *  
  7  C               3.5112367      3.1064073      4.0388228    
  8  H               5.7115047      5.6477788      4.1373569    
  9  H               5.3945085      4.8879619      3.6591685    
 10  H               6.9112812      6.4368335      5.2109372    
 11  H               8.0774180      7.5059892      6.5703511    
 12  H               7.6962839      7.0949619      6.4238320    
 13  H               7.4636391      7.2225660      6.1635122    
 14  H               4.5326218      4.0297939      4.8661870    
 15  H               3.5560905      2.7042291 *    4.0365027    
 16  H               3.5943724      3.6110371      4.5304688    
 17  H               0.0000000      1.7806945 *    1.7414682 *  
 18  H               1.7806945 *    0.0000000      1.7668032 *  
 19  H               1.7414682 *    1.7668032 *    0.0000000    

  * ... LESS THAN  3.000


     ATOMIC BASIS SET
     ----------------
 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

  SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)

 SI        

      1   S       1             1.2220000   -0.570733903050
      1   S       2             0.2595000    1.282382606852

      2   S       3             0.0931000    1.000000000000

      3   P       4             2.5800000   -0.077724997470
      3   P       5             0.2984000    1.019786966807

      4   P       6             0.0885000    1.000000000000

 SI        

      5   S       7             1.2220000   -0.570733903050
      5   S       8             0.2595000    1.282382606852

      6   S       9             0.0931000    1.000000000000

      7   P      10             2.5800000   -0.077724997470
      7   P      11             0.2984000    1.019786966807

      8   P      12             0.0885000    1.000000000000

 SI        

      9   S      13             1.2220000   -0.570733903050
      9   S      14             0.2595000    1.282382606852

     10   S      15             0.0931000    1.000000000000

     11   P      16             2.5800000   -0.077724997470
     11   P      17             0.2984000    1.019786966807

     12   P      18             0.0885000    1.000000000000

 C         

     13   S      19          4233.0000000    0.001219999687
     13   S      20           634.9000000    0.009341997607
     13   S      21           146.1000000    0.045451988358
     13   S      22            42.5000000    0.154656960385
     13   S      23            14.1900000    0.358865908077
     13   S      24             5.1480000    0.438631887645
     13   S      25             1.9670000    0.145917962623

     14   S      26             5.1480000   -0.168366956056
     14   S      27             0.4962000    1.060090723318

     15   S      28             0.1533000    1.000000000000

     16   P      29            18.1600000    0.018538999809
     16   P      30             3.9860000    0.115435998814
     16   P      31             1.1430000    0.386187996031
     16   P      32             0.3594000    0.640113993421

     17   P      33             0.1146000    1.000000000000

 C         

     18   S      34          4233.0000000    0.001219999687
     18   S      35           634.9000000    0.009341997607
     18   S      36           146.1000000    0.045451988358
     18   S      37            42.5000000    0.154656960385
     18   S      38            14.1900000    0.358865908077
     18   S      39             5.1480000    0.438631887645
     18   S      40             1.9670000    0.145917962623

     19   S      41             5.1480000   -0.168366956056
     19   S      42             0.4962000    1.060090723318

     20   S      43             0.1533000    1.000000000000

     21   P      44            18.1600000    0.018538999809
     21   P      45             3.9860000    0.115435998814
     21   P      46             1.1430000    0.386187996031
     21   P      47             0.3594000    0.640113993421

     22   P      48             0.1146000    1.000000000000

 C         

     23   S      49          4233.0000000    0.001219999687
     23   S      50           634.9000000    0.009341997607
     23   S      51           146.1000000    0.045451988358
     23   S      52            42.5000000    0.154656960385
     23   S      53            14.1900000    0.358865908077
     23   S      54             5.1480000    0.438631887645
     23   S      55             1.9670000    0.145917962623

     24   S      56             5.1480000   -0.168366956056
     24   S      57             0.4962000    1.060090723318

     25   S      58             0.1533000    1.000000000000

     26   P      59            18.1600000    0.018538999809
     26   P      60             3.9860000    0.115435998814
     26   P      61             1.1430000    0.386187996031
     26   P      62             0.3594000    0.640113993421

     27   P      63             0.1146000    1.000000000000

 C         

     28   S      64          4233.0000000    0.001219999687
     28   S      65           634.9000000    0.009341997607
     28   S      66           146.1000000    0.045451988358
     28   S      67            42.5000000    0.154656960385
     28   S      68            14.1900000    0.358865908077
     28   S      69             5.1480000    0.438631887645
     28   S      70             1.9670000    0.145917962623

     29   S      71             5.1480000   -0.168366956056
     29   S      72             0.4962000    1.060090723318

     30   S      73             0.1533000    1.000000000000

     31   P      74            18.1600000    0.018538999809
     31   P      75             3.9860000    0.115435998814
     31   P      76             1.1430000    0.386187996031
     31   P      77             0.3594000    0.640113993421

     32   P      78             0.1146000    1.000000000000

 H         

     33   S      79            19.2384000    0.032827886137
     33   S      80             2.8987000    0.231203198077
     33   S      81             0.6535000    0.817223165482

     34   S      82             0.1776000    1.000000000000

 H         

     35   S      83            19.2384000    0.032827886137
     35   S      84             2.8987000    0.231203198077
     35   S      85             0.6535000    0.817223165482

