1         ******************************************************
          *            GAMESS VERSION =  6 JUN 1999            *
          *             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)        *
          *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
          * PC GAMESS version 7.0 (Dragon), build number 3910  *
          *   Compiled on    Tuesday,   09-05-2006, 15:14:54   *
          *      Intel specific optimization, bug fixes,       *
          *    code changes, and additional functionality -    *
          *  copyright (c) 1994, 2006 by  Alex A. Granovsky,   *
          *        Laboratory of Chemical Cybernetics,         *
          *      Moscow State University, Moscow, Russia.      *
          *   Some parts of this program include code due to   *
          * work of Jim Kress, Peter Burger, and Robert Ponec. *
          ******************************************************
          *                   PC GAMESS URLs:                  *
          * http://classic.chem.msu.su/gran/gamess/index.html  *
          * http://quantum-2.chem.msu.ru/gran/gamess/index.html*
          *          E-mail: gran_classic.chem.msu.su          *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************


 Pentium 4  / Win32  PC GAMESS version running under Windows NT
 Running on Intel CPU:  Brand ID  0, Family 15, Model  4, Stepping  4
 CPU Brand String    :  Intel(R) Pentium(R) D CPU 3.00GHz               
 CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, EM64T                       
 Data cache size     :  L1 16 KB, L2 1024 KB, L3    0 KB
 CPU frequency is    :  2999.940 MHz
 # of cores/package  :  2
 Operating System successfully passed SSE support test.


 PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE

 EXECUTION OF GAMESS BEGUN 22:52:15 LT   8-AUG-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 mklnp=2 async=0 $END                      
 INPUT CARD> $smp csmtx=.t. $end                                                            
 INPUT CARD> $p2p p2p=.t. dlb=.t. $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> $mcqdpt kstate(1)=1,1 inorb=2 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                                 
   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 PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 SI        

   1   S    1       1.222000   -0.472767 ( -0.570734) 
   1   S    2       0.259500    0.332300 (  1.282383) 

   2   S    3       0.093100    0.120122 (  1.000000) 

   3   P    4       2.580000   -0.362264 ( -0.077725) 
   3   P    5       0.298400    0.320589 (  1.019787) 

   4   P    6       0.088500    0.068805 (  1.000000) 

 SI        

   5   S    7       1.222000   -0.472767 ( -0.570734) 
   5   S    8       0.259500    0.332300 (  1.282383) 

   6   S    9       0.093100    0.120122 (  1.000000) 

   7   P   10       2.580000   -0.362264 ( -0.077725) 
   7   P   11       0.298400    0.320589 (  1.019787) 

   8   P   12       0.088500    0.068805 (  1.000000) 

 SI        

   9   S   13       1.222000   -0.472767 ( -0.570734) 
   9   S   14       0.259500    0.332300 (  1.282383) 

  10   S   15       0.093100    0.120122 (  1.000000) 

  11   P   16       2.580000   -0.362264 ( -0.077725) 
  11   P   17       0.298400    0.320589 (  1.019787) 

  12   P   18       0.088500    0.068805 (  1.000000) 

 C         

  13   S   19    4233.000000    0.456306 (  0.001220) 
  13   S   20     634.900000    0.842129 (  0.009342) 
  13   S   21     146.100000    1.361290 (  0.045452) 
  13   S   22      42.500000    1.834726 (  0.154657) 
  13   S   23      14.190000    1.869946 (  0.358866) 
  13   S   24       5.148000    1.068413 (  0.438632) 
  13   S   25       1.967000    0.172732 (  0.145918) 

  14   S   26       5.148000   -0.410106 ( -0.168367) 
  14   S   27       0.496200    0.446679 (  1.060091) 

  15   S   28       0.153300    0.174609 (  1.000000) 

  16   P   29      18.160000    0.990652 (  0.018539) 
  16   P   30       3.986000    0.926729 (  0.115436) 
  16   P   31       1.143000    0.650574 (  0.386188) 
  16   P   32       0.359400    0.253904 (  0.640114) 

  17   P   33       0.114600    0.095043 (  1.000000) 

 C         

  18   S   34    4233.000000    0.456306 (  0.001220) 
  18   S   35     634.900000    0.842129 (  0.009342) 
  18   S   36     146.100000    1.361290 (  0.045452) 
  18   S   37      42.500000    1.834726 (  0.154657) 
  18   S   38      14.190000    1.869946 (  0.358866) 
  18   S   39       5.148000    1.068413 (  0.438632) 
  18   S   40       1.967000    0.172732 (  0.145918) 

  19   S   41       5.148000   -0.410106 ( -0.168367) 
  19   S   42       0.496200    0.446679 (  1.060091) 

  20   S   43       0.153300    0.174609 (  1.000000) 

  21   P   44      18.160000    0.990652 (  0.018539) 
  21   P   45       3.986000    0.926729 (  0.115436) 
  21   P   46       1.143000    0.650574 (  0.386188) 
  21   P   47       0.359400    0.253904 (  0.640114) 

  22   P   48       0.114600    0.095043 (  1.000000) 

 C         

  23   S   49    4233.000000    0.456306 (  0.001220) 
  23   S   50     634.900000    0.842129 (  0.009342) 
  23   S   51     146.100000    1.361290 (  0.045452) 
  23   S   52      42.500000    1.834726 (  0.154657) 
  23   S   53      14.190000    1.869946 (  0.358866) 
  23   S   54       5.148000    1.068413 (  0.438632) 
  23   S   55       1.967000    0.172732 (  0.145918) 

  24   S   56       5.148000   -0.410106 ( -0.168367) 
  24   S   57       0.496200    0.446679 (  1.060091) 

  25   S   58       0.153300    0.174609 (  1.000000) 

  26   P   59      18.160000    0.990652 (  0.018539) 
  26   P   60       3.986000    0.926729 (  0.115436) 
  26   P   61       1.143000    0.650574 (  0.386188) 
  26   P   62       0.359400    0.253904 (  0.640114) 

  27   P   63       0.114600    0.095043 (  1.000000) 

 C         

  28   S   64    4233.000000    0.456306 (  0.001220) 
  28   S   65     634.900000    0.842129 (  0.009342) 
  28   S   66     146.100000    1.361290 (  0.045452) 
  28   S   67      42.500000    1.834726 (  0.154657) 
  28   S   68      14.190000    1.869946 (  0.358866) 
  28   S   69       5.148000    1.068413 (  0.438632) 
  28   S   70       1.967000    0.172732 (  0.145918) 

  29   S   71       5.148000   -0.410106 ( -0.168367) 
  29   S   72       0.496200    0.446679 (  1.060091) 

  30   S   73       0.153300    0.174609 (  1.000000) 

  31   P   74      18.160000    0.990652 (  0.018539) 
  31   P   75       3.986000    0.926729 (  0.115436) 
  31   P   76       1.143000    0.650574 (  0.386188) 
  31   P   77       0.359400    0.253904 (  0.640114) 

  32   P   78       0.114600    0.095043 (  1.000000) 

 H         

  33   S   79      19.238400    0.214921 (  0.032828) 
  33   S   80       2.898700    0.366063 (  0.231204) 
  33   S   81       0.653500    0.423336 (  0.817226) 

  34   S   82       0.177600    0.194981 (  1.000000) 

 H         

  35   S   83      19.238400    0.214921 (  0.032828) 
  35   S   84       2.898700    0.366063 (  0.231204) 
  35   S   85       0.653500    0.423336 (  0.817226) 

  36   S   86       0.177600    0.194981 (  1.000000) 

 H         

  37   S   87      19.238400    0.214921 (  0.032828) 
  37   S   88       2.898700    0.366063 (  0.231204) 
  37   S   89       0.653500    0.423336 (  0.817226) 

  38   S   90       0.177600    0.194981 (  1.000000) 

 H         

  39   S   91      19.238400    0.214921 (  0.032828) 
  39   S   92       2.898700    0.366063 (  0.231204) 
  39   S   93       0.653500    0.423336 (  0.817226) 

  40   S   94       0.177600    0.194981 (  1.000000) 

 H         

  41   S   95      19.238400    0.214921 (  0.032828) 
  41   S   96       2.898700    0.366063 (  0.231204) 
  41   S   97       0.653500    0.423336 (  0.817226) 

  42   S   98       0.177600    0.194981 (  1.000000) 

 H         

  43   S   99      19.238400    0.214921 (  0.032828) 
  43   S  100       2.898700    0.366063 (  0.231204) 
  43   S  101       0.653500    0.423336 (  0.817226) 

  44   S  102       0.177600    0.194981 (  1.000000) 

 H         

  45   S  103      19.238400    0.214921 (  0.032828) 
  45   S  104       2.898700    0.366063 (  0.231204) 
  45   S  105       0.653500    0.423336 (  0.817226) 

  46   S  106       0.177600    0.194981 (  1.000000) 

 H         

  47   S  107      19.238400    0.214921 (  0.032828) 
  47   S  108       2.898700    0.366063 (  0.231204) 
  47   S  109       0.653500    0.423336 (  0.817226) 

  48   S  110       0.177600    0.194981 (  1.000000) 

 H         

  49   S  111      19.238400    0.214921 (  0.032828) 
  49   S  112       2.898700    0.366063 (  0.231204) 
  49   S  113       0.653500    0.423336 (  0.817226) 

  50   S  114       0.177600    0.194981 (  1.000000) 

 H         

  51   S  115      19.238400    0.214921 (  0.032828) 
  51   S  116       2.898700    0.366063 (  0.231204) 
  51   S  117       0.653500    0.423336 (  0.817226) 

  52   S  118       0.177600    0.194981 (  1.000000) 

 H         

  53   S  119      19.238400    0.214921 (  0.032828) 
  53   S  120       2.898700    0.366063 (  0.231204) 
  53   S  121       0.653500    0.423336 (  0.817226) 

  54   S  122       0.177600    0.194981 (  1.000000) 

 H         

  55   S  123      19.238400    0.214921 (  0.032828) 
  55   S  124       2.898700    0.366063 (  0.231204) 
  55   S  125       0.653500    0.423336 (  0.817226) 

  56   S  126       0.177600    0.194981 (  1.000000) 

 TOTAL NUMBER OF SHELLS              =   56
 TOTAL NUMBER OF BASIS FUNCTIONS     =   84
 NUMBER OF ELECTRONS                 =   78
 CHARGE OF MOLECULE                  =    0
 STATE 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

     $CONTRL OPTIONS
     ---------------
     SCFTYP=MCSCF        RUNTYP=ENERGY       EXETYP=RUN     
     MPLEVL=       2     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     MAXIT =      30
     NPRINT=       7     IREST =       0     COORD =UNIQUE  
     ECP   =READ         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       0
     NOSYM =       0     INTTYP=HONDO        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       F     FRIEND=             CITYP =NONE    
     DFTTYP=NONE    

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY= 20000000     TIMLIM=  3600000.0 SEC.
     COREFL=       F     PTIME =        F     XDR   =       F
     BALTYP=LOOP    
     PC GAMESS IS RUNNING IN SMP MODE USING  2 WORKING THREADS IF POSSIBLE.

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

 ATTENTION! AO INTEGRALS WILL BE PACKED.
 THRESHOLD FOR PACKING PKTHR =  0.10000000D-01

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

          ----------------------
          MCSCF INPUT PARAMETERS
          ----------------------
 CONVERGER SELECTION: FOCAS = F  SOSCF = T  FULLNR = F  QUD = F
 SECULAR EQUATION METHOD CISTEP = GUGA    
 --- GENERAL INPUT OPTIONS:
 MAXIT =      60  MICIT =       5  ACURCY= 1.000E-05
 DAMP  =   0.000  CANONC=       T  ENGTOL= 1.000E-10
 EKT   =       F  NPUNCH=       2  NWORD =         0
 --- INPUT FOR SOSCF CONVERGER:
 FORS  =       T  NOFO  =       0

          -----------------------
          MCQDPT INPUT PARAMETERS
          -----------------------
 *** INPUT PARAMETERS ***
 # OF ELECTRONS                =        48
 SPIN MULTIPLICITY             =         1
 SPATIAL STATE SYMMETRY        =         1 (A   )
 # 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     INORB      IROT    ISELCT    LENGTH    MAXCSF    MAXERI
          1         2         0         0      4096      4096      4096
     MAXROW       MDI    MXBASE    MXTRFR    NSOLUT     NSTCI     NSTOP
        200       100       100        80         2         2       100
     GENZRO    THRCON    THRENE    THRERI    THRGEN    THRWGT
  1.000D-12 1.000D-06-1.000D+00 1.000D-12 1.000D-12 1.000D-06
 *** WEIGHTS OF STATES IN COMPUTING AVERAGED DENSITY MATRIX
 -----------------------------------------------------------------------
                   1            2
     1  1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
 *** SELECTED STATES
 -----------------------------------------------------------------------
             1.    2.
      1.      1     1
 -----------------------------------------------------------------------

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =  84

 ..... DONE SETTING UP THE RUN .....

 CPU        TIME:   STEP =      0.11 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.16 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     68.95%,  TOTAL =      98.50%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 TIME TO DO ORDINARY INTEGRALS=      0.06
 TIME TO DO      ECP INTEGRALS=      0.91
 TIME TO DO   DIPOLE INTEGRALS=      0.02
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.98 ,  TOTAL =        1.1 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.99 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     99.27%,  TOTAL =      99.16%

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

 INITIAL GUESS ORBITALS GENERATED BY MOREAD   ROUTINE.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    24 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 ......

 CPU        TIME:   STEP =      0.05 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =        1.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    160.31%,  TOTAL =     100.68%

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

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING    4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   36244 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      3419 INTEGRALS, T=        0.02
 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 =         2 INTLOC = 3263
 II,JST,KST,LST = 10  1  1  1 NREC =         3 INTLOC =  730
 II,JST,KST,LST = 11  1  1  1 NREC =         3 INTLOC = 3655
 II,JST,KST,LST = 12  1  1  1 NREC =         6 INTLOC =  664
 II,JST,KST,LST = 13  1  1  1 NREC =         9 INTLOC = 3583
 II,JST,KST,LST = 14  1  1  1 NREC =        10 INTLOC = 4623
 II,JST,KST,LST = 15  1  1  1 NREC =        12 INTLOC = 2375
 II,JST,KST,LST = 16  1  1  1 NREC =        14 INTLOC = 1956
 II,JST,KST,LST = 17  1  1  1 NREC =        21 INTLOC =  171
 II,JST,KST,LST = 18  1  1  1 NREC =        30 INTLOC = 2245
 II,JST,KST,LST = 19  1  1  1 NREC =        33 INTLOC = 2407
 II,JST,KST,LST = 20  1  1  1 NREC =        37 INTLOC =  454
 II,JST,KST,LST = 21  1  1  1 NREC =        41 INTLOC = 2724
 II,JST,KST,LST = 22  1  1  1 NREC =        56 INTLOC = 1204
 II,JST,KST,LST = 23  1  1  1 NREC =        75 INTLOC = 4929
 II,JST,KST,LST = 24  1  1  1 NREC =        80 INTLOC =  547
 II,JST,KST,LST = 25  1  1  1 NREC =        85 INTLOC = 4063
 II,JST,KST,LST = 26  1  1  1 NREC =        93 INTLOC = 2591
 II,JST,KST,LST = 27  1  1  1 NREC =       115 INTLOC = 3734
 II,JST,KST,LST = 28  1  1  1 NREC =       148 INTLOC = 4003
 II,JST,KST,LST = 29  1  1  1 NREC =       155 INTLOC =  545
 II,JST,KST,LST = 30  1  1  1 NREC =       163 INTLOC = 1379
 II,JST,KST,LST = 31  1  1  1 NREC =       174 INTLOC = 1712
 II,JST,KST,LST = 32  1  1  1 NREC =       204 INTLOC = 4469
 II,JST,KST,LST = 33  1  1  1 NREC =       251 INTLOC = 2746
 II,JST,KST,LST = 34  1  1  1 NREC =       264 INTLOC = 3092
 II,JST,KST,LST = 35  1  1  1 NREC =       282 INTLOC = 2854
 II,JST,KST,LST = 36  1  1  1 NREC =       297 INTLOC =  666
 II,JST,KST,LST = 37  1  1  1 NREC =       317 INTLOC =  509
 II,JST,KST,LST = 38  1  1  1 NREC =       331 INTLOC = 4037
 II,JST,KST,LST = 39  1  1  1 NREC =       351 INTLOC = 1188
 II,JST,KST,LST = 40  1  1  1 NREC =       366 INTLOC = 1999
 II,JST,KST,LST = 41  1  1  1 NREC =       386 INTLOC = 3038
 II,JST,KST,LST = 42  1  1  1 NREC =       403 INTLOC = 4140
 II,JST,KST,LST = 43  1  1  1 NREC =       427 INTLOC = 1500
 II,JST,KST,LST = 44  1  1  1 NREC =       446 INTLOC = 3876
 II,JST,KST,LST = 45  1  1  1 NREC =       472 INTLOC = 1688
 II,JST,KST,LST = 46  1  1  1 NREC =       488 INTLOC = 3061
 II,JST,KST,LST = 47  1  1  1 NREC =       511 INTLOC = 1287
 II,JST,KST,LST = 48  1  1  1 NREC =       529 INTLOC = 2232
 II,JST,KST,LST = 49  1  1  1 NREC =       553 INTLOC = 4076
 II,JST,KST,LST = 50  1  1  1 NREC =       572 INTLOC =  827
 II,JST,KST,LST = 51  1  1  1 NREC =       595 INTLOC = 4153
 II,JST,KST,LST = 52  1  1  1 NREC =       616 INTLOC = 3457
 II,JST,KST,LST = 53  1  1  1 NREC =       647 INTLOC =  519
 II,JST,KST,LST = 54  1  1  1 NREC =       672 INTLOC = 2213
 II,JST,KST,LST = 55  1  1  1 NREC =       707 INTLOC = 1330
 II,JST,KST,LST = 56  1  1  1 NREC =       737 INTLOC = 4438
 SCHWARZ INEQUALITY TEST SKIPPED    565764 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             3891183
        779 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      5.13 ,  TOTAL =        6.3 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      5.14 ,  TOTAL =        6.3 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =     99.63%,  TOTAL =      99.83%

          -------------------          ---------------------------------------
          -MC QDPT2 (MR MP2)-          PROGRAM WRITTEN BY H.NAKANO AND K.HIRAO
                                       COMPLETELY REDESIGNED BY ALEX GRANOVSKY
          -------------------          ---------------------------------------

 ********** ROUTINE MQMOSY **********************************************
 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   
 *** SYMMETRY OF ACTIVE ORBITALS ***
 -----------------------------------------------------------------------
             1.    2.    3.    4.    5.    6.    7.    8.    9.   10.
      1.      1     1     1     1     1     1     1     1     1     1
 -----------------------------------------------------------------------

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        6.3 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =        6.3 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      99.54%
 ***** CPU TIME FOR MQMOSY =          0.000 SEC.

 ********** ROUTINE MQSORD **********************************************
 ###   RESULTS   ###
 ORBITALS ARE ARRANGED IN THE ORDER WITH THE SAME SYMMETRIES REPEATED.
 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/
 -----------------------------------------------------------------------

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        6.3 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        6.3 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      99.53%
 ***** CPU TIME FOR MQSORD =          0.000 SEC.

 ********** ROUTINE MQCONF **********************************************
 ###   RESULTS   ###
 NUMBER OF ORBITAL CONFIGURATIONS =      6765
 MAXIMUM NUMBER OF SPIN FUNCTIONS =        14
 NUMBER OF CSFS                   =     13860

 CPU        TIME:   STEP =      0.05 ,  TOTAL =        6.4 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      0.07 ,  TOTAL =        6.4 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =     65.40%,  TOTAL =      99.15%
 ***** CPU TIME FOR MQCONF =          0.047 SEC.

 ********** ROUTINE MQCIG1 **********************************************

 CPU        TIME:   STEP =      0.84 ,  TOTAL =        7.2 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      1.04 ,  TOTAL =        7.5 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =     80.86%,  TOTAL =      96.59%
 ***** CPU TIME FOR MQCIG1 =          0.844 SEC.

 ********** ROUTINE MQPTG1 **********************************************

 CPU        TIME:   STEP =      1.08 ,  TOTAL =        8.3 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      3.48 ,  TOTAL =       10.9 SECONDS (    0.2 MIN)
 CPU UTILIZATION:   STEP =     30.95%,  TOTAL =      75.69%
 ***** CPU TIME FOR MQPTG1 =          1.078 SEC.

 ********** ROUTINE MQSYM  **********************************************
 ###   RESULTS   ###
 # OF SYMMETRY ADAPTED CSFS =     13860

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        8.3 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =       10.9 SECONDS (    0.2 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      75.64%
 ***** CPU TIME FOR MQSYM  =          0.000 SEC.

 ********** ROUTINE MQTRF  **********************************************
 CPU TIME FOR MQHTRN =          0.000 SEC.
 NREAD FOR SUB.MQORD1 =         1
 CPU TIME FOR MQORD1 =          1.203 SEC.
 CPU TIME FOR MQTRF1 =          1.063 SEC.
 NREAD FOR SUB.MQORD2 =         1
 CPU TIME FOR MQORD2 =          0.047 SEC.
 CPU TIME FOR MQTRF2 =          0.000 SEC.

 CPU        TIME:   STEP =      2.31 ,  TOTAL =       10.6 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      7.62 ,  TOTAL =       18.6 SECONDS (    0.3 MIN)
 CPU UTILIZATION:   STEP =     30.34%,  TOTAL =      57.04%
 ***** CPU TIME FOR MQTRF  =          2.313 SEC.

 ********** ROUTINE MQCACI **********************************************
 ##########################
 ###   CAS-CI RESULTS   ###
 ##########################
 *** NUMBER OF FILE-READ ***
      NREAD =        20
 *** CAS-CI ENERGIES ***
                    ENERGY       DIF-ENE       DIF-VEC
     1   -169.633200773207   -2.4158D-13    2.4810D-07
     2   -169.629878542726   -2.8422D-14    3.9075D-07
 *** EIGENVECTORS ***
 .......................................................................
                1           2           3           4           5
 .......................................................................
  1  LABEL           30         150           3          51          46
     VALUE    8.523D-01  -1.988D-01  -1.910D-01  -1.772D-01  -1.769D-01
  2  LABEL            1          14          46           3          30
     VALUE   -8.459D-01   2.648D-01   2.273D-01  -1.744D-01  -1.350D-01
 .......................................................................
                6           7           8           9          10
 .......................................................................
  1  LABEL          117           1          17         208          33
     VALUE    1.546D-01  -1.043D-01   9.374D-02   7.330D-02  -7.099D-02
  2  LABEL           33         147           6        8589          17
     VALUE   -1.104D-01   9.400D-02  -6.412D-02   6.134D-02   5.908D-02
 .......................................................................

 CPU        TIME:   STEP =      2.91 ,  TOTAL =       13.5 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      2.94 ,  TOTAL =       21.5 SECONDS (    0.4 MIN)
 CPU UTILIZATION:   STEP =     98.76%,  TOTAL =      62.75%
 ***** CPU TIME FOR MQCACI =          2.906 SEC.

 ********** ROUTINE MQFORB **********************************************
 ###   RESULTS   ###
 *** ONE PARTICLE DENSITY MATRIX ***
 -----------------------------------------------------------------------
                   1            2            3            4            5
     1  1.975171D+00
     2  3.205686D-09 1.957785D+00
     3 -1.750392D-08-2.365171D-07 1.420789D+00
     4  1.535182D-08-1.604879D-08 1.290876D-06 1.740582D+00
     5  1.122656D-07-1.738788D-08-4.174994D-07-3.704619D-07 1.196053D-02
     6  3.277476D-07 2.133587D-07-2.224026D-06 7.790151D-07-6.306502D-08
     7 -7.236757D-08-8.414861D-08-9.543913D-08 5.281467D-08 4.254416D-09
     8 -1.512224D-07 5.617975D-07-1.322591D-07-2.281382D-07-1.125776D-08
     9 -4.614513D-08-4.094224D-07-2.526850D-06-4.800413D-07 5.921265D-08
    10 -1.098837D-08 3.016346D-08-2.101660D-07-7.351707D-08-1.540580D-08
 -----------------------------------------------------------------------
                   6            7            8            9           10
     6  6.843948D-01
     7 -1.786455D-07 1.721188D-02
     8  1.849621D-07-2.328068D-09 3.976598D-02
     9 -1.795687D-06-8.489502D-08-1.185013D-07 1.267817D-01
    10 -1.298860D-07 1.165999D-08-2.288656D-09-7.186503D-08 2.555939D-02
 -----------------------------------------------------------------------

 CPU        TIME:   STEP =      0.28 ,  TOTAL =       13.8 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      0.25 ,  TOTAL =       21.8 SECONDS (    0.4 MIN)
 CPU UTILIZATION:   STEP =    111.75%,  TOTAL =      63.32%
 ***** CPU TIME FOR MQFORB =          0.281 SEC.

 ********** ROUTINE MQMXOL **********************************************
 ###   RESULTS   ###
 *** MATRIX LORDER ***
 -----------------------------------------------------------------------
             1.    2.    3.    4.    5.    6.    7.    8.    9.   10.
      1.      1     2     3     4     5     6     7     8     9    10
 -----------------------------------------------------------------------
            11.   12.   13.   14.   15.   16.   17.   18.   19.   20.
      1.     11    12    13    14    15    16    17    18    19    20
 -----------------------------------------------------------------------
            21.   22.   23.   24.   25.   26.   27.   28.   29.   30.
      1.     21    22    24    23    29    25    27    28    26    30
 -----------------------------------------------------------------------
            31.   32.   33.   34.   35.   36.   37.   38.   39.   40.
      1.     31    32    33    34    35    36    37    38    39    40
 -----------------------------------------------------------------------
            41.   42.   43.   44.   45.   46.   47.   48.   49.   50.
      1.     41    42    43    44    45    46    47    48    49    50
 -----------------------------------------------------------------------
            51.   52.   53.   54.   55.   56.   57.   58.   59.   60.
      1.     51    52    53    54    55    56    57    58    59    60
 -----------------------------------------------------------------------
            61.   62.   63.   64.   65.   66.   67.   68.   69.   70.
      1.     61    62    63    64    65    66    67    68    69    70
 -----------------------------------------------------------------------
            71.   72.   73.   74.   75.   76.   77.   78.   79.   80.
      1.     71    72    73    74    75    76    77    78    79    80
 -----------------------------------------------------------------------
            81.   82.   83.   84.
      1.     81    82    83    84
 -----------------------------------------------------------------------
 *** OVERLAP ***
 -----------------------------------------------------------------------
                   1            2            3            4            5
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                   6            7            8            9           10
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  11           12           13           14           15
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  16           17           18           19           20
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  21           22           23           24           25
     1  9.920995D-01 9.946486D-01 9.788173D-01 9.709661D-01 6.340975D-01
 -----------------------------------------------------------------------
                  26           27           28           29           30
     1  9.974592D-01 5.540938D-01 7.756346D-01 9.922236D-01 7.401708D-01
 -----------------------------------------------------------------------
                  31           32           33           34           35
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  36           37           38           39           40
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  41           42           43           44           45
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  46           47           48           49           50
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  51           52           53           54           55
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  56           57           58           59           60
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  61           62           63           64           65
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  66           67           68           69           70
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  71           72           73           74           75
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  76           77           78           79           80
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------
                  81           82           83           84
     1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
 -----------------------------------------------------------------------

 CPU        TIME:   STEP =      0.02 ,  TOTAL =       13.8 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =       21.8 SECONDS (    0.4 MIN)
 CPU UTILIZATION:   STEP =    112.21%,  TOTAL =      63.35%
 ***** CPU TIME FOR MQMXOL =          0.016 SEC.

 ********** ROUTINE MQMOSY **********************************************

 CPU        TIME:   STEP =      0.00 ,  TOTAL =       13.8 SECONDS (    0.2 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =       21.8 SECONDS (    0.4 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      63.35%
 ***** CPU TIME FOR MQMOSY =          0.000 SEC.

 ********** ROUTINE MQTRF  **********************************************
 CPU TIME FOR MQHTRN =          0.000 SEC.
 CPU TIME FOR MQTRF1 =          3.828 SEC.
 NREAD FOR SUB.MQORD2 =         1
 CPU TIME FOR MQORD2 =          0.672 SEC.
 CPU TIME FOR MQTRF2 =          2.156 SEC.

 CPU        TIME:   STEP =      6.81 ,  TOTAL =       20.6 SECONDS (    0.3 MIN)
 WALL CLOCK TIME:   STEP =      8.78 ,  TOTAL =       30.6 SECONDS (    0.5 MIN)
 CPU UTILIZATION:   STEP =     77.63%,  TOTAL =      67.45%
 ***** CPU TIME FOR MQTRF  =          6.813 SEC.

 ********** ROUTINE MQCACI **********************************************
 ##########################
 ###   CAS-CI RESULTS   ###
 ##########################
 *** NUMBER OF FILE-READ ***
      NREAD =        19
 *** CAS-CI ENERGIES ***
                    ENERGY       DIF-ENE       DIF-VEC
     1   -169.633200773207   -7.1587D-13    4.4672D-07
     2   -169.629878542726   -1.8829D-13    2.1635D-07
 *** EIGENVECTORS ***
 .......................................................................
                1           2           3           4           5
 .......................................................................
  1  LABEL           30           3         150         117          46
     VALUE    7.961D-01  -3.536D-01  -2.266D-01   1.333D-01  -1.328D-01
  2  LABEL            1          46          14         147          33
     VALUE    8.571D-01  -2.620D-01  -1.931D-01  -1.705D-01   1.361D-01
 .......................................................................
                6           7           8           9          10
 .......................................................................
  1  LABEL           17          14         147         208          51
     VALUE    1.192D-01   1.184D-01  -1.151D-01   1.025D-01  -8.170D-02
  2  LABEL            3          30           6          17          26
     VALUE    8.755D-02   8.176D-02   6.822D-02  -6.212D-02  -5.649D-02
 .......................................................................