     36   S      86             0.1776000    1.000000000000

 H         

     37   S      87            19.2384000    0.032827886137
     37   S      88             2.8987000    0.231203198077
     37   S      89             0.6535000    0.817223165482

     38   S      90             0.1776000    1.000000000000

 H         

     39   S      91            19.2384000    0.032827886137
     39   S      92             2.8987000    0.231203198077
     39   S      93             0.6535000    0.817223165482

     40   S      94             0.1776000    1.000000000000

 H         

     41   S      95            19.2384000    0.032827886137
     41   S      96             2.8987000    0.231203198077
     41   S      97             0.6535000    0.817223165482

     42   S      98             0.1776000    1.000000000000

 H         

     43   S      99            19.2384000    0.032827886137
     43   S     100             2.8987000    0.231203198077
     43   S     101             0.6535000    0.817223165482

     44   S     102             0.1776000    1.000000000000

 H         

     45   S     103            19.2384000    0.032827886137
     45   S     104             2.8987000    0.231203198077
     45   S     105             0.6535000    0.817223165482

     46   S     106             0.1776000    1.000000000000

 H         

     47   S     107            19.2384000    0.032827886137
     47   S     108             2.8987000    0.231203198077
     47   S     109             0.6535000    0.817223165482

     48   S     110             0.1776000    1.000000000000

 H         

     49   S     111            19.2384000    0.032827886137
     49   S     112             2.8987000    0.231203198077
     49   S     113             0.6535000    0.817223165482

     50   S     114             0.1776000    1.000000000000

 H         

     51   S     115            19.2384000    0.032827886137
     51   S     116             2.8987000    0.231203198077
     51   S     117             0.6535000    0.817223165482

     52   S     118             0.1776000    1.000000000000

 H         

     53   S     119            19.2384000    0.032827886137
     53   S     120             2.8987000    0.231203198077
     53   S     121             0.6535000    0.817223165482

     54   S     122             0.1776000    1.000000000000

 H         

     55   S     123            19.2384000    0.032827886137
     55   S     124             2.8987000    0.231203198077
     55   S     125             0.6535000    0.817223165482

     56   S     126             0.1776000    1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS             =   56
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   84
 NUMBER OF ELECTRONS                          =   78
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   39
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   39
 TOTAL NUMBER OF ATOMS                        =   19
 THE NUCLEAR REPULSION ENERGY IS      453.7148193584
 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS,
 OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW
 AFTER REMOVAL OF THE CORE CHARGES.

     $CONTRL OPTIONS
     ---------------
 SCFTYP=MCSCF        RUNTYP=ENERGY       EXETYP=RUN     
 MPLEVL=       2     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
 PP    =READ         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=      -1     NOSYM =       0     MAXIT =      50     UNITS =ANGS    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
 NPRINT=       7     IREST =       0     GEOM  =INPUT   
 NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
 INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

     $SYSTEM OPTIONS
     ---------------
  REPLICATED MEMORY=    20000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=    20000000 WORDS.
 TIMLIM=       60000.00 MINUTES, OR    41.67 DAYS.
 PARALL= F  BALTYP=  NXTVAL  KDIAG=    0  COREFL= F

          --------------
          ECP POTENTIALS
          --------------

 PARAMETERS FOR "SI-ECP  " ON ATOM    1 WITH ZCORE  10 AND LMAX  2 ARE
 FOR L= 2      COEFF    N           ZETA
    1      -10.00000    1      505.31377
    2      -84.92361    2      103.22210
    3      -30.32994    2       23.45692
    4      -12.10490    2        6.75057
    5       -1.89454    2        2.16031
 FOR L= 0      COEFF    N           ZETA
    1        3.00000    0      689.49107
    2       60.52068    1      114.17285
    3      201.30861    2       35.74243
    4       65.93997    2        9.45296
    5       19.03008    2        2.25436
 FOR L= 1      COEFF    N           ZETA
    1        5.00000    0       88.93794
    2        6.64138    1       76.77735
    3      247.59724    2       56.14810
    4      129.37154    2       21.18740
    5       47.46171    2        6.82773
    6       11.73766    2        2.10012

 PARAMETERS FOR "SI-ECP  " ON ATOM    2 ARE THE SAME AS ATOM   1

 PARAMETERS FOR "SI-ECP  " ON ATOM    3 ARE THE SAME AS ATOM   1

 THE ECP RUN REMOVES   30 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
 NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS =   48
 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS    =   24
 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS    =   24
 THE ADJUSTED NUCLEAR REPULSION ENERGY=      171.9211726550
          ECP ANGULAR INTS.........     0.00 SECONDS

          ----------------
          PROPERTIES INPUT
          ----------------

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0

     -------------------------------
     INTEGRAL TRANSFORMATION OPTIONS
     -------------------------------
     NWORD  =       0     CUTOFF = 1.0E-09
     MPTRAN =       0     DIRTRF =       F
     AOINTS =DUP     