 CPU        TIME:   STEP =      2.61 ,  TOTAL =       23.2 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      2.62 ,  TOTAL =       33.2 SECONDS (    0.6 MIN)
 CPU UTILIZATION:   STEP =     99.64%,  TOTAL =      69.99%
 ***** CPU TIME FOR MQCACI =          2.609 SEC.

 ********** ROUTINE MQORB2 **********************************************
 ###   RESULTS   ###
 *** ONE PARTICLE DENSITY MATRIX ***
 -----------------------------------------------------------------------
                   1            2            3            4            5
     1  1.971989D+00
     2  3.119776D-03 1.956031D+00
     3  3.334810D-03 1.186719D-02 1.431178D+00
     4  2.673460D-02-1.437740D-02-6.088950D-02 1.730255D+00
     5 -2.645811D-03 9.156719D-05-1.781323D-02-1.017405D-02 1.900122D-02
     6  1.604589D-02-2.534766D-02 3.941713D-02-3.139903D-02 1.316557D-03
     7  2.740188D-05 9.416869D-04 7.726575D-03-6.221013D-03 2.652779D-03
     8 -4.525950D-03 2.956464D-03 1.806637D-03 1.934487D-03 1.116521D-03
     9  2.627909D-03-5.450404D-03-1.574931D-02 3.449032D-02-3.004566D-03
    10  8.178994D-05-4.528435D-04 3.064576D-03 4.425016D-03 5.291437D-03
 -----------------------------------------------------------------------
                   6            7            8            9           10
     6  6.872501D-01
     7 -6.264167D-03 2.559219D-02
     8 -5.440518D-03-1.121031D-02 3.095562D-02
     9  1.704094D-02 8.435391D-03 8.924712D-03 1.267189D-01
    10 -3.670865D-03-3.311731D-04-2.211532D-04-1.525920D-03 2.102912D-02
 -----------------------------------------------------------------------
 *** ORBITAL ENERGIES ***
 -----------------------------------------------------------------------
                   1            2            3            4            5
     1 -1.121668D+01-1.120853D+01-1.120516D+01-1.120451D+01-9.688890D-01
 -----------------------------------------------------------------------
                   6            7            8            9           10
     1 -9.464299D-01-9.368803D-01-8.978398D-01-6.693561D-01-5.904452D-01
 -----------------------------------------------------------------------
                  11           12           13           14           15
     1 -5.750234D-01-5.720365D-01-5.587042D-01-5.571107D-01-5.512627D-01
 -----------------------------------------------------------------------
                  16           17           18           19           20
     1 -5.503228D-01-5.482857D-01-5.440029D-01-4.834825D-01-4.384042D-01
 -----------------------------------------------------------------------
                  21           22           23           24           25
     1 -5.292003D-01-4.051024D-01-1.797047D-01-2.493702D-01 3.135470D-01
 -----------------------------------------------------------------------
                  26           27           28           29           30
     1 -8.406163D-02 2.129508D-01 2.308796D-01 7.660492D-02 4.572745D-01
 -----------------------------------------------------------------------
                  31           32           33           34           35
     1  2.135258D-01 2.251271D-01 2.810800D-01 2.894010D-01 2.936381D-01
 -----------------------------------------------------------------------
                  36           37           38           39           40
     1  3.072286D-01 3.171988D-01 3.349982D-01 3.368801D-01 3.420301D-01
 -----------------------------------------------------------------------
                  41           42           43           44           45
     1  3.728793D-01 3.762006D-01 3.944297D-01 4.090678D-01 4.104943D-01
 -----------------------------------------------------------------------
                  46           47           48           49           50
     1  4.250584D-01 4.298674D-01 4.524294D-01 4.612793D-01 4.704664D-01
 -----------------------------------------------------------------------
                  51           52           53           54           55
     1  4.849263D-01 5.065992D-01 5.110123D-01 5.163012D-01 5.278473D-01
 -----------------------------------------------------------------------
                  56           57           58           59           60
     1  5.324933D-01 5.483117D-01 5.538904D-01 5.632131D-01 5.781988D-01
 -----------------------------------------------------------------------
                  61           62           63           64           65
     1  5.870144D-01 6.356436D-01 6.615033D-01 7.020402D-01 7.322625D-01
 -----------------------------------------------------------------------
                  66           67           68           69           70
     1  1.196394D+00 1.241547D+00 1.286693D+00 1.312264D+00 1.337217D+00
 -----------------------------------------------------------------------
                  71           72           73           74           75
     1  1.359405D+00 1.383300D+00 1.397342D+00 1.400643D+00 1.413972D+00
 -----------------------------------------------------------------------
                  76           77           78           79           80
     1  1.422403D+00 1.435994D+00 1.442888D+00 1.457243D+00 1.479079D+00
 -----------------------------------------------------------------------
                  81           82           83           84
     1  1.495822D+00 6.784247D+00 9.342932D+00 1.134171D+01
 -----------------------------------------------------------------------

 CPU        TIME:   STEP =      0.25 ,  TOTAL =       23.5 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      0.19 ,  TOTAL =       33.4 SECONDS (    0.6 MIN)
 CPU UTILIZATION:   STEP =    133.63%,  TOTAL =      70.35%
 ***** CPU TIME FOR MQORB2 =          0.250 SEC.

 ********** ROUTINE MQOCF1 **********************************************
 ###   RESULTS   ###
 # OF OCF(OLD) ---> # OF OCF(NEW)
          6765               6765

 CPU        TIME:   STEP =      0.02 ,  TOTAL =       23.5 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =       33.4 SECONDS (    0.6 MIN)
 CPU UTILIZATION:   STEP =    177.19%,  TOTAL =      70.37%
 ***** CPU TIME FOR MQOCF1 =          0.016 SEC.

 ********** ROUTINE MQOCF2 **********************************************
 ###   RESULTS   ###
 # OF OCF(OLD) ---> # OF OCF(NEW)
          6765               6765

 CPU        TIME:   STEP =      0.00 ,  TOTAL =       23.5 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =       33.4 SECONDS (    0.6 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      70.37%
 ***** CPU TIME FOR MQOCF2 =          0.000 SEC.

 ********** ROUTINE MQCOND **********************************************
 ###   RESULTS   ###
 CONDENSED CSF LABELS ARE MADE.
 # OF CSF(OLD) ---> # OF CSF(NEW)
         13860              13860

 CPU        TIME:   STEP =      0.02 ,  TOTAL =       23.5 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =       33.4 SECONDS (    0.6 MIN)
 CPU UTILIZATION:   STEP =     67.72%,  TOTAL =      70.37%
 ***** CPU TIME FOR MQCOND =          0.016 SEC.

 ********** ROUTINE MQLPR1 **********************************************
 *** FROZEN CORE ENERGY (INCLUDING DOC MOS) ***
 ECORE =  -332.06209700

 CPU        TIME:   STEP =      0.03 ,  TOTAL =       23.5 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =       33.4 SECONDS (    0.6 MIN)
 CPU UTILIZATION:   STEP =    118.52%,  TOTAL =      70.41%
 ***** CPU TIME FOR MQLPR1 =          0.031 SEC.

 ********** ROUTINE MQLPR2 **********************************************
 NREAD FOR SUB.MQLPR2 =         1

 CPU        TIME:   STEP =      0.17 ,  TOTAL =       23.7 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      0.17 ,  TOTAL =       33.6 SECONDS (    0.6 MIN)
 CPU UTILIZATION:   STEP =    101.79%,  TOTAL =      70.57%
 ***** CPU TIME FOR MQLPR2 =          0.172 SEC.

 ********** ROUTINE MQLMB1 **********************************************
 CPU TIME FOR 0-BODY TERMS =          4.578 SEC.
 CPU TIME FOR 1-BODY TERMS =         22.703 SEC.

 CPU        TIME:   STEP =     27.28 ,  TOTAL =       51.0 SECONDS (    0.8 MIN)
 WALL CLOCK TIME:   STEP =     14.03 ,  TOTAL =       47.6 SECONDS (    0.8 MIN)
 CPU UTILIZATION:   STEP =    194.47%,  TOTAL =     107.07%
 ***** CPU TIME FOR MQLMB1 =         27.281 SEC.

 ********** ROUTINE MQLMB2 **********************************************

 CPU        TIME:   STEP =    153.50 ,  TOTAL =      204.5 SECONDS (    3.4 MIN)
 WALL CLOCK TIME:   STEP =     80.77 ,  TOTAL =      128.4 SECONDS (    2.1 MIN)
 CPU UTILIZATION:   STEP =    190.06%,  TOTAL =     159.28%
 ***** CPU TIME FOR MQLMB2 =        153.500 SEC.

 ********** ROUTINE MQLMB3 **********************************************

 CPU        TIME:   STEP =    350.02 ,  TOTAL =      554.5 SECONDS (    9.2 MIN)
 WALL CLOCK TIME:   STEP =    176.11 ,  TOTAL =      304.5 SECONDS (    5.1 MIN)
 CPU UTILIZATION:   STEP =    198.75%,  TOTAL =     182.11%
 ***** CPU TIME FOR MQLMB3 =        350.016 SEC.

 ********** ROUTINE MQLMBR **********************************************
 NREAD FOR SUB.MQLMBR =         1
 CPU TIME FOR 0-BODY TERMS =         20.047 SEC.
 CPU TIME FOR 1-BODY TERMS =         54.844 SEC.
 CPU TIME FOR 2-BODY TERMS =         86.469 SEC.

 CPU        TIME:   STEP =    161.41 ,  TOTAL =      715.9 SECONDS (   11.9 MIN)
 WALL CLOCK TIME:   STEP =     80.93 ,  TOTAL =      385.4 SECONDS (    6.4 MIN)
 CPU UTILIZATION:   STEP =    199.44%,  TOTAL =     185.75%
 ***** CPU TIME FOR MQLMBR =        161.406 SEC.

 ********** ROUTINE MQLMB1 **********************************************
 CPU TIME FOR 1-BODY TERMS =         22.609 SEC.

 CPU        TIME:   STEP =     22.61 ,  TOTAL =      738.5 SECONDS (   12.3 MIN)
 WALL CLOCK TIME:   STEP =     11.67 ,  TOTAL =      397.1 SECONDS (    6.6 MIN)
 CPU UTILIZATION:   STEP =    193.74%,  TOTAL =     185.98%
 ***** CPU TIME FOR MQLMB1 =         22.609 SEC.

 ********** ROUTINE MQLMB2 **********************************************

 CPU        TIME:   STEP =    153.84 ,  TOTAL =      892.4 SECONDS (   14.9 MIN)
 WALL CLOCK TIME:   STEP =     80.76 ,  TOTAL =      477.9 SECONDS (    8.0 MIN)
 CPU UTILIZATION:   STEP =    190.50%,  TOTAL =     186.74%
 ***** CPU TIME FOR MQLMB2 =        153.844 SEC.

 ********** ROUTINE MQLMB3 **********************************************

 CPU        TIME:   STEP =    349.94 ,  TOTAL =     1242.3 SECONDS (   20.7 MIN)
 WALL CLOCK TIME:   STEP =    176.07 ,  TOTAL =      653.9 SECONDS (   10.9 MIN)
 CPU UTILIZATION:   STEP =    198.75%,  TOTAL =     189.98%
 ***** CPU TIME FOR MQLMB3 =        349.938 SEC.

 ********** ROUTINE MQLMBR **********************************************
 NREAD FOR SUB.MQLMBR =         1
 CPU TIME FOR 1-BODY TERMS =         54.859 SEC.
 CPU TIME FOR 2-BODY TERMS =         86.484 SEC.

 CPU        TIME:   STEP =    141.38 ,  TOTAL =     1383.7 SECONDS (   23.1 MIN)
 WALL CLOCK TIME:   STEP =     70.88 ,  TOTAL =      724.8 SECONDS (   12.1 MIN)
 CPU UTILIZATION:   STEP =    199.46%,  TOTAL =     190.90%
 ***** CPU TIME FOR MQLMBR =        141.375 SEC.

 ********** ROUTINE MQGETE **********************************************
 ############################
 ###   MC-QDPT2 RESULTS   ###
 ############################
 *** EFFECTIVE HAMILTONIAN (0-2) ***
 -----------------------------------------------------------------------
                   1            2
     1 -1.700702D+02
     2 -2.155346D-07-1.700640D+02
 -----------------------------------------------------------------------
 *** ZERO-TH ORDER ENERGIES ***
 -----------------------------------------------------------------------
   STATE        0-TH
     1     -112.94340359363880000000
     2     -113.03907676386330000000
 -----------------------------------------------------------------------
 *** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN ***
 -----------------------------------------------------------------------
   STATE         2ND
     1     -170.07024907714320000000
     2     -170.06402413118740000000
 -----------------------------------------------------------------------
 *** MC-QDPT2 ENERGIES ***
 -----------------------------------------------------------------------
   STATE                       1ST ORDER                       2ND ORDER
     1     E(MCSCF)=     -169.6332007732     E(MP2)=     -170.0702490772
     2     E(MCSCF)=     -169.6298785427     E(MP2)=     -170.0640241312
 -----------------------------------------------------------------------
 *** EIGENVECTORS ***
 FIRST ORDER
 .......................................................................
                1           2           3           4           5
 .......................................................................
  1  LABEL           30           3         150         117          46
     VALUE    7.961D-01  -3.536D-01  -2.266D-01   1.333D-01  -1.328D-01
  2  LABEL            1          46          14         147          33
     VALUE    8.571D-01  -2.620D-01  -1.931D-01  -1.705D-01   1.361D-01
 .......................................................................
                6           7           8           9          10
 .......................................................................
  1  LABEL           17          14         147         208          51
     VALUE    1.192D-01   1.184D-01  -1.151D-01   1.025D-01  -8.170D-02
  2  LABEL            3          30           6          17          26
     VALUE    8.755D-02   8.176D-02   6.822D-02  -6.212D-02  -5.649D-02
 .......................................................................
 SECOND ORDER
 .......................................................................
                1           2           3           4           5
 .......................................................................
  1  LABEL           30           3         150         117          46
     VALUE   -7.961D-01   3.536D-01   2.266D-01  -1.333D-01   1.328D-01
  2  LABEL            1          46          14         147          33
     VALUE   -8.571D-01   2.620D-01   1.931D-01   1.704D-01  -1.361D-01
 .......................................................................
                6           7           8           9          10
 .......................................................................
  1  LABEL           17          14         147         208          51
     VALUE   -1.192D-01  -1.184D-01   1.151D-01  -1.025D-01   8.170D-02
  2  LABEL            3          30           6          17          26
     VALUE   -8.756D-02  -8.173D-02  -6.822D-02   6.213D-02   5.649D-02
 .......................................................................

 EIGENVECTORS OF THE EFFECTIVE HAMILTONIAN

                      1          2

               -170.070249-170.064024

    1            -1.000000   0.000035
    2            -0.000035  -1.000000

 EIGENVALUES OF THE NON-SYMMETRIC EFFECTIVE HAMILTONIAN

     1     -170.07024907566050000000 + I *        0.00000000000000000000
     2     -170.06402413267010000000 + I *        0.00000000000000000000

 OVERLAP NORM MATRIX OF NON-ORTHOGONAL EIGENVECTORS

             1           2

    1    1.0000000   0.0009785
    2    0.0009785   1.0000000


 ZERO-ORDER PROPERTIES FOR STATE #   1

 DENSITY MATRIX OVER ACTIVE MO-S

             1           2           3           4           5

    1    1.9706910
    2    0.0036346   1.9572142
    3    0.0273541   0.0024994   1.0766001
    4    0.0330376  -0.0146104  -0.2745722   1.6869177
    5   -0.0012451  -0.0114711  -0.0722251  -0.0318295   0.0164590
    6    0.0333187  -0.0350687   0.1445762  -0.1229455  -0.0018420
    7   -0.0006756  -0.0244141   0.0447240   0.0108788   0.0014250
    8   -0.0142767   0.0368867  -0.0170436  -0.0385255   0.0009665
    9    0.0063966  -0.0118833   0.1250672   0.0047647  -0.0018737
   10   -0.0010930   0.0062542   0.0027861   0.0096632   0.0057656

             6           7           8           9          10

    6    1.0340220
    7   -0.0035800   0.0187948
    8   -0.0081409  -0.0097302   0.0309624
    9   -0.0110349   0.0111357   0.0178411   0.1876923
   10   -0.0016049   0.0001221  -0.0002927  -0.0049435   0.0206466

          --------------------------------
          ZERO-ORDER QDPT NATURAL ORBITALS
          --------------------------------

                      1          2          3          4          5

                    1.9752     1.9602     1.8276     1.0799     0.9133

    1  SI  1  S   0.099961   0.014483  -0.120542  -0.169922  -0.103433
    2  SI  1  S   0.094659   0.087131  -0.188716  -0.277518  -0.174023
    3  SI  1  X  -0.071223   0.332245  -0.020039  -0.089444  -0.023874
    4  SI  1  Y  -0.022402   0.068307  -0.147227   0.269914   0.316364
    5  SI  1  Z   0.013203   0.020259   0.275250   0.057667   0.149567
    6  SI  1  X   0.005532   0.142982   0.004148  -0.098874  -0.009062
    7  SI  1  Y   0.006399   0.033905  -0.164961   0.300717   0.303778
    8  SI  1  Z   0.025320   0.008399   0.292877   0.004124   0.153287
    9  SI  2  S   0.069581  -0.193582   0.039801   0.050401   0.037189
   10  SI  2  S   0.090904  -0.267897   0.083808   0.094580   0.073687
   11  SI  2  X   0.092704  -0.242289   0.117678  -0.002480   0.096044
   12  SI  2  Y   0.016667  -0.047384  -0.076796   0.096657  -0.048536
   13  SI  2  Z  -0.016145   0.068626   0.187857  -0.192413   0.148622
   14  SI  2  X   0.071362  -0.192588   0.108843  -0.028769   0.096670
   15  SI  2  Y  -0.002621  -0.035114  -0.120281   0.159310  -0.046219
   16  SI  2  Z  -0.020570   0.042813   0.264675  -0.250663   0.215717
   17  SI  3  S  -0.213316   0.068533   0.107346   0.167895  -0.086780
   18  SI  3  S  -0.180968   0.154080   0.131534   0.351236  -0.195754
   19  SI  3  X   0.124591  -0.116030  -0.008162  -0.023815  -0.097784
   20  SI  3  Y  -0.188053  -0.172460  -0.121613  -0.201413   0.128248
   21  SI  3  Z  -0.108714  -0.116498   0.093690   0.157240  -0.252632
   22  SI  3  X   0.039647  -0.090159  -0.029791   0.018797  -0.117308
   23  SI  3  Y  -0.043936  -0.067119  -0.120874  -0.201482   0.215151
   24  SI  3  Z   0.010378  -0.085774   0.135681   0.188784  -0.254790
   25  C   4  S   0.003986  -0.012475   0.003883   0.010446   0.010377
   26  C   4  S  -0.010929   0.028993  -0.006331  -0.014006  -0.012485
   27  C   4  S  -0.005077   0.034600  -0.027178  -0.080670  -0.088801
   28  C   4  X  -0.016822   0.052706  -0.021309  -0.038846  -0.047907
   29  C   4  Y   0.005410  -0.021596   0.018720   0.009799   0.029149
   30  C   4  Z   0.011322  -0.035242  -0.018127   0.060606   0.007307
   31  C   4  X  -0.015120   0.062093  -0.028680  -0.028690  -0.054750
   32  C   4  Y  -0.007474   0.015947   0.043990  -0.015576   0.040098
   33  C   4  Z   0.000442  -0.009367  -0.049450   0.077079  -0.015593
   34  C   5  S   0.006538  -0.017491   0.004771  -0.004666  -0.007381
   35  C   5  S  -0.009845   0.029538  -0.006348   0.004039   0.007859
   36  C   5  S  -0.042681   0.100778  -0.044088   0.052399   0.063745
   37  C   5  X  -0.018060   0.047620  -0.018046   0.021101   0.018274
   38  C   5  Y  -0.024517   0.067383  -0.006194  -0.006470   0.029051
   39  C   5  Z  -0.001426   0.005495  -0.031519   0.022045  -0.027784
   40  C   5  X  -0.024976   0.069022  -0.023346   0.005789  -0.001508
   41  C   5  Y  -0.015032   0.039939  -0.005540   0.002294   0.039425
   42  C   5  Z   0.006186  -0.007023  -0.060782   0.047058  -0.045532
   43  C   6  S   0.068390   0.026281   0.008562   0.023231   0.001593
   44  C   6  S  -0.121366  -0.042851  -0.018020  -0.040618   0.006799
   45  C   6  S  -0.272442  -0.131615  -0.036082  -0.144351  -0.044376
   46  C   6  X  -0.123326  -0.039623  -0.007514  -0.026750   0.025450
   47  C   6  Y   0.411114   0.158273   0.049562   0.141632  -0.013286
   48  C   6  Z   0.107169   0.044742  -0.003695   0.019038   0.030773
   49  C   6  X  -0.052516  -0.000358   0.016066  -0.021868   0.006495
   50  C   6  Y   0.163081   0.086002   0.043096   0.094496   0.008327
   51  C   6  Z   0.031979   0.035036  -0.014132  -0.021369   0.057352
   52  C   7  S  -0.019716   0.011191   0.001752   0.012591  -0.011669
   53  C   7  S   0.026684  -0.014973  -0.010730  -0.017862   0.018737
   54  C   7  S   0.131675  -0.086675   0.025656  -0.087699   0.077087
   55  C   7  X  -0.082700   0.049346   0.004138   0.052549  -0.033295
   56  C   7  Y   0.004031   0.024934   0.009289   0.020758  -0.032058
   57  C   7  Z   0.062282  -0.015750  -0.023827  -0.063760   0.059493
   58  C   7  X  -0.068595   0.046168  -0.003212   0.028279   0.002053
   59  C   7  Y   0.008451   0.027170   0.018686   0.041923  -0.056568
   60  C   7  Z   0.051397  -0.006108   0.000698  -0.063045   0.061798
   61  H   8  S  -0.000003  -0.001690  -0.028065   0.031882  -0.019169
   62  H   8  S   0.008374  -0.020511  -0.023826   0.046694  -0.009702
   63  H   9  S  -0.004183   0.009710   0.011969  -0.015820   0.008861
   64  H   9  S   0.006578  -0.011508  -0.002029   0.003464   0.011901
   65  H  10  S   0.005659  -0.017587   0.018375  -0.001173   0.021468
   66  H  10  S   0.006262  -0.009508   0.025999   0.004272   0.030676
   67  H  11  S   0.006882  -0.018627   0.022791  -0.020592   0.005092
   68  H  11  S   0.010114  -0.024566   0.035144  -0.039369  -0.003775
   69  H  12  S  -0.004512   0.012426   0.009468  -0.008283   0.013206
   70  H  12  S   0.007538  -0.011263  -0.000953  -0.001870   0.005355
   71  H  13  S   0.001698  -0.004525  -0.029473   0.028346  -0.025498
   72  H  13  S   0.004423  -0.022400  -0.031448   0.038169  -0.027921
   73  H  14  S  -0.021518  -0.018307  -0.001757  -0.000129  -0.002858
   74  H  14  S  -0.027496  -0.007396   0.011505   0.009084  -0.029104
   75  H  15  S   0.006030   0.007209   0.015784   0.028763  -0.035568
   76  H  15  S  -0.001195   0.011836   0.035525   0.043521  -0.050197
   77  H  16  S  -0.005058   0.020334  -0.014166  -0.009133   0.023720
   78  H  16  S  -0.016882   0.036467  -0.023371   0.004731   0.011805
   79  H  17  S   0.030889   0.022993  -0.005483   0.004387   0.034924
   80  H  17  S   0.075372   0.036965  -0.011273   0.037599   0.030606
   81  H  18  S   0.035749   0.013358   0.017495   0.030155  -0.027028
   82  H  18  S   0.079172   0.028820   0.028261   0.057619  -0.044379
   83  H  19  S   0.035885   0.003509  -0.005295  -0.005459  -0.006949
   84  H  19  S   0.082925   0.023230   0.013662   0.013072  -0.022027

                      6          7          8          9         10

                    0.1721     0.0318     0.0234     0.0118     0.0047

    1  SI  1  S   0.044859  -0.154102  -0.069253  -0.201016   0.021565
    2  SI  1  S   0.104757  -0.486278  -0.212154  -0.629085   0.237885
    3  SI  1  X  -0.017343   0.599317   0.161245  -0.230466   0.001182
    4  SI  1  Y   0.196556   0.024666  -0.130087  -0.174744  -0.516512
    5  SI  1  Z  -0.415911  -0.129295  -0.087653  -0.273070  -0.417060
    6  SI  1  X  -0.054148   0.713633   0.145048  -0.379930  -0.508392
    7  SI  1  Y   0.249941   0.032349  -0.172766  -0.222089  -0.086396
    8  SI  1  Z  -0.346932  -0.115531  -0.056247  -0.381252   0.155710
    9  SI  2  S   0.000684   0.305360   0.095078   0.073045  -0.004376
   10  SI  2  S   0.054937   1.024423   0.307096   0.093567  -0.064114
   11  SI  2  X   0.101575   0.420841   0.133254   0.233103  -0.205091
   12  SI  2  Y  -0.133331   0.126399   0.041271  -0.067339   0.172926
   13  SI  2  Z   0.342857  -0.077802  -0.036722  -0.016628   0.080552
   14  SI  2  X   0.082962   0.375084   0.056015  -0.051673  -0.588267
   15  SI  2  Y  -0.197607   0.043493   0.049074  -0.509276   1.201933
   16  SI  2  Z   0.521257  -0.133016  -0.019689  -0.102838   0.765861
   17  SI  3  S   0.051993  -0.075085   0.244045   0.192491   0.001935
   18  SI  3  S   0.129102  -0.225391   0.460038   0.707350   0.040464
   19  SI  3  X   0.089637   0.056451  -0.186447  -0.410101  -0.077335
   20  SI  3  Y  -0.077130  -0.109530   0.544293  -0.362082  -0.179210
   21  SI  3  Z   0.214230  -0.053725   0.148506  -0.352374  -0.035448
   22  SI  3  X   0.030463   0.160336  -0.048706  -0.297849  -0.582157
   23  SI  3  Y  -0.078589  -0.037540   0.408514  -0.164026   0.135098
   24  SI  3  Z   0.255826   0.082723  -0.124170  -0.486684   0.095684
   25  C   4  S   0.003703   0.028091   0.008511  -0.016177   0.058296
   26  C   4  S   0.004723  -0.031243  -0.008507  -0.026734   0.024115
   27  C   4  S  -0.069979  -0.226056  -0.079438   0.304279  -0.986758
   28  C   4  X  -0.020408  -0.125665  -0.035473   0.042139  -0.169001
   29  C   4  Y   0.024232   0.060769   0.016295  -0.028148   0.089911
   30  C   4  Z  -0.037497   0.085403   0.025411  -0.044895   0.121425
   31  C   4  X  -0.049292  -0.119015  -0.043304   0.184809  -0.399577
   32  C   4  Y   0.090803   0.013623   0.016446   0.042136   0.182287
   33  C   4  Z  -0.080473   0.065331   0.029086  -0.049086   0.322342
   34  C   5  S  -0.003032   0.013397   0.005998   0.024847  -0.039273
   35  C   5  S   0.004287  -0.000554  -0.004123   0.016436  -0.033409
   36  C   5  S   0.016165  -0.168813  -0.045953  -0.372177   0.794694
   37  C   5  X   0.004923  -0.037725  -0.019220  -0.083081   0.105691
   38  C   5  Y   0.030307  -0.070931  -0.029630  -0.099156   0.109235
   39  C   5  Z  -0.038282  -0.015732  -0.003520  -0.006659   0.001750
   40  C   5  X  -0.015557  -0.104410  -0.031278  -0.120457   0.226788
   41  C   5  Y   0.026869  -0.065866  -0.030430  -0.174120   0.237449
   42  C   5  Z  -0.125137   0.027352   0.003062   0.026030  -0.221586
   43  C   6  S   0.010219  -0.028428   0.089436  -0.007078   0.004432
   44  C   6  S  -0.013423   0.106066  -0.455464   0.081078   0.091590
   45  C   6  S  -0.078460   0.126487  -0.117320  -0.109490  -0.311011
   46  C   6  X  -0.020267   0.048060  -0.209680   0.031353   0.077283
   47  C   6  Y   0.059766  -0.206438   0.733345  -0.057270  -0.095777
   48  C   6  Z  -0.002428  -0.057026   0.192476  -0.001722  -0.023856
   49  C   6  X  -0.011905   0.009673  -0.005630   0.055251  -0.087219
   50  C   6  Y   0.059467  -0.016294  -0.073994   0.036887   0.225750
   51  C   6  Z  -0.057573   0.031438   0.055523   0.056839  -0.180213
   52  C   7  S   0.004966   0.007611   0.016174   0.010663  -0.028537
   53  C   7  S  -0.014283  -0.007858  -0.004155   0.010649  -0.016676
   54  C   7  S   0.008015  -0.025575  -0.168624  -0.200446   0.461606
   55  C   7  X   0.015162   0.034506   0.071087   0.071116  -0.095449
   56  C   7  Y   0.008893   0.026282  -0.020285   0.023874  -0.028365
   57  C   7  Z  -0.030791  -0.005768  -0.044986  -0.005613   0.042813
   58  C   7  X  -0.038542   0.038107   0.133650   0.105015  -0.084165
   59  C   7  Y   0.014630   0.025790  -0.091234   0.084855  -0.105278
   60  C   7  Z  -0.045642  -0.016374  -0.060708   0.016267   0.187453
   61  H   8  S  -0.042486   0.012953   0.006093  -0.016880   0.032928
   62  H   8  S  -0.048521   0.035720   0.000641  -0.040268  -0.106832
   63  H   9  S   0.023440  -0.005820  -0.002098  -0.001121   0.004035
   64  H   9  S  -0.013328   0.030994  -0.006482  -0.046032  -0.074335
   65  H  10  S   0.023715   0.036527   0.011201  -0.009302   0.053592
   66  H  10  S   0.022537   0.049837   0.004348   0.043855   0.000322
   67  H  11  S   0.019846   0.021744   0.008889   0.036158  -0.041326
   68  H  11  S   0.007760  -0.000795  -0.005039  -0.008414  -0.098128
   69  H  12  S   0.018923  -0.001958  -0.000559   0.010308   0.003869
   70  H  12  S  -0.017170   0.038645  -0.004351  -0.026177  -0.136482
   71  H  13  S  -0.042918   0.012914   0.006800   0.021499  -0.026545
   72  H  13  S  -0.039010  -0.003821  -0.002185  -0.094299   0.162588
   73  H  14  S   0.004602  -0.006813   0.038276  -0.015477  -0.018428
   74  H  14  S   0.005633  -0.046704  -0.023235   0.027841  -0.018469
   75  H  15  S   0.013384   0.013003  -0.016624   0.005710  -0.026835
   76  H  15  S   0.017168   0.005654  -0.034334  -0.053205   0.061047
   77  H  16  S  -0.013573   0.009920   0.016005   0.039583  -0.002440
   78  H  16  S   0.013309  -0.024497  -0.028466   0.046357  -0.043541
   79  H  17  S  -0.009248  -0.014644   0.023853   0.041385   0.042999
   80  H  17  S   0.003970  -0.072031  -0.050135   0.059566   0.235639
   81  H  18  S   0.020014  -0.003608   0.010764  -0.007710  -0.004806
   82  H  18  S   0.005031   0.025178  -0.037264  -0.018227  -0.136372
   83  H  19  S   0.004744   0.000708   0.016414  -0.012023  -0.030110
   84  H  19  S   0.014619  -0.000779  -0.053278   0.039411  -0.057807