          ----------------------
          MCSCF INPUT PARAMETERS
          ----------------------
 CONVERGER SELECTION: FOCAS = F  SOSCF = T  FULLNR = F  QUD = F  JACOBI = F
 SECULAR EQUATION METHOD CISTEP = ALDET   
 --- GENERAL INPUT OPTIONS:
 MAXIT =      60  MICIT =       5  ACURCY= 1.000E-06
 DAMP  =   0.000  CANONC=       T  ENGTOL= 1.000E-10
 EKT   =       F  NPUNCH=       2  NWORD =         0
 --- INPUT FOR SOSCF CONVERGER:
 FORS  =       T  NOFO  =       1

          ----------------------
          INTEGRAL INPUT OPTIONS
          ----------------------
 NOPK  =       1 NORDER=       0 SCHWRZ=       T

 ------------------------------------------
 MULTIREFERENCE PERTURBATION THEORY CONTROL
 ------------------------------------------
 MRPT=MCQDPT   READ CONVERGED MCSCF VECTORS= T


    ----------------------------
    MRMP/MCQDPT INPUT PARAMETERS
    ----------------------------
 # OF ELECTRONS                =        48
 SPIN MULTIPLICITY             =         1
 SPATIAL STATE SYMMETRY        =         1
 # OF STATES                   =         2 (DIMENSION OF EFFECTIVE HAMILTONIAN)
 # OF FROZEN CORE ORBITALS     =         4
 # OF DOUBLY OCCUPIED ORBITALS =        16
 # OF ACTIVE ORBITALS          =        10
 # OF EXTERNAL ORBITALS        =        54
 # OF FROZEN VIRTUAL ORBITALS  =         0

      IFORB      IROT    ISELCT    LENGTH    MAXCSF    MAXERI
          1         0         0      4096      2048      4096
     MAXROW       MDI    MXBASE    MXTRFR    NSOLUT     NSTCI     NSTOP
        200        50        50        80         2         2       100
     GENZRO    THRCON    THRENE    THRERI    THRGEN    THRWGT    REFWGT
  1.000E-12 1.000E-06-1.000E+00 1.000E-12 1.000E-12 1.000E-06       F
      NOSYM    PARAIO    DOORD0    DELSCR
          0         T         T         F

 INTRUDER STATE FREE TECHNIQUE WILL BE USED,
 WITH PARAMETERS:   0.020000 (SPIN-FREE) AND  0.000000 (SPIN-ORBIT) (A.U.)


 THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE
   1=  0.500000   2=  0.500000

     ------------------------------------------
     THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
     ------------------------------------------

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =   84

 ..... DONE SETTING UP THE RUN .....
 STEP CPU TIME =     0.64 TOTAL CPU TIME =        0.6 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.6 SECONDS, CPU UTILIZATION IS 100.00%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 TIME TO DO ORDINARY INTEGRALS=      0.03
 TIME TO DO      ECP INTEGRALS=      0.38
 TIME TO DO   DIPOLE INTEGRALS=      0.00
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.41 TOTAL CPU TIME =        1.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        1.0 SECONDS, CPU UTILIZATION IS 100.00%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =MOREAD            NORB  =      84          NORDER=       0
          MIX   =       F          PRTMO =       F          PUNMO =       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05
          SYMDEN=       F          PURIFY=       F

 INITIAL GUESS ORBITALS GENERATED BY MOREAD   ROUTINE.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
     0 ORBITALS ARE OCCUPIED (    4 CORE ORBITALS).
     1=A        2=A        3=A        4=A        5=A        6=A        7=A   
     8=A        9=A       10=A       11=A       12=A       13=A       14=A   
    15=A       16=A       17=A       18=A       19=A       20=A       21=A   
    22=A       23=A       24=A       25=A       26=A       27=A       28=A   
    29=A       30=A       31=A       32=A       33=A       34=A       35=A   
    36=A       37=A       38=A       39=A       40=A       41=A       42=A   
    43=A       44=A       45=A       46=A       47=A       48=A       49=A   
    50=A       51=A       52=A       53=A       54=A       55=A       56=A   
    57=A       58=A       59=A       60=A       61=A       62=A       63=A   
    64=A       65=A       66=A       67=A       68=A       69=A       70=A   
    71=A       72=A       73=A       74=A       75=A       76=A       77=A   
    78=A       79=A       80=A       81=A       82=A       83=A       84=A   
 ...... END OF INITIAL ORBITAL SELECTION ......
 STEP CPU TIME =     0.09 TOTAL CPU TIME =        1.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        1.1 SECONDS, CPU UTILIZATION IS 100.00%

                    ----------------------
                    AO INTEGRAL TECHNOLOGY
                    ----------------------
     S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
        KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
     S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
        KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
     S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
        ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
        SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
     S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
        MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).