                   ------------------------------------------
                   properties for the zero-order QDPT density
                   ------------------------------------------

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -569.4836582830
                TWO ELECTRON ENERGY =     227.9292848548
           NUCLEAR REPULSION ENERGY =     171.9211726550
                                      ------------------
                       TOTAL ENERGY =    -169.6332007732

 ELECTRON-ELECTRON POTENTIAL ENERGY =     227.9292848548
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -732.7240240919
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     171.9211726550
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -332.8735665821
               TOTAL KINETIC ENERGY =     163.2403658089
                 VIRIAL RATIO (V/T) =       2.0391620965

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.000001   0.000003   0.000000  -0.000001  -0.002059
    2             0.000110   0.000000   0.000077   0.000000   0.117831
    3             0.000000  -0.000039   0.000000   0.000078   0.001734
    4             1.999729   0.000000   0.000000   0.000000   0.967985
    5            -0.000001   0.000000   1.999736   0.000000   0.518674
    6             0.000000   1.999674   0.000000  -0.000001   0.000569
    7             0.000000   0.000004   0.000000   1.999736   0.001263
    8             0.000057   0.000000   0.000000   0.000000   0.093712
    9             0.000047   0.000000   0.000000   0.000000   0.079022
   10             0.000057   0.000000   0.000000   0.000000   0.088513
   11             0.000000   0.000000   0.000063   0.000000   0.045849
   12             0.000000   0.000000   0.000058   0.000000   0.038526
   13             0.000000   0.000000   0.000064   0.000000   0.047735
   14             0.000000   0.000000   0.000000   0.000061   0.000088
   15             0.000000   0.000000   0.000000   0.000066   0.000128
   16             0.000000   0.000000   0.000000   0.000060   0.000137
   17             0.000000   0.000114   0.000000   0.000000   0.000081
   18             0.000000   0.000122   0.000000   0.000000   0.000101
   19             0.000000   0.000121   0.000000   0.000000   0.000112

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.009303   0.002515   0.012696   0.829043   0.044832
    2             0.001263   0.018634   0.002020   0.314703   0.338299
    3             0.073432  -0.000027  -0.045117   0.505905   0.054230
    4             0.003659   0.532288   0.000296   0.069288   0.593816
    5            -0.000029   0.982177   0.000578   0.077928   0.420180
    6             0.035241   0.000014   1.326664   0.014189   0.011389
    7             1.450443   0.001570   0.052380   0.080101   0.049474
    8             0.000379   0.057721   0.000042   0.002931  -0.000178
    9             0.000375   0.063691   0.000026   0.006378   0.272993
   10             0.000315   0.050975   0.000021   0.015169   0.007103
   11             0.000004   0.089023   0.000085   0.020635   0.002586
   12             0.000001   0.102322   0.000045   0.003751   0.179293
   13             0.000004   0.098664   0.000051   0.007607   0.001056
   14             0.129869   0.000151   0.009858   0.002697   0.000744
   15             0.141547   0.000191   0.003921   0.008292   0.000219
   16             0.132969   0.000084   0.005424   0.025852   0.014569
   17             0.007042  -0.000002   0.206673   0.013658   0.005672
   18             0.009737   0.000000   0.211727   0.001164   0.003337
   19             0.004445   0.000008   0.212611   0.000711   0.000384

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1            -0.003326   0.014669  -0.003566   0.017568   0.000257
    2             0.025985   0.020835   0.018498   0.136962   0.041969
    3             0.037011   0.016335   0.039025   0.055758   0.031185
    4             0.551917   0.348565   0.059334   0.690911   0.221497
    5             0.141790   0.098772   0.052013   0.201567   0.769943
    6             0.263594   0.397922   0.646496   0.103346   0.048315
    7             0.171949   0.272846   0.370348   0.119766   0.089962
    8             0.117542   0.138558   0.017232   0.129462   0.093797
    9             0.006410   0.007916   0.012764   0.165828   0.000237
   10             0.279163   0.116577   0.005789   0.129658   0.070246
   11             0.075021   0.027643   0.006434   0.023890   0.446270
   12             0.002479   0.003789   0.009708   0.001801   0.055699
   13             0.028915   0.044382   0.014647   0.092971   0.052397
   14             0.036986   0.074999   0.142333   0.003983   0.008548
   15             0.037211   0.109138   0.006021   0.043022   0.017281
   16             0.027160   0.009660   0.113148   0.004182   0.015940
   17             0.017001   0.022593   0.291641   0.047952   0.020322
   18             0.123273   0.189839   0.015471   0.012802   0.001320
   19             0.059916   0.084965   0.182663   0.018571   0.014815

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.001933   0.003164   0.034775   0.314343   0.008754
    2             0.012364   0.004317   0.029737   0.059114   0.457862
    3             0.007219   0.008583   0.018838   0.373943   0.002587
    4             0.237448   0.006154   0.043993   0.058289   0.582610
    5             0.866208   0.016077   0.077260   0.024282   0.736767
    6             0.015454   0.311407   0.357074   0.067123   0.000756
    7             0.019218   0.802979   0.609674   0.870384   0.003570
    8             0.083657   0.002367   0.011050   0.004509   0.030920
    9             0.100733   0.000244   0.002014   0.000379   0.060367
   10             0.000449   0.000111   0.004453   0.005333   0.001342
   11             0.000827   0.005348   0.026891   0.010951   0.006078
   12             0.283250   0.003060   0.010528   0.003293   0.074941
   13             0.351229   0.001385   0.005733   0.000957   0.032156
   14             0.001108   0.017428   0.316960   0.030165   0.000127
   15             0.004027   0.252346   0.121004   0.038092   0.000148
   16             0.002963   0.330197   0.034719   0.066810   0.000292
   17             0.006795   0.138538   0.006264   0.011448   0.000252
   18             0.000676   0.093967   0.119954   0.010803   0.000015
   19             0.004442   0.002329   0.169079   0.049779   0.000455

                     21         22         23         24         25

                  1.975174   1.960241   1.827602   1.079897   0.913282

    1             0.087267   0.690994   0.979158   0.464312   0.437481
    2             0.119493   0.757584   0.531162   0.223424   0.115957
    3             0.676490   0.391278   0.329641   0.348768   0.355065
    4            -0.000043  -0.001889  -0.011910   0.001653   0.000269
    5            -0.002664  -0.013507  -0.012304  -0.003244  -0.001488
    6             1.122050   0.134170  -0.000206   0.026183  -0.004713
    7            -0.004523  -0.007006  -0.000427   0.004391  -0.001674
    8             0.000086   0.000454   0.002391   0.002849   0.000568
    9             0.000076   0.000433   0.000403   0.000483   0.000273
   10             0.000150   0.001255   0.001576   0.000033   0.001278
   11             0.000219   0.001708   0.002540   0.001521   0.000060
   12             0.000197   0.001027   0.000255   0.000170   0.000184
   13             0.000061   0.000635   0.002737   0.001763   0.001458
   14             0.002148   0.000796  -0.000213  -0.000061   0.000592
   15             0.000234   0.000393   0.000679   0.002633   0.003232
   16             0.000437   0.002045   0.000803   0.000206   0.000940
   17            -0.009325   0.000591   0.000051   0.000859   0.002359
   18            -0.007321   0.000119   0.000998   0.003622   0.001557
   19            -0.009857  -0.000840   0.000268   0.000332  -0.000117

                     26         27         28         29         30

                  0.172065   0.031775   0.023408   0.011844   0.004712

    1             0.074900   0.016514   0.001345   0.004103   0.001327
    2             0.074117   0.011796   0.000856   0.001812   0.002684
    3             0.025540   0.001354   0.011371   0.005974   0.000843
    4            -0.002486   0.000649   0.000024  -0.000044  -0.000119
    5            -0.002110   0.000126   0.000007  -0.000009  -0.000097
    6            -0.000070   0.001175   0.010105  -0.000007   0.000100
    7             0.000036  -0.000008  -0.000270  -0.000039  -0.000037
    8             0.000590   0.000036   0.000001   0.000009  -0.000034
    9             0.000116   0.000015   0.000000   0.000010  -0.000025
   10             0.000199   0.000110   0.000005  -0.000007   0.000012
   11             0.000121   0.000017   0.000002   0.000015   0.000029
   12             0.000098  -0.000014   0.000000  -0.000013   0.000037
   13             0.000642   0.000003   0.000001  -0.000022  -0.000027
   14             0.000013  -0.000034   0.000033   0.000003   0.000006
   15             0.000101   0.000009   0.000014  -0.000004  -0.000007
   16             0.000054  -0.000004  -0.000005   0.000038   0.000006
   17             0.000037   0.000045  -0.000024   0.000031   0.000038
   18             0.000130  -0.000012  -0.000023   0.000004  -0.000015
   19             0.000037   0.000000  -0.000033  -0.000010  -0.000009

 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
 IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
 THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  SI  1  S     0.76851     0.71118
              2  SI  1  S     0.76030     0.62952
              3  SI  1  X     0.51680     0.47969
              4  SI  1  Y     0.43872     0.43660
              5  SI  1  Z     0.42135     0.41040
              6  SI  1  X     0.20363     0.42282
              7  SI  1  Y     0.45293     0.45969
              8  SI  1  Z     0.48005     0.54500
              9  SI  2  S     0.69669     0.56098
             10  SI  2  S     0.47915     0.41947
             11  SI  2  X     0.56603     0.54415
             12  SI  2  Y     0.47646     0.47879
             13  SI  2  Z     0.41206     0.41043
             14  SI  2  X     0.24131     0.39069
             15  SI  2  Y     0.13441     0.29408
             16  SI  2  Z     0.43337     0.43702
             17  SI  3  S     0.71402     0.59659
             18  SI  3  S     0.60338     0.47631
             19  SI  3  X     0.46067     0.45039
             20  SI  3  Y     0.48805     0.48659
             21  SI  3  Z     0.40736     0.39948
             22  SI  3  X     0.13476     0.30313
             23  SI  3  Y     0.21498     0.35482
             24  SI  3  Z     0.30379     0.38666
             25  C   4  S     1.99943     1.98944
             26  C   4  S     0.67359     0.59483
             27  C   4  S     0.86005     0.47295
             28  C   4  X     0.89517     0.80338
             29  C   4  Y     0.91494     0.81900
             30  C   4  Z     0.89714     0.80815
             31  C   4  X     0.24350     0.38408
             32  C   4  Y     0.22892     0.35535
             33  C   4  Z     0.24114     0.37766
             34  C   5  S     1.99943     1.98952
             35  C   5  S     0.67379     0.59720
             36  C   5  S     0.85498     0.47428
             37  C   5  X     0.90531     0.80962
             38  C   5  Y     0.91121     0.83269
             39  C   5  Z     0.90287     0.80508
             40  C   5  X     0.20971     0.35688
             41  C   5  Y     0.27313     0.40803
             42  C   5  Z     0.21821     0.35149
             43  C   6  S     1.99945     1.98941
             44  C   6  S     0.67799     0.59768
             45  C   6  S     0.83186     0.47543
             46  C   6  X     0.90160     0.80485
             47  C   6  Y     0.88720     0.81134
             48  C   6  Z     0.90456     0.80491
             49  C   6  X     0.22143     0.35125
             50  C   6  Y     0.26134     0.41778
             51  C   6  Z     0.20260     0.34413
             52  C   7  S     1.99944     1.98952
             53  C   7  S     0.67348     0.59740
             54  C   7  S     0.85413     0.47583
             55  C   7  X     0.91178     0.82863
             56  C   7  Y     0.90531     0.80583
             57  C   7  Z     0.89981     0.80998
             58  C   7  X     0.24178     0.39179
             59  C   7  Y     0.22057     0.34757
             60  C   7  Z     0.24981     0.38192
             61  H   8  S     0.51088     0.49786
             62  H   8  S     0.27983     0.37140
             63  H   9  S     0.51301     0.49695
             64  H   9  S     0.26820     0.37084
             65  H  10  S     0.51154     0.49541
             66  H  10  S     0.26834     0.37064
             67  H  11  S     0.51397     0.49968
             68  H  11  S     0.27986     0.37814
             69  H  12  S     0.51365     0.49722
             70  H  12  S     0.26084     0.36894
             71  H  13  S     0.51185     0.49805
             72  H  13  S     0.27535     0.37305
             73  H  14  S     0.51278     0.49699
             74  H  14  S     0.26661     0.37159
             75  H  15  S     0.51242     0.49814
             76  H  15  S     0.27753     0.37488
             77  H  16  S     0.51389     0.49890
             78  H  16  S     0.27479     0.37659
             79  H  17  S     0.51339     0.49755
             80  H  17  S     0.27732     0.37672
             81  H  18  S     0.51390     0.49921
             82  H  18  S     0.27946     0.37498
             83  H  19  S     0.51543     0.50069
             84  H  19  S     0.27975     0.37621

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1           2           3           4           5

    1    3.5030914
    2    0.3756975   2.8457863
    3    0.3330118  -0.0476722   2.7984171
    4   -0.0232199   0.2225700   0.0006670   5.7630667
    5   -0.0510379   0.2192385   0.0012655  -0.0882580   5.8025003
    6   -0.0473651   0.0015388   0.2255258  -0.0000481  -0.0000144
    7   -0.0528022   0.0017591   0.1926638  -0.0000063  -0.0000152
    8    0.0005063  -0.0381588  -0.0000517   0.3549970   0.0020936
    9    0.0003266  -0.0210182  -0.0000318   0.3557091   0.0018862
   10    0.0004554  -0.0256070  -0.0000002   0.3622692   0.0000609
   11    0.0015001  -0.0307366  -0.0000063   0.0013513   0.3512480
   12    0.0012462  -0.0234621  -0.0000072   0.0021255   0.3520650
   13    0.0000942  -0.0406308  -0.0000311   0.0025565   0.3576014
   14   -0.0006638   0.0000288  -0.0246686   0.0000000  -0.0000001
   15   -0.0009382  -0.0000119  -0.0394391   0.0000000   0.0000000
   16    0.0017900  -0.0000146  -0.0232073   0.0000000   0.0000000
   17    0.0012997  -0.0000319  -0.0221402   0.0000011   0.0000000
   18    0.0001725   0.0000280  -0.0408729  -0.0000028  -0.0000001
   19   -0.0008603   0.0001630  -0.0264182   0.0001052  -0.0000005

             6           7           8           9          10

    6    5.7012145
    7   -0.0635163   5.8157422
    8    0.0000048   0.0000000   0.5079038
    9    0.0000017   0.0000000  -0.0174893   0.4778645
   10    0.0000001   0.0000000  -0.0192101  -0.0160762   0.4775484
   11    0.0000000   0.0000000   0.0000118   0.0000325   0.0003899
   12    0.0000000   0.0000001  -0.0000127  -0.0000092   0.0000440
   13    0.0000003   0.0000000   0.0001112  -0.0000083   0.0000094
   14    0.0017543   0.3538666   0.0000000   0.0000000   0.0000000
   15    0.0008634   0.3594084   0.0000000   0.0000000   0.0000000
   16    0.0007610   0.3448444   0.0000000   0.0000000   0.0000000
   17    0.3507989   0.0007676   0.0000000   0.0000001   0.0000000
   18    0.3626036   0.0014798   0.0000001  -0.0000002   0.0000000
   19    0.3538892   0.0019194   0.0000012   0.0000214   0.0000006

            11          12          13          14          15

   11    0.5061747
   12   -0.0168890   0.4747520
   13   -0.0192452  -0.0153671   0.5021136
   14    0.0000000   0.0000000   0.0000000   0.4836901
   15    0.0000000   0.0000000   0.0000000  -0.0165865   0.5036294
   16    0.0000000   0.0000000   0.0000000  -0.0180557  -0.0180656
   17    0.0000000   0.0000000   0.0000000  -0.0000089   0.0000663
   18    0.0000000   0.0000000   0.0000000   0.0000428   0.0009547
   19    0.0000000   0.0000000   0.0000000  -0.0000091   0.0000600

            16          17          18          19

   16    0.5005313
   17    0.0000840   0.4968860
   18    0.0000279  -0.0169613   0.5038700
   19   -0.0000106  -0.0200556  -0.0179750   0.5043451

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 SI            4.042304   -0.042304         4.094893   -0.094893
    2 SI            3.439466    0.560534         3.535603    0.464397
    3 SI            3.327004    0.672996         3.453966    0.546034
    4 C             6.953884   -0.953884         6.604836   -0.604836
    5 C             6.948633   -0.948633         6.624798   -0.624798
    6 C             6.888013   -0.888013         6.596794   -0.596794
    7 C             6.956111   -0.956111         6.628470   -0.628470
    8 H             0.790707    0.209293         0.869266    0.130734
    9 H             0.781209    0.218791         0.867782    0.132218
   10 H             0.779884    0.220116         0.866055    0.133945
   11 H             0.793831    0.206169         0.877818    0.122182
   12 H             0.774485    0.225515         0.866169    0.133831
   13 H             0.787204    0.212796         0.871105    0.128895
   14 H             0.779390    0.220610         0.868577    0.131423
   15 H             0.789941    0.210059         0.873019    0.126981
   16 H             0.788685    0.211315         0.875490    0.124510
   17 H             0.790706    0.209294         0.874265    0.125735
   18 H             0.793367    0.206633         0.874196    0.125804
   19 H             0.795176    0.204824         0.876897    0.123103

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  2.306  1.269        1   3  2.421  0.934        2   4  1.900  0.766
    2   5  1.905  0.766        3   6  1.960  0.742        3   7  1.912  0.749
    4   8  1.089  0.924        4   9  1.083  0.925        4  10  1.083  0.923
    5  11  1.085  0.923        5  12  1.081  0.921        5  13  1.088  0.923
    6  17  1.085  0.922        6  18  1.083  0.927        6  19  1.084  0.926
    7  14  1.085  0.922        7  15  1.085  0.925        7  16  1.085  0.920

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 SI                3.465       2.181       1.284
    2 SI                3.434       2.808       0.626
    3 SI                3.315       2.434       0.881
    4 C                 3.506       3.510      -0.004
    5 C                 3.482       3.493      -0.011
    6 C                 3.568       3.493       0.074
    7 C                 3.488       3.487       0.001
    8 H                 0.910       0.905       0.005
    9 H                 0.914       0.913       0.001
   10 H                 0.912       0.910       0.002
   11 H                 0.911       0.909       0.002
   12 H                 0.910       0.909       0.001
   13 H                 0.909       0.904       0.005
   14 H                 0.910       0.909       0.001
   15 H                 0.909       0.903       0.006
   16 H                 0.909       0.908       0.002
   17 H                 0.913       0.909       0.003
   18 H                 0.912       0.907       0.005
   19 H                 0.913       0.913       0.000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                -1.008089    2.125457   -0.000997        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.055547    0.766915    0.931811    1.208104
 ...... END OF PROPERTY EVALUATION ......

 CPU        TIME:   STEP =      0.20 ,  TOTAL =     1383.9 SECONDS (   23.1 MIN)
 WALL CLOCK TIME:   STEP =      0.21 ,  TOTAL =      725.0 SECONDS (   12.1 MIN)
 CPU UTILIZATION:   STEP =     96.11%,  TOTAL =     190.88%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.06 ,  TOTAL =     1383.9 SECONDS (   23.1 MIN)
 WALL CLOCK TIME:   STEP =      0.08 ,  TOTAL =      725.1 SECONDS (   12.1 MIN)
 CPU UTILIZATION:   STEP =     78.18%,  TOTAL =     190.86%

 RADIATIVE TRANSITION MOMENT BETWEEN STATE #   1 AND STATE #   2
                                 X           Y           Z          NORM
 TRANSITION DIPOLE      =    0.482657    0.054047    0.021655    0.486156 E*BOHR
 DIPOLE VELOCITY  =    0.017546   -0.011480    0.019251    0.028465 E/BOHR


 ZERO-ORDER PROPERTIES FOR STATE #   2

 DENSITY MATRIX OVER ACTIVE MO-S

             1           2           3           4           5

    1    1.9732873
    2    0.0026049   1.9548469
    3   -0.0206844   0.0212350   1.7857557
    4    0.0204316  -0.0141444   0.1527932   1.7735932
    5   -0.0040465   0.0116543   0.0365986   0.0114814   0.0215434
    6   -0.0012269  -0.0156266  -0.0657419   0.0601475   0.0044751
    7    0.0007304   0.0262975  -0.0292708  -0.0233208   0.0038806
    8    0.0052248  -0.0309738   0.0206569   0.0423945   0.0012665
    9   -0.0011407   0.0009825  -0.1565658   0.0642159  -0.0041354
   10    0.0012566  -0.0071598   0.0033430  -0.0008132   0.0048173

             6           7           8           9          10

    6    0.3404782
    7   -0.0089483   0.0323896
    8   -0.0027401  -0.0126904   0.0309488
    9    0.0451167   0.0057351   0.0000083   0.0657454
   10   -0.0057368  -0.0007844  -0.0001496   0.0018917   0.0214116

 OVERLAP MATRIX OF STATE 1 NO-S WITH STATE    2 NO-S

             1           2           3           4           5

    1   -0.9926163  -0.0822161   0.0857860  -0.0102697  -0.0185524
    2    0.0564466  -0.9628053  -0.2576702   0.0280563   0.0166539
    3    0.0190452  -0.0570425   0.3292649   0.8952227   0.2840938
    4    0.0875978  -0.1892641   0.6693933  -0.0349882  -0.7038127
    5   -0.0547567   0.1528972  -0.5736783   0.4029150  -0.6347970
    6    0.0181461  -0.0436550   0.1438311  -0.1776249   0.1379510
    7    0.0043285  -0.0267868  -0.0809920   0.0110415  -0.0080086
    8   -0.0009348   0.0032980  -0.0461194   0.0187027  -0.0111366
    9   -0.0037473  -0.0125604   0.0259299  -0.0033092   0.0247232
   10   -0.0113772   0.0316589  -0.1029115   0.0456710   0.0227974

             6           7           8           9          10

    1   -0.0026491   0.0074560   0.0044051  -0.0074284  -0.0027197
    2    0.0252182  -0.0396690  -0.0032475   0.0024482   0.0116266
    3    0.0498549   0.0537172  -0.0013147  -0.0202851  -0.0071328
    4   -0.0585889   0.0272468   0.0513155  -0.0201571   0.0680236
    5    0.2443417   0.1188009  -0.0714496   0.0168187   0.0022677
    6    0.7390811   0.5896810  -0.0017386  -0.1057611   0.1460941
    7   -0.5805585   0.7563548  -0.0613885  -0.2164153  -0.1810887
    8    0.0249730   0.1091662   0.9104008   0.2946265  -0.2630819
    9   -0.1052163   0.2194348  -0.2445500   0.9057450   0.2431724
   10   -0.1968573   0.0276423   0.3159494  -0.1834075   0.9014947

          --------------------------------
          ZERO-ORDER QDPT NATURAL ORBITALS
          --------------------------------

                      1          2          3          4          5

                    1.9759     1.9593     1.9364     1.6440     0.3386

    1  SI  1  S   0.120462  -0.032589   0.233049  -0.050267  -0.004421
    2  SI  1  S   0.121405   0.009158   0.418137  -0.068482   0.010751
    3  SI  1  X  -0.078676   0.274687   0.119270  -0.007143  -0.052222
    4  SI  1  Y  -0.055238   0.126765  -0.204211  -0.205324   0.050326
    5  SI  1  Z  -0.010825   0.074772  -0.206253   0.133704  -0.190767
    6  SI  1  X   0.012830   0.081116   0.096281   0.019044  -0.084291
    7  SI  1  Y  -0.030409   0.109250  -0.257119  -0.227760   0.104895
    8  SI  1  Z   0.000383   0.069287  -0.231227   0.135114  -0.210610
    9  SI  2  S   0.074354  -0.170282  -0.154489   0.007667  -0.000243
   10  SI  2  S   0.097662  -0.246192  -0.295066   0.028901  -0.005691
   11  SI  2  X   0.105160  -0.223560  -0.173128   0.078486  -0.091671
   12  SI  2  Y   0.010741  -0.030559  -0.072578  -0.087601   0.107497
   13  SI  2  Z  -0.009820   0.051106   0.050202   0.175937  -0.234002
   14  SI  2  X   0.086436  -0.196770  -0.086934   0.089944  -0.112321
   15  SI  2  Y  -0.028780   0.021479  -0.194040  -0.185294   0.188009
   16  SI  2  Z  -0.017927   0.043866  -0.019807   0.219998  -0.296449
   17  SI  3  S  -0.226519   0.076103  -0.064877   0.134077   0.138000
   18  SI  3  S  -0.207755   0.189604  -0.117797   0.203144   0.326103
   19  SI  3  X   0.139205  -0.135034   0.069652   0.052065   0.074240
   20  SI  3  Y  -0.165693  -0.209081   0.073495  -0.169691  -0.200194
   21  SI  3  Z  -0.100461  -0.137597   0.029234   0.216663   0.280578
   22  SI  3  X   0.056587  -0.127581   0.099167   0.049126   0.095950
   23  SI  3  Y  -0.035775  -0.072367   0.000964  -0.216091  -0.251695
   24  SI  3  Z   0.012177  -0.094094  -0.009275   0.259095   0.307909
   25  C   4  S   0.002560  -0.007142  -0.025495  -0.003881   0.001863
   26  C   4  S  -0.010870   0.023125   0.028844   0.001109   0.001388
   27  C   4  S   0.015647  -0.016070   0.228808   0.050905  -0.030332
   28  C   4  X  -0.012042   0.032789   0.100704   0.009242   0.001626
   29  C   4  Y   0.003337  -0.013108  -0.046185   0.003325  -0.011045
   30  C   4  Z   0.005980  -0.018733  -0.073659  -0.035873   0.041702
   31  C   4  X  -0.008586   0.037971   0.118229   0.010292   0.002353
   32  C   4  Y  -0.010213   0.022458  -0.030964   0.031500  -0.033970
   33  C   4  Z  -0.009045   0.011849  -0.078927  -0.071069   0.074973
   34  C   5  S   0.008737  -0.019181   0.002319   0.007763  -0.001643
   35  C   5  S  -0.011581   0.028197   0.007197  -0.005745  -0.001544
   36  C   5  S  -0.066126   0.134818  -0.081515  -0.093188   0.037881
   37  C   5  X  -0.024690   0.053157  -0.008919  -0.025637   0.012908
   38  C   5  Y  -0.030389   0.068417   0.011970  -0.012822  -0.012792
   39  C   5  Z  -0.002339   0.005353   0.009022  -0.024242   0.037078
   40  C   5  X  -0.032405   0.072975   0.012050  -0.029286   0.017238
   41  C   5  Y  -0.022553   0.049185  -0.020067  -0.023849  -0.008491
   42  C   5  Z   0.006529  -0.009724   0.014068  -0.050528   0.056312
   43  C   6  S   0.064018   0.036717  -0.019004   0.006522   0.014655
   44  C   6  S  -0.114619  -0.058750   0.027549  -0.016894  -0.026867
   45  C   6  S  -0.244877  -0.196854   0.142151  -0.008838  -0.080951
   46  C   6  X  -0.119811  -0.048143   0.000247  -0.019732  -0.034335
   47  C   6  Y   0.386902   0.215375  -0.095154   0.048728   0.099991
   48  C   6  Z   0.100364   0.061478  -0.028954  -0.018525  -0.006366
   49  C   6  X  -0.049823  -0.008717   0.015342   0.014745  -0.030058
   50  C   6  Y   0.146115   0.123035  -0.084956   0.034351   0.063964
   51  C   6  Z   0.030069   0.037143  -0.003975  -0.037926  -0.061748
   52  C   7  S  -0.020227   0.008716   0.004276   0.008109   0.014749
   53  C   7  S   0.028016  -0.012924  -0.001193  -0.018870  -0.023177
   54  C   7  S   0.132757  -0.064098  -0.058901  -0.024366  -0.095393
   55  C   7  X  -0.086024   0.042323   0.006458   0.022621   0.051678
   56  C   7  Y   0.003060   0.022138   0.009902   0.024049   0.031986
   57  C   7  Z   0.064442  -0.011738   0.000847  -0.050653  -0.077040
   58  C   7  X  -0.072531   0.044051  -0.010124  -0.008963   0.005846
   59  C   7  Y   0.007902   0.023308   0.017369   0.047276   0.058141
   60  C   7  Z   0.050574   0.004271  -0.021614  -0.038174  -0.084361
   61  H   8  S  -0.002275   0.002233  -0.011931  -0.027815   0.037744
   62  H   8  S   0.006703  -0.015789  -0.021713  -0.023728   0.037862
   63  H   9  S  -0.003675   0.007287   0.007979   0.012100  -0.016975
   64  H   9  S   0.006834  -0.011381  -0.007292  -0.006164  -0.006798
   65  H  10  S   0.005121  -0.012756  -0.027936   0.008473  -0.014970
   66  H  10  S   0.004985  -0.003402  -0.034171   0.013646  -0.021994
   67  H  11  S   0.010026  -0.021461   0.001967   0.023365  -0.023133
   68  H  11  S   0.015639  -0.032391   0.021479   0.039558  -0.035595
   69  H  12  S  -0.005028   0.012061   0.000681   0.007022  -0.014728
   70  H  12  S   0.009321  -0.014763   0.004270  -0.000414  -0.009211
   71  H  13  S   0.001068  -0.003453  -0.001312  -0.024000   0.037380
   72  H  13  S   0.001513  -0.014281  -0.024817  -0.032872   0.054689
   73  H  14  S  -0.019954  -0.020627   0.001180   0.000360   0.002354
   74  H  14  S  -0.026061  -0.010763   0.014124   0.024485   0.021513
   75  H  15  S   0.005347   0.006577   0.001546   0.031346   0.039505
   76  H  15  S  -0.004121   0.014136  -0.010188   0.051867   0.057597
   77  H  16  S  -0.006440   0.021051  -0.001425  -0.024136  -0.021058
   78  H  16  S  -0.018600   0.034275   0.017091  -0.019645   0.001766
   79  H  17  S   0.026583   0.033290  -0.024634  -0.022833  -0.018802
   80  H  17  S   0.065324   0.062738  -0.053033  -0.031997   0.016602
   81  H  18  S   0.033600   0.017382  -0.006696   0.029143   0.036603
   82  H  18  S   0.075524   0.034426  -0.006872   0.048762   0.059933
   83  H  19  S   0.036752   0.002654   0.010488  -0.000076   0.002758
   84  H  19  S   0.081920   0.026941   0.007809   0.026559   0.020777