          --------------------
          2 ELECTRON INTEGRALS
          --------------------

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING   15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   90952 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      3408 INTEGRALS, T=        0.00
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =    7
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =   34
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =  139
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC =  508
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC = 1013
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC = 3572
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC = 8261
 II,JST,KST,LST = 10  1  1  1 NREC =         1 INTLOC =10726
 II,JST,KST,LST = 11  1  1  1 NREC =         1 INTLOC =13651
 II,JST,KST,LST = 12  1  1  1 NREC =         2 INTLOC =10654
 II,JST,KST,LST = 13  1  1  1 NREC =         3 INTLOC =13567
 II,JST,KST,LST = 14  1  1  1 NREC =         4 INTLOC = 4605
 II,JST,KST,LST = 15  1  1  1 NREC =         4 INTLOC =12353
 II,JST,KST,LST = 16  1  1  1 NREC =         5 INTLOC = 6930
 II,JST,KST,LST = 17  1  1  1 NREC =         7 INTLOC =10131
 II,JST,KST,LST = 18  1  1  1 NREC =        10 INTLOC =12187
 II,JST,KST,LST = 19  1  1  1 NREC =        11 INTLOC =12343
 II,JST,KST,LST = 20  1  1  1 NREC =        13 INTLOC =  382
 II,JST,KST,LST = 21  1  1  1 NREC =        14 INTLOC = 7644
 II,JST,KST,LST = 22  1  1  1 NREC =        19 INTLOC = 6094
 II,JST,KST,LST = 23  1  1  1 NREC =        25 INTLOC =14781
 II,JST,KST,LST = 24  1  1  1 NREC =        27 INTLOC = 5389
 II,JST,KST,LST = 25  1  1  1 NREC =        29 INTLOC = 3895
 II,JST,KST,LST = 26  1  1  1 NREC =        31 INTLOC =12407
 II,JST,KST,LST = 27  1  1  1 NREC =        39 INTLOC = 3506
 II,JST,KST,LST = 28  1  1  1 NREC =        50 INTLOC = 3709
 II,JST,KST,LST = 29  1  1  1 NREC =        52 INTLOC = 5237
 II,JST,KST,LST = 30  1  1  1 NREC =        55 INTLOC = 1055
 II,JST,KST,LST = 31  1  1  1 NREC =        58 INTLOC =11366
 II,JST,KST,LST = 32  1  1  1 NREC =        68 INTLOC =14063
 II,JST,KST,LST = 33  1  1  1 NREC =        84 INTLOC = 7246
 II,JST,KST,LST = 34  1  1  1 NREC =        88 INTLOC =12566
 II,JST,KST,LST = 35  1  1  1 NREC =        94 INTLOC =12292
 II,JST,KST,LST = 36  1  1  1 NREC =        99 INTLOC =10074
 II,JST,KST,LST = 37  1  1  1 NREC =       106 INTLOC = 4877
 II,JST,KST,LST = 38  1  1  1 NREC =       111 INTLOC = 3377
 II,JST,KST,LST = 39  1  1  1 NREC =       117 INTLOC =10488
 II,JST,KST,LST = 40  1  1  1 NREC =       122 INTLOC =11269
 II,JST,KST,LST = 41  1  1  1 NREC =       129 INTLOC = 7268
 II,JST,KST,LST = 42  1  1  1 NREC =       135 INTLOC = 3336
 II,JST,KST,LST = 43  1  1  1 NREC =       143 INTLOC =  648
 II,JST,KST,LST = 44  1  1  1 NREC =       149 INTLOC = 7986
 II,JST,KST,LST = 45  1  1  1 NREC =       158 INTLOC =  746
 II,JST,KST,LST = 46  1  1  1 NREC =       163 INTLOC = 7087
 II,JST,KST,LST = 47  1  1  1 NREC =       171 INTLOC =  267
 II,JST,KST,LST = 48  1  1  1 NREC =       177 INTLOC = 1176
 II,JST,KST,LST = 49  1  1  1 NREC =       185 INTLOC = 2972
 II,JST,KST,LST = 50  1  1  1 NREC =       191 INTLOC = 4685
 II,JST,KST,LST = 51  1  1  1 NREC =       199 INTLOC = 2965
 II,JST,KST,LST = 52  1  1  1 NREC =       206 INTLOC = 2227
 II,JST,KST,LST = 53  1  1  1 NREC =       216 INTLOC = 4227
 II,JST,KST,LST = 54  1  1  1 NREC =       224 INTLOC =10871
 II,JST,KST,LST = 55  1  1  1 NREC =       236 INTLOC = 4918
 II,JST,KST,LST = 56  1  1  1 NREC =       246 INTLOC = 7966
 SCHWARZ INEQUALITY TEST SKIPPED    565764 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             3891183
        260 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     2.45 TOTAL CPU TIME =        3.6 (    0.1 MIN)
 TOTAL WALL CLOCK TIME=        3.6 SECONDS, CPU UTILIZATION IS  99.56%

          -----------------          ---------------------------
          MC-QDPT2 (MR-MP2)          PROGRAM WRITTEN BY H.NAKANO
          -----------------          ---------------------------
                                         PARALLELIZED BY H.UMEDA
                                     ---------------------------


    ----------------------------
    MRMP/MCQDPT INPUT PARAMETERS
    ----------------------------
 # OF ELECTRONS                =        48
 SPIN MULTIPLICITY             =         1
 SPATIAL STATE SYMMETRY        =         1
 # OF STATES                   =         2 (DIMENSION OF EFFECTIVE HAMILTONIAN)
 # OF FROZEN CORE ORBITALS     =         4
 # OF DOUBLY OCCUPIED ORBITALS =        16
 # OF ACTIVE ORBITALS          =        10
 # OF EXTERNAL ORBITALS        =        54
 # OF FROZEN VIRTUAL ORBITALS  =         0

      IFORB      IROT    ISELCT    LENGTH    MAXCSF    MAXERI
          1         0         0      4096      2048      4096
     MAXROW       MDI    MXBASE    MXTRFR    NSOLUT     NSTCI     NSTOP
        200        50        50        80         2         2       100
     GENZRO    THRCON    THRENE    THRERI    THRGEN    THRWGT    REFWGT
  1.000E-12 1.000E-06-1.000E+00 1.000E-12 1.000E-12 1.000E-06       F
      NOSYM    PARAIO    DOORD0    DELSCR
          0         T         T         F

 INTRUDER STATE FREE TECHNIQUE WILL BE USED,
 WITH PARAMETERS:   0.020000 (SPIN-FREE) AND  0.000000 (SPIN-ORBIT) (A.U.)


 THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE
   1=  0.500000   2=  0.500000
 ***** CPU TIME FOR MQREMO =          0.000 SEC.
 THE SYMMETRY OF EACH ORBITAL IS
    1= 1,A       2= 1,A       3= 1,A       4= 1,A       5= 1,A       6= 1,A   
    7= 1,A       8= 1,A       9= 1,A      10= 1,A      11= 1,A      12= 1,A   
   13= 1,A      14= 1,A      15= 1,A      16= 1,A      17= 1,A      18= 1,A   
   19= 1,A      20= 1,A      21= 1,A      22= 1,A      23= 1,A      24= 1,A   
   25= 1,A      26= 1,A      27= 1,A      28= 1,A      29= 1,A      30= 1,A   
   31= 1,A      32= 1,A      33= 1,A      34= 1,A      35= 1,A      36= 1,A   
   37= 1,A      38= 1,A      39= 1,A      40= 1,A      41= 1,A      42= 1,A   
   43= 1,A      44= 1,A      45= 1,A      46= 1,A      47= 1,A      48= 1,A   
   49= 1,A      50= 1,A      51= 1,A      52= 1,A      53= 1,A      54= 1,A   
   55= 1,A      56= 1,A      57= 1,A      58= 1,A      59= 1,A      60= 1,A   
   61= 1,A      62= 1,A      63= 1,A      64= 1,A      65= 1,A      66= 1,A   
   67= 1,A      68= 1,A      69= 1,A      70= 1,A      71= 1,A      72= 1,A   
   73= 1,A      74= 1,A      75= 1,A      76= 1,A      77= 1,A      78= 1,A   
   79= 1,A      80= 1,A      81= 1,A      82= 1,A      83= 1,A      84= 1,A   
 THE CORRELATED ORBITALS RUN FROM     5 TO    30
 THE     ACTIVE ORBITALS RUN FROM    21 TO    30

 THE RESULTS OF REARRANGING THE ORBITALS BY SYMMETRY TYPE ARE
 SYM.       1       2       3       4       5       6       7       8
 -----------------------------------------------------------------------
 FZC /  1-  4/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/
 DOC /  5- 20/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/
 ACT / 21- 30/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/
 EXT / 31- 84/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/  0-  0/
 -----------------------------------------------------------------------
 NUMBER OF SPACE ORBITAL PRODUCTS      =      6765
 MAXIMUM NUMBER OF SPIN FUNCTIONS      =        14
 TOTAL NUMBER OF CSFS (ALL SYMMETRIES) =     13860
 EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR CAS-CI...
 CAS-CI COUPLING CONSTANTS TOOK     1.3 SECONDS.
 EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR PT...
 PT COUPLING CONSTANTS TOOK     3.9 SECONDS.
 TOTAL NUMBER OF SYMMETRY ADAPTED CSFS =     13860
 CPU TIME TO SET UP SYMMETRY, GENERATE CSFS, AND COUPLING CONSTANTS=      5.36

 TRANSFORMING INTEGRALS OVER OCCUPIED, UNCANONICAL MCSCF ORBITALS.

 SORTING DUPLICATED AO INTEGRAL LIST
 AO INTEGRAL FILE  8 READ     1 TIMES, SORTING TIME=      1.28

 MAXIMUM MEMDDI THAT CAN BE USED IN THE INTEGRAL TRANSFORMATION IS     2 MWORDS
    THE MEMDDI THAT WILL BE USED IN THE INTEGRAL TRANSFORMATION IS     0 MWORDS
 SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O
 TIME FOR FIRST TWO INDEX TRANSFORM=      3.11
 NO. DISK READS FOR SUB.MQORD2 =         1
 TIME FOR  LAST TWO INDEX TRANSFORM=      0.47
 CPU TIME TO TRANSFORM INTEGRALS=      4.92

 SOLVING FOR CAS-CI STATE FUNCTIONS.

 ##########################
 ###   CAS-CI RESULTS   ###
 ##########################
 CAS-CI STATES CONVERGED, COUPLING COEFFICIENT FILE 51 WAS READ  20 TIMES.