                      6          7          8          9         10

                    0.0467     0.0399     0.0261     0.0203     0.0127

    1  SI  1  S  -0.066175  -0.054311  -0.080453   0.179413   0.131569
    2  SI  1  S  -0.190101  -0.184791  -0.215865   0.545954   0.542987
    3  SI  1  X   0.399854   0.525665   0.061711   0.124214  -0.094545
    4  SI  1  Y  -0.309668   0.185444  -0.362541   0.195994  -0.384216
    5  SI  1  Z   0.155422  -0.302107  -0.282964   0.379277  -0.325683
    6  SI  1  X   0.402403   0.600006  -0.159034   0.329013  -0.536138
    7  SI  1  Y  -0.254502   0.237393  -0.278586   0.140454   0.030908
    8  SI  1  Z   0.238560  -0.207627  -0.098414   0.370651   0.220243
    9  SI  2  S   0.150731   0.218302   0.078166  -0.100062  -0.102538
   10  SI  2  S   0.497635   0.808813   0.207943  -0.203844  -0.341135
   11  SI  2  X   0.077212   0.330782   0.079734  -0.230842  -0.333705
   12  SI  2  Y   0.213149   0.034763   0.066393   0.027996   0.112405
   13  SI  2  Z  -0.293946   0.160847  -0.008072  -0.027812   0.164423
   14  SI  2  X   0.023121   0.332060  -0.176901   0.085506  -0.582908
   15  SI  2  Y   0.455350   0.061961   0.292424   0.266836   1.146324
   16  SI  2  Z  -0.324091   0.268447   0.204187  -0.075776   0.839722
   17  SI  3  S  -0.088972  -0.058017   0.273270  -0.089700  -0.100304
   18  SI  3  S  -0.266042  -0.230655   0.615631  -0.472703  -0.222562
   19  SI  3  X   0.020731   0.146991  -0.290814   0.307921   0.084959
   20  SI  3  Y  -0.046808   0.027410   0.358496   0.547702  -0.193518
   21  SI  3  Z  -0.108598   0.135107   0.050958   0.358685   0.046147
   22  SI  3  X   0.012221   0.166463  -0.304099   0.322593  -0.464755
   23  SI  3  Y   0.021573   0.044795   0.371707   0.257526   0.063513
   24  SI  3  Z  -0.012137   0.263128  -0.198983   0.344279   0.248242
   25  C   4  S   0.023258   0.029736   0.019150   0.000521   0.049199
   26  C   4  S  -0.009541  -0.014771  -0.003010   0.022774   0.037339
   27  C   4  S  -0.277846  -0.320442  -0.285092  -0.065495  -0.907262
   28  C   4  X  -0.080396  -0.126144  -0.062002   0.009457  -0.131770
   29  C   4  Y   0.030303   0.071987   0.029931  -0.000748   0.075947
   30  C   4  Z   0.098128   0.057174   0.041521   0.012511   0.088958
   31  C   4  X  -0.114453  -0.177017  -0.107468  -0.078238  -0.378554
   32  C   4  Y  -0.034431   0.064949   0.079953  -0.078146   0.161815
   33  C   4  Z   0.161890   0.023145   0.109511  -0.011404   0.265765
   34  C   5  S   0.001380   0.000713  -0.001001  -0.016143  -0.045338
   35  C   5  S  -0.013396  -0.000462  -0.010901  -0.010368  -0.032976
   36  C   5  S   0.068606  -0.006702   0.121781   0.213300   0.846915
   37  C   5  X  -0.000865  -0.001987  -0.004293   0.057962   0.125965
   38  C   5  Y  -0.036167  -0.007418  -0.013834   0.073076   0.147266
   39  C   5  Z   0.024361  -0.035327  -0.002411   0.011440  -0.000476
   40  C   5  X   0.009654  -0.055017   0.020271   0.081798   0.257169
   41  C   5  Y  -0.001270   0.014091   0.005988   0.116993   0.279647
   42  C   5  Z   0.067074  -0.068357  -0.061610   0.024294  -0.233768
   43  C   6  S  -0.025515  -0.004408   0.081309   0.038132  -0.012806
   44  C   6  S   0.091433   0.009415  -0.370407  -0.247828   0.164326
   45  C   6  S   0.099551   0.049434  -0.228173   0.096481  -0.247002
   46  C   6  X   0.054333   0.000269  -0.161764  -0.113689   0.107494
   47  C   6  Y  -0.194843  -0.035808   0.628390   0.330159  -0.229264
   48  C   6  Z  -0.048609  -0.019522   0.167270   0.076755  -0.063233
   49  C   6  X  -0.007803  -0.013971  -0.018834  -0.036934  -0.092595
   50  C   6  Y  -0.014689   0.011106   0.008052  -0.095458   0.218989
   51  C   6  Z   0.005292  -0.012258   0.002633  -0.002387  -0.203831
   52  C   7  S  -0.003860   0.006090   0.008154  -0.001912  -0.034281
   53  C   7  S  -0.002820  -0.015121  -0.006542  -0.004628  -0.015766
   54  C   7  S   0.080447   0.029468  -0.056969   0.053137   0.522731
   55  C   7  X  -0.012495   0.021520   0.050020  -0.035186  -0.130495
   56  C   7  Y   0.008794   0.012971  -0.021920  -0.028990  -0.031198
   57  C   7  Z   0.017000  -0.016019  -0.029729  -0.011784   0.052997
   58  C   7  X   0.018681  -0.002697   0.117343  -0.044558  -0.151769
   59  C   7  Y  -0.010255  -0.011209  -0.095213  -0.091288  -0.097212
   60  C   7  Z   0.049271  -0.035917   0.007594  -0.058450   0.181945
   61  H   8  S   0.048400  -0.011682   0.010793   0.012490   0.021241
   62  H   8  S   0.037696   0.002337  -0.046964   0.054063  -0.103349
   63  H   9  S  -0.020123   0.010806  -0.000348  -0.001545   0.009998
   64  H   9  S   0.014697   0.023845  -0.043621   0.048425  -0.061745
   65  H  10  S   0.010209   0.047213   0.021039  -0.007721   0.044957
   66  H  10  S   0.000911   0.043551   0.009251  -0.050470  -0.017158
   67  H  11  S  -0.013595   0.019194   0.003141  -0.029127  -0.047615
   68  H  11  S  -0.020168   0.000245  -0.035402   0.023476  -0.080579
   69  H  12  S  -0.017376   0.009274   0.002876  -0.011605   0.004752
   70  H  12  S   0.009571   0.020836  -0.056184   0.041029  -0.124750
   71  H  13  S   0.034541  -0.022660   0.002650  -0.011289  -0.041695
   72  H  13  S   0.071038  -0.004535   0.026524   0.059650   0.162460
   73  H  14  S  -0.010098   0.003818   0.025894   0.029461  -0.020868
   74  H  14  S  -0.030224  -0.045571  -0.015597  -0.019422  -0.008618
   75  H  15  S   0.000147   0.008301  -0.021955  -0.009048  -0.023598
   76  H  15  S   0.020855   0.015435  -0.023915   0.024554   0.075527
   77  H  16  S   0.005305  -0.002835   0.021738  -0.031560  -0.019491
   78  H  16  S  -0.040159  -0.021062  -0.027779  -0.038890  -0.037587
   79  H  17  S  -0.006718  -0.016812   0.043548  -0.033458   0.023283
   80  H  17  S  -0.012891  -0.060049   0.043445  -0.095258   0.221963
   81  H  18  S  -0.011339   0.007098   0.006875   0.010441  -0.003758
   82  H  18  S  -0.003705   0.010364  -0.083027   0.026067  -0.116465
   83  H  19  S  -0.006420   0.006410   0.003061   0.020517  -0.027599
   84  H  19  S  -0.019789  -0.011434  -0.056477  -0.041440  -0.046290


                   ------------------------------------------
                   properties for the zero-order QDPT density
                   ------------------------------------------

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -569.4571303637
                TWO ELECTRON ENERGY =     227.9060791660
           NUCLEAR REPULSION ENERGY =     171.9211726550
                                      ------------------
                       TOTAL ENERGY =    -169.6298785427

 ELECTRON-ELECTRON POTENTIAL ENERGY =     227.9060791660
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -732.7024055326
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     171.9211726550
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -332.8751537116
               TOTAL KINETIC ENERGY =     163.2452751689
                 VIRIAL RATIO (V/T) =       2.0391104941

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.000001   0.000003   0.000000  -0.000001  -0.002059
    2             0.000110   0.000000   0.000077   0.000000   0.117831
    3             0.000000  -0.000039   0.000000   0.000078   0.001734
    4             1.999729   0.000000   0.000000   0.000000   0.967985
    5            -0.000001   0.000000   1.999736   0.000000   0.518674
    6             0.000000   1.999674   0.000000  -0.000001   0.000569
    7             0.000000   0.000004   0.000000   1.999736   0.001263
    8             0.000057   0.000000   0.000000   0.000000   0.093712
    9             0.000047   0.000000   0.000000   0.000000   0.079022
   10             0.000057   0.000000   0.000000   0.000000   0.088513
   11             0.000000   0.000000   0.000063   0.000000   0.045849
   12             0.000000   0.000000   0.000058   0.000000   0.038526
   13             0.000000   0.000000   0.000064   0.000000   0.047735
   14             0.000000   0.000000   0.000000   0.000061   0.000088
   15             0.000000   0.000000   0.000000   0.000066   0.000128
   16             0.000000   0.000000   0.000000   0.000060   0.000137
   17             0.000000   0.000114   0.000000   0.000000   0.000081
   18             0.000000   0.000122   0.000000   0.000000   0.000101
   19             0.000000   0.000121   0.000000   0.000000   0.000112

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.009303   0.002515   0.012696   0.829043   0.044832
    2             0.001263   0.018634   0.002020   0.314703   0.338299
    3             0.073432  -0.000027  -0.045117   0.505905   0.054230
    4             0.003659   0.532288   0.000296   0.069288   0.593816
    5            -0.000029   0.982177   0.000578   0.077928   0.420180
    6             0.035241   0.000014   1.326664   0.014189   0.011389
    7             1.450443   0.001570   0.052380   0.080101   0.049474
    8             0.000379   0.057721   0.000042   0.002931  -0.000178
    9             0.000375   0.063691   0.000026   0.006378   0.272993
   10             0.000315   0.050975   0.000021   0.015169   0.007103
   11             0.000004   0.089023   0.000085   0.020635   0.002586
   12             0.000001   0.102322   0.000045   0.003751   0.179293
   13             0.000004   0.098664   0.000051   0.007607   0.001056
   14             0.129869   0.000151   0.009858   0.002697   0.000744
   15             0.141547   0.000191   0.003921   0.008292   0.000219
   16             0.132969   0.000084   0.005424   0.025852   0.014569
   17             0.007042  -0.000002   0.206673   0.013658   0.005672
   18             0.009737   0.000000   0.211727   0.001164   0.003337
   19             0.004445   0.000008   0.212611   0.000711   0.000384

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1            -0.003326   0.014669  -0.003566   0.017568   0.000257
    2             0.025985   0.020835   0.018498   0.136962   0.041969
    3             0.037011   0.016335   0.039025   0.055758   0.031185
    4             0.551917   0.348565   0.059334   0.690911   0.221497
    5             0.141790   0.098772   0.052013   0.201567   0.769943
    6             0.263594   0.397922   0.646496   0.103346   0.048315
    7             0.171949   0.272846   0.370348   0.119766   0.089962
    8             0.117542   0.138558   0.017232   0.129462   0.093797
    9             0.006410   0.007916   0.012764   0.165828   0.000237
   10             0.279163   0.116577   0.005789   0.129658   0.070246
   11             0.075021   0.027643   0.006434   0.023890   0.446270
   12             0.002479   0.003789   0.009708   0.001801   0.055699
   13             0.028915   0.044382   0.014647   0.092971   0.052397
   14             0.036986   0.074999   0.142333   0.003983   0.008548
   15             0.037211   0.109138   0.006021   0.043022   0.017281
   16             0.027160   0.009660   0.113148   0.004182   0.015940
   17             0.017001   0.022593   0.291641   0.047952   0.020322
   18             0.123273   0.189839   0.015471   0.012802   0.001320
   19             0.059916   0.084965   0.182663   0.018571   0.014815