 STATE #    1  ENERGY =    -169.633200773

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1   -0.104282  2222000000
        3   -0.190976  222+0-0000
       14    0.067723  2220020000
       17    0.093738  22200+00-0
       30    0.852267  22+20-0000
       33   -0.070992  22+20000-0
       46   -0.176874  22+-020000
       51   -0.177245  22+-0+00-0
       67    0.066839  22+-000020
      117    0.154623  22+00-0020
      150   -0.198764  22020+00-0
      159    0.063919  2202000020
      208    0.073296  220+0-0020
      584    0.050251  2++-0-0+-0
     8814   -0.064961  02+20-0002

 STATE #    2  ENERGY =    -169.629878543

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1   -0.845889  2222000000
        3   -0.174444  222+0-0000
        6   -0.064122  222+0000-0
       14    0.264789  2220020000
       17    0.059078  22200+00-0
       26    0.053644  2220000020
       30   -0.135046  22+20-0000
       33   -0.110366  22+20000-0
       46    0.227332  22+-020000
      147    0.093995  2202020000
      159    0.058182  2202000020
     8589    0.061343  0222000002
 CPU TIME TO GENERATE REFERENCE CI STATES =     52.91

 *** ONE PARTICLE DENSITY MATRIX OVER ACTIVE MO-S ***
                   1            2            3            4            5
     1  1.975171E+00
     2  2.064961E-09 1.957785E+00
     3  1.479715E-08-1.702975E-07 1.420789E+00
     4 -2.249396E-08-3.637873E-08 1.382969E-06 1.740582E+00
     5  1.271317E-07-8.596141E-08-4.967805E-07-2.598148E-07 1.196053E-02
     6  2.000181E-07 1.753212E-07-2.106431E-06 5.343917E-07-1.407681E-07
     7 -1.046685E-07-1.421596E-08-1.431132E-09-7.565989E-08 1.552800E-09
     8 -1.767449E-07 5.271899E-07-1.860297E-07-2.428215E-07-1.516292E-08
     9 -8.384671E-08-3.713157E-07-2.401677E-06-3.220767E-07 7.761148E-08
    10 -1.521078E-08 7.842961E-08-1.889516E-07-1.216295E-07-1.605411E-08
                   6            7            8            9           10
     6  6.843949E-01
     7 -7.523467E-08 1.721188E-02
     8  1.683382E-07 1.343100E-09 3.976597E-02
     9 -1.776390E-06-6.717020E-08-1.144637E-07 1.267817E-01
    10 -1.239964E-07 1.238495E-08-3.124478E-09-5.598603E-08 2.555939E-02

 OVERLAP OF THE CANONICAL ORBITALS WITH PREVIOUS MO INDEX:
    1 1.0000E+00    2 1.0000E+00    3 1.0000E+00    4 1.0000E+00    5 1.0000E+00
    6 1.0000E+00    7 1.0000E+00    8 1.0000E+00    9 1.0000E+00   10 1.0000E+00
   11 1.0000E+00   12 1.0000E+00   13 1.0000E+00   14 1.0000E+00   15 1.0000E+00
   16 1.0000E+00   17 1.0000E+00   18 1.0000E+00   19 1.0000E+00   20 1.0000E+00
   21 9.9210E-01   22 9.9465E-01   24 9.7882E-01   23 9.7097E-01   29 6.3410E-01
   25 9.9746E-01   27 5.5409E-01   28 7.7563E-01   26 9.9222E-01   30 7.4017E-01
   31 1.0000E+00   32 1.0000E+00   33 1.0000E+00   34 1.0000E+00   35 1.0000E+00
   36 1.0000E+00   37 1.0000E+00   38 1.0000E+00   39 1.0000E+00   40 1.0000E+00
   41 1.0000E+00   42 1.0000E+00   43 1.0000E+00   44 1.0000E+00   45 1.0000E+00
   46 1.0000E+00   47 1.0000E+00   48 1.0000E+00   49 1.0000E+00   50 1.0000E+00
   51 1.0000E+00   52 1.0000E+00   53 1.0000E+00   54 1.0000E+00   55 1.0000E+00
   56 1.0000E+00   57 1.0000E+00   58 1.0000E+00   59 1.0000E+00   60 1.0000E+00
   61 1.0000E+00   62 1.0000E+00   63 1.0000E+00   64 1.0000E+00   65 1.0000E+00
   66 1.0000E+00   67 1.0000E+00   68 1.0000E+00   69 1.0000E+00   70 1.0000E+00
   71 1.0000E+00   72 1.0000E+00   73 1.0000E+00   74 1.0000E+00   75 1.0000E+00
   76 1.0000E+00   77 1.0000E+00   78 1.0000E+00   79 1.0000E+00   80 1.0000E+00
   81 1.0000E+00   82 1.0000E+00   83 1.0000E+00   84 1.0000E+00
 CPU TIME TO CANONICALIZE THE ORBITALS =      0.83

 TRANSFORMING INTEGRALS OVER ALL CANONICAL MCSCF ORBITALS.


 MAXIMUM MEMDDI THAT CAN BE USED IN THE INTEGRAL TRANSFORMATION IS     8 MWORDS
    THE MEMDDI THAT WILL BE USED IN THE INTEGRAL TRANSFORMATION IS     0 MWORDS
 SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O
 TIME FOR FIRST TWO INDEX TRANSFORM=     12.14
 NO. DISK READS FOR SUB.MQORD2 =         1
 TIME FOR  LAST TWO INDEX TRANSFORM=      4.39
 CPU TIME TO TRANSFORM INTEGRALS=     16.58

 SOLVING FOR CAS-CI STATE FUNCTIONS IN CANONICAL ORBITAL BASIS

 ##########################
 ###   CAS-CI RESULTS   ###
 ##########################
 CAS-CI STATES CONVERGED, COUPLING COEFFICIENT FILE 51 WAS READ  20 TIMES.

 STATE #    1  ENERGY =    -169.633200773

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1    0.062473  2222000000
        3   -0.353587  222+0-0000
       14   -0.118402  2220020000
       17   -0.119158  22200+00-0
       30   -0.796114  22+20-0000
       33    0.055012  22+20000-0
       46   -0.132834  22+-020000
       51   -0.081702  22+-0+00-0
       52   -0.067868  22++0-00-0
      117   -0.133300  22+00-0020
      142   -0.053915  2202+-0000
      147    0.115067  2202020000
      150    0.226646  22020+00-0
      159   -0.068021  2202000020
      208    0.102536  220+0-0020

 STATE #    2  ENERGY =    -169.629878543

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1   -0.857091  2222000000
        3    0.087548  222+0-0000
        6    0.068218  222+0000-0
       14    0.193052  2220020000
       17    0.062122  22200+00-0
       26    0.056488  2220000020
       30   -0.081757  22+20-0000
       33   -0.136144  22+20000-0
       46   -0.262048  22+-020000
      147    0.170452  2202020000
      159    0.051735  2202000020
     8589    0.051493  0222000002
 CPU TIME TO GENERATE REFERENCE CI STATES =     52.87

 *** ONE PARTICLE DENSITY MATRIX OVER CANONICAL ORBITALS ***
                   1            2            3            4            5
     1  1.971989E+00
     2  3.119778E-03 1.956031E+00
     3  3.334800E-03 1.186710E-02 1.431178E+00
     4 -2.673460E-02 1.437748E-02 6.088972E-02 1.730255E+00
     5 -2.645792E-03 9.153770E-05-1.781328E-02 1.017407E-02 1.900122E-02
     6  1.604592E-02-2.534755E-02 3.941672E-02 3.139891E-02 1.316571E-03
     7 -2.745272E-05-9.416440E-04-7.726512E-03-6.220901E-03-2.652777E-03
     8  4.525933E-03-2.956458E-03-1.806689E-03 1.934496E-03-1.116520E-03
     9  2.627912E-03-5.450293E-03-1.574917E-02-3.449032E-02-3.004569E-03
    10  8.178903E-05-4.528066E-04 3.064597E-03-4.425035E-03 5.291439E-03
                   6            7            8            9           10
     6  6.872500E-01
     7  6.264272E-03 2.559218E-02
     8  5.440512E-03-1.121032E-02 3.095563E-02
     9  1.704067E-02-8.435395E-03-8.924711E-03 1.267189E-01
    10 -3.670859E-03 3.311719E-04 2.211523E-04-1.525927E-03 2.102912E-02

 *** ORBITAL ENERGIES OF THE CANONICAL ORBITALS ***
 DOUBLY OCCUPIED ORBITALS:
   -1.121668E+01  -1.120853E+01  -1.120516E+01  -1.120451E+01  -9.688890E-01
   -9.464299E-01  -9.368803E-01  -8.978398E-01  -6.693561E-01  -5.904452E-01
   -5.750234E-01  -5.720365E-01  -5.587042E-01  -5.571107E-01  -5.512627E-01
   -5.503228E-01  -5.482857E-01  -5.440029E-01  -4.834825E-01  -4.384042E-01
 ACTIVE ORBITALS:
   -5.292003E-01  -4.051024E-01  -1.797048E-01  -2.493702E-01   3.135470E-01
   -8.406163E-02   2.129508E-01   2.308796E-01   7.660491E-02   4.572745E-01
 VIRTUAL ORBITALS:
    2.135258E-01   2.251271E-01   2.810800E-01   2.894010E-01   2.936381E-01
    3.072286E-01   3.171988E-01   3.349982E-01   3.368801E-01   3.420301E-01
    3.728793E-01   3.762006E-01   3.944297E-01   4.090678E-01   4.104943E-01
    4.250584E-01   4.298674E-01   4.524294E-01   4.612793E-01   4.704664E-01
    4.849263E-01   5.065992E-01   5.110123E-01   5.163012E-01   5.278473E-01
    5.324933E-01   5.483117E-01   5.538904E-01   5.632131E-01   5.781988E-01
    5.870144E-01   6.356436E-01   6.615033E-01   7.020402E-01   7.322625E-01
    1.196394E+00   1.241547E+00   1.286693E+00   1.312264E+00   1.337217E+00
    1.359405E+00   1.383300E+00   1.397342E+00   1.400643E+00   1.413973E+00
    1.422403E+00   1.435994E+00   1.442888E+00   1.457243E+00   1.479079E+00
    1.495822E+00   6.784247E+00   9.342932E+00   1.134171E+01
 CPU TIME TO GENERATE ORBITAL ENERGIES =      0.49

 DISCARDING NEGLIGIBLE GENERATORS
 STEP ONE:  ORIGINAL SPACE PRODUCTS=         6765 REDUCED TO         6765
 STEP TWO: NUMBER OF SPACE PRODUCTS=         6765 REDUCED TO         6765
 CONDENSED LABELS MADE FOR         13860 CSFS
 CPU TIME TO REDUCE GENERATORS TO MINIMUM =      8.14

 FINISHING SETUP FOR MRMP/MCQDPT CALCULATION.

 THE FROZEN CORE ENERGY IS     -179.1433763107
 MAXIMUM MEMDDI THAT CAN BE USED IN THE PERTURBATION CALCULATION IS     2 MWORDS
    THE MEMDDI THAT WILL BE USED IN THE PERTURBATION CALCULATION IS     0 MWORDS
 SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O
 PREPARING TRANSFORMED INTEGRALS FOR PT...
 TIME FOR FINISHING SETUPS =      0.42

 EVALUATING PERTURBATION THEORY CORRECTIONS TO HAMILTONIAN ELEMENTS.


 EVALUATING MATRIX ELEMENTS BETWEEN STATE   1 AND ALL OTHER STATES.

 TIME FOR 0-BODY FORMULAE =    114.89
 TIME FOR 1-BODY FORMULAE =    384.88
 TIME FOR 2-BODY FORMULAE =   1206.53
 TIME FOR 3-BODY FORMULAE =   1494.75
 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS=    254.69
 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS=    363.17
 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS=    556.50
 DONE EVALUATING PERTURBATIONS TO STATE   1
 TIME FOR PERTURBATION TREATMENT =   4375.47

 EVALUATING MATRIX ELEMENTS BETWEEN STATE   2 AND ALL OTHER STATES.

 TIME FOR 0-BODY FORMULAE =    114.78
 TIME FOR 1-BODY FORMULAE =    384.75
 TIME FOR 2-BODY FORMULAE =   1206.44
 TIME FOR 3-BODY FORMULAE =   1494.94
 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS=    254.59
 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS=    363.22
 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS=    556.58
 DONE EVALUATING PERTURBATIONS TO STATE   2
 TIME FOR PERTURBATION TREATMENT =   4375.36

 MULTICONFIGURATION QUASIDEGENERATE PERTURBATION (MCQDPT) ENERGY FOR   2 STATES

 ###########################
 ###   MCQDPT2 RESULTS   ###
 ###########################

 *** EFFECTIVE HAMILTONIAN (AT SECOND ORDER) ***
                   1            2
     1 -1.700702E+02
     2 -2.112398E-07-1.700640E+02

 *** ZEROTH ORDER ENERGIES ***
   STATE        0TH ORDER
     1     -112.9434034730
     2     -113.0390767050

 *** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN ***
   STATE                  2ND ORDER
     1   E(MRMP2)=     -170.0702490828
     2   E(MRMP2)=     -170.0640241289
 THE DIAGONAL ELEMENTS ARE ALMOST THE STATE-SPECIFIC E(MRMP2) CORRECTIONS.
 HOWEVER, THEY DIFFER SLIGHTLY BECAUSE OF THE USE OF STATE-AVERAGED,
 RATHER THAN STATE-SPECIFIC CANONICAL ORBITALS.

 *** MCQDPT2 ENERGIES ***
   STATE                       1ST ORDER                       2ND ORDER
     1     E(MCSCF)=     -169.6332007730     E(MP2)=     -170.0702490828
     2     E(MCSCF)=     -169.6298785426     E(MP2)=     -170.0640241289

 THE UNPERTURBED CAS-CI STATE(S) WERE PRINTED ABOVE

 *** PERTURBED MCQDPT STATES ***
 (FROM DIAGONALIZATION OF 2ND ORDER EFFECTIVE HAMILTONIAN)

 STATE #    1  ENERGY =    -170.070249083

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1    0.062444  2222000000
        3   -0.353584  222+0-0000
       14   -0.118395  2220020000
       17   -0.119156  22200+00-0
       30   -0.796117  22+20-0000
       33    0.055007  22+20000-0
       46   -0.132843  22+-020000
       51   -0.081702  22+-0+00-0
       52   -0.067869  22++0-00-0
      117   -0.133300  22+00-0020
      142   -0.053915  2202+-0000
      147    0.115073  2202020000
      150    0.226646  22020+00-0
      159   -0.068019  2202000020
      208    0.102535  220+0-0020

 STATE #    2  ENERGY =    -170.064024129

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1   -0.857093  2222000000
        3    0.087560  222+0-0000
        6    0.068217  222+0000-0
       14    0.193056  2220020000
       17    0.062127  22200+00-0
       26    0.056487  2220000020
       30   -0.081730  22+20-0000
       33   -0.136146  22+20000-0
       46   -0.262043  22+-020000
      147    0.170448  2202020000
      159    0.051737  2202000020
     8589    0.051493  0222000002
 ...... END OF MC-QDPT2 (MR-MP2) CALCULATION ......

 ..... DONE WITH MP2 ENERGY .....
 STEP CPU TIME =  8893.34 TOTAL CPU TIME =     8896.9 (  148.3 MIN)
 TOTAL WALL CLOCK TIME=     8918.4 SECONDS, CPU UTILIZATION IS  99.76%
 12798812 WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jun 27 15:18:05 2006
 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 8885.796000 + 11.312000 = 8897.108000
 1: 0.015000 + 0.000000 = 0.015000
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----