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.001933   0.003164   0.034775   0.314343   0.008754
    2             0.012364   0.004317   0.029737   0.059114   0.457862
    3             0.007219   0.008583   0.018838   0.373943   0.002587
    4             0.237448   0.006154   0.043993   0.058289   0.582610
    5             0.866208   0.016077   0.077260   0.024282   0.736767
    6             0.015454   0.311407   0.357074   0.067123   0.000756
    7             0.019218   0.802979   0.609674   0.870384   0.003570
    8             0.083657   0.002367   0.011050   0.004509   0.030920
    9             0.100733   0.000244   0.002014   0.000379   0.060367
   10             0.000449   0.000111   0.004453   0.005333   0.001342
   11             0.000827   0.005348   0.026891   0.010951   0.006078
   12             0.283250   0.003060   0.010528   0.003293   0.074941
   13             0.351229   0.001385   0.005733   0.000957   0.032156
   14             0.001108   0.017428   0.316960   0.030165   0.000127
   15             0.004027   0.252346   0.121004   0.038092   0.000148
   16             0.002963   0.330197   0.034719   0.066810   0.000292
   17             0.006795   0.138538   0.006264   0.011448   0.000252
   18             0.000676   0.093967   0.119954   0.010803   0.000015
   19             0.004442   0.002329   0.169079   0.049779   0.000455

                     21         22         23         24         25

                  1.975887   1.959270   1.936443   1.644028   0.338642

    1             0.155756   0.589071   1.372904   0.535782   0.054766
    2             0.146746   0.624641   0.414944   0.389092   0.112723
    3             0.701272   0.509244   0.081116   0.729724   0.165117
    4             0.000358  -0.000546   0.022414  -0.008700  -0.002259
    5            -0.004504  -0.016495   0.002054  -0.008168  -0.002008
    6             1.001556   0.250822   0.029861  -0.004198   0.002626
    7            -0.003217  -0.007489   0.000810  -0.007022   0.001011
    8             0.000050   0.000145   0.001571   0.002289   0.000964
    9             0.000039   0.000175   0.000569   0.000450   0.000185
   10             0.000111   0.000601   0.004309   0.000221   0.000199
   11             0.000511   0.002493   0.000354   0.002598   0.000485
   12             0.000344   0.001367   0.000234   0.000104   0.000139
   13             0.000022   0.000424  -0.000102   0.001409   0.001063
   14             0.001825   0.001135   0.000867   0.000150   0.000085
   15             0.000310   0.000342  -0.000151   0.003836   0.001607
   16             0.000538   0.002046   0.000051   0.001773   0.000276
   17            -0.008679   0.001873   0.004261   0.001791   0.000225
   18            -0.007471   0.000351   0.000280   0.002854   0.001386
   19            -0.009681  -0.000932   0.000097   0.000044   0.000053

                     26         27         28         29         30

                  0.046677   0.039948   0.026140   0.020297   0.012669

    1             0.024683   0.023773   0.005503   0.006503   0.003181
    2             0.018688   0.013490   0.001100   0.001718   0.007487
    3             0.001617   0.002152   0.011737   0.010312   0.002035
    4            -0.000211   0.000275  -0.000040   0.000010  -0.000362
    5            -0.000168  -0.000130   0.000023   0.000026  -0.000300
    6             0.001603   0.000016   0.008075   0.001818   0.000705
    7            -0.000008   0.000095  -0.000272  -0.000170  -0.000047
    8             0.000209   0.000020  -0.000028   0.000001  -0.000077
    9             0.000050   0.000024  -0.000022   0.000001  -0.000054
   10             0.000003   0.000191   0.000017   0.000007   0.000009
   11             0.000020   0.000022   0.000002   0.000012   0.000079
   12             0.000015  -0.000010   0.000004  -0.000018   0.000090
   13             0.000144   0.000038   0.000000  -0.000015  -0.000079
   14             0.000002  -0.000049   0.000024   0.000026   0.000009
   15            -0.000006   0.000012   0.000029   0.000001  -0.000030
   16             0.000004  -0.000005   0.000010   0.000041   0.000021
   17             0.000010   0.000030   0.000109   0.000019   0.000047
   18             0.000010   0.000005  -0.000068   0.000011  -0.000027
   19             0.000010  -0.000001  -0.000061  -0.000008  -0.000017

 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
 IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
 THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  SI  1  S     0.84971     0.80937
              2  SI  1  S     0.87560     0.70679
              3  SI  1  X     0.44903     0.42012
              4  SI  1  Y     0.43679     0.44531
              5  SI  1  Z     0.34846     0.34530
              6  SI  1  X     0.15135     0.41043
              7  SI  1  Y     0.52772     0.57656
              8  SI  1  Z     0.41817     0.50720
              9  SI  2  S     0.72974     0.59660
             10  SI  2  S     0.54583     0.44161
             11  SI  2  X     0.59172     0.56808
             12  SI  2  Y     0.47614     0.47405
             13  SI  2  Z     0.28352     0.27999
             14  SI  2  X     0.24435     0.38071
             15  SI  2  Y     0.22631     0.33142
             16  SI  2  Z     0.23360     0.27342
             17  SI  3  S     0.71414     0.59412
             18  SI  3  S     0.59342     0.46719
             19  SI  3  X     0.49890     0.48685
             20  SI  3  Y     0.47917     0.47318
             21  SI  3  Z     0.41526     0.40743
             22  SI  3  X     0.17270     0.32340
             23  SI  3  Y     0.21243     0.34429
             24  SI  3  Z     0.30899     0.37873
             25  C   4  S     1.99944     1.98957
             26  C   4  S     0.67537     0.60360
             27  C   4  S     0.85690     0.47648
             28  C   4  X     0.90724     0.81790
             29  C   4  Y     0.91757     0.82153
             30  C   4  Z     0.90466     0.81671
             31  C   4  X     0.23749     0.38429
             32  C   4  Y     0.23359     0.35744
             33  C   4  Z     0.24646     0.37859
             34  C   5  S     1.99943     1.98954
             35  C   5  S     0.67382     0.59917
             36  C   5  S     0.85223     0.47600
             37  C   5  X     0.90647     0.81128
             38  C   5  Y     0.91167     0.83313
             39  C   5  Z     0.90159     0.80286
             40  C   5  X     0.20529     0.35720
             41  C   5  Y     0.27548     0.40926
             42  C   5  Z     0.22827     0.35103
             43  C   6  S     1.99945     1.98945
             44  C   6  S     0.67838     0.60046
             45  C   6  S     0.83195     0.47686
             46  C   6  X     0.90072     0.80400
             47  C   6  Y     0.88953     0.81472
             48  C   6  Z     0.90595     0.80669
             49  C   6  X     0.22362     0.35455
             50  C   6  Y     0.26028     0.41880
             51  C   6  Z     0.20223     0.34459
             52  C   7  S     1.99943     1.98950
             53  C   7  S     0.67310     0.59610
             54  C   7  S     0.85419     0.47573
             55  C   7  X     0.90908     0.82571
             56  C   7  Y     0.90498     0.80540
             57  C   7  Z     0.89715     0.80699
             58  C   7  X     0.24165     0.39154
             59  C   7  Y     0.22078     0.34753
             60  C   7  Z     0.24899     0.38151
             61  H   8  S     0.50865     0.49370
             62  H   8  S     0.28026     0.37001
             63  H   9  S     0.51261     0.49711
             64  H   9  S     0.26824     0.37076
             65  H  10  S     0.51192     0.49539
             66  H  10  S     0.26903     0.37067
             67  H  11  S     0.51374     0.49912
             68  H  11  S     0.28043     0.37784
             69  H  12  S     0.51314     0.49660
             70  H  12  S     0.26168     0.36891
             71  H  13  S     0.50851     0.49368
             72  H  13  S     0.27434     0.37158
             73  H  14  S     0.51285     0.49698
             74  H  14  S     0.26733     0.37183
             75  H  15  S     0.51165     0.49726
             76  H  15  S     0.27695     0.37403
             77  H  16  S     0.51426     0.49937
             78  H  16  S     0.27466     0.37674
             79  H  17  S     0.51623     0.50126
             80  H  17  S     0.27950     0.37860
             81  H  18  S     0.51315     0.49837
             82  H  18  S     0.27849     0.37422
             83  H  19  S     0.51585     0.50180
             84  H  19  S     0.27906     0.37628

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1           2           3           4           5

    1    3.6018286
    2    0.2949120   2.8957324
    3    0.3476397  -0.0260871   2.8502613
    4   -0.0253613   0.0999465  -0.0027635   5.9506463
    5   -0.0603273   0.2203345   0.0019542  -0.1065504   5.8445813
    6   -0.0548691  -0.0018844   0.1932158   0.0003629  -0.0000303
    7   -0.0531276   0.0015686   0.2106476  -0.0000015  -0.0000160
    8    0.0007538  -0.0254530  -0.0000414   0.3438108   0.0019510
    9    0.0002035  -0.0209877  -0.0000504   0.3556802   0.0018723
   10    0.0004859  -0.0208956   0.0000054   0.3561080   0.0005222
   11    0.0017312  -0.0266202  -0.0000126   0.0032833   0.3438119
   12    0.0024834  -0.0214110  -0.0000257   0.0022999   0.3486967
   13   -0.0007113  -0.0374889  -0.0000296   0.0010094   0.3574562
   14    0.0008997   0.0000194  -0.0252561   0.0000001  -0.0000001
   15   -0.0008167  -0.0000174  -0.0396520   0.0000000   0.0000000
   16    0.0016567  -0.0000169  -0.0240207   0.0000000   0.0000000
   17    0.0019114   0.0000530  -0.0217657  -0.0000048   0.0000001
   18   -0.0004864  -0.0000794  -0.0402929   0.0000052  -0.0000002
   19   -0.0019817  -0.0004171  -0.0287208   0.0002478  -0.0000020

             6           7           8           9          10

    6    5.7528870
    7   -0.0665510   5.7929114
    8    0.0000044   0.0000001   0.5032244
    9    0.0000068   0.0000000  -0.0172853   0.4775507
   10   -0.0000001   0.0000000  -0.0181401  -0.0161829   0.4787577
   11    0.0000001   0.0000000   0.0000268   0.0000327   0.0001703
   12    0.0000001   0.0000001  -0.0000130  -0.0000091   0.0000415
   13    0.0000001   0.0000000   0.0000687  -0.0000078   0.0000700
   14    0.0018881   0.3530418   0.0000000   0.0000000   0.0000000
   15    0.0011206   0.3602711   0.0000000   0.0000000   0.0000000
   16    0.0008063   0.3458094   0.0000000   0.0000000   0.0000000
   17    0.3425262   0.0009400   0.0000001   0.0000000   0.0000000
   18    0.3652003   0.0019047   0.0000000  -0.0000003   0.0000000
   19    0.3574245   0.0019625  -0.0000051   0.0000194   0.0000005

            11          12          13          14          15

   11    0.5075850
   12   -0.0165577   0.4747683
   13   -0.0192753  -0.0154590   0.4972251
   14    0.0000000   0.0000000   0.0000000   0.4842382
   15    0.0000000   0.0000000   0.0000000  -0.0167031   0.5015569
   16    0.0000000   0.0000000   0.0000000  -0.0179715  -0.0180691
   17    0.0000000   0.0000000   0.0000000  -0.0000119   0.0000568
   18    0.0000000   0.0000000   0.0000000   0.0000428   0.0008014
   19    0.0000000   0.0000000   0.0000000  -0.0000088   0.0000579

            16          17          18          19

   16    0.5006287
   17    0.0000840   0.5109980
   18    0.0000246  -0.0179283   0.5004696
   19   -0.0000105  -0.0211286  -0.0180209   0.5054912

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 SI            4.056824   -0.056824         4.221070   -0.221070
    2 SI            3.331208    0.668792         3.345879    0.654121
    3 SI            3.395006    0.604994         3.475185    0.524815
    4 C             6.978719   -0.978719         6.646115   -0.646115
    5 C             6.954254   -0.954254         6.629484   -0.629484
    6 C             6.892108   -0.892108         6.610136   -0.610136
    7 C             6.949361   -0.949361         6.620016   -0.620016
    8 H             0.788902    0.211098         0.863714    0.136286
    9 H             0.780842    0.219158         0.867872    0.132128
   10 H             0.780943    0.219057         0.866067    0.133933
   11 H             0.794176    0.205824         0.876956    0.123044
   12 H             0.774814    0.225186         0.865507    0.134493
   13 H             0.782857    0.217143         0.865256    0.134744
   14 H             0.780178    0.219822         0.868814    0.131186
   15 H             0.788606    0.211394         0.871293    0.128707
   16 H             0.788921    0.211079         0.876105    0.123895
   17 H             0.795730    0.204270         0.879862    0.120138
   18 H             0.791640    0.208360         0.872590    0.127410
   19 H             0.794908    0.205092         0.878081    0.121919

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  2.306  1.150        1   3  2.421  1.110        2   3  4.094  0.180
    2   4  1.900  0.708        2   5  1.905  0.777        3   6  1.960  0.724
    3   7  1.912  0.759        4   8  1.089  0.921        4   9  1.083  0.926
    4  10  1.083  0.924        5  11  1.085  0.922        5  12  1.081  0.920
    5  13  1.088  0.919        6  17  1.085  0.921        6  18  1.083  0.927
    6  19  1.084  0.927        7  14  1.085  0.921        7  15  1.085  0.924
    7  16  1.085  0.921

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 SI                2.780       2.259       0.522
    2 SI                3.268       2.804       0.465
    3 SI                3.373       2.741       0.632
    4 C                 3.444       3.450      -0.006
    5 C                 3.484       3.492      -0.008
    6 C                 3.549       3.486       0.063
    7 C                 3.498       3.500      -0.002
    8 H                 0.911       0.908       0.003
    9 H                 0.914       0.914       0.001
   10 H                 0.913       0.911       0.001
   11 H                 0.911       0.909       0.002
   12 H                 0.911       0.910       0.001
   13 H                 0.907       0.905       0.002
   14 H                 0.910       0.910       0.000
   15 H                 0.909       0.905       0.004
   16 H                 0.909       0.908       0.001
   17 H                 0.911       0.910       0.002
   18 H                 0.912       0.909       0.003
   19 H                 0.912       0.913       0.000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                -1.008089    2.125457   -0.000997        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
    -1.760002    1.114856    1.725837    2.705369
 ...... END OF PROPERTY EVALUATION ......

 CPU        TIME:   STEP =      0.02 ,  TOTAL =     1384.0 SECONDS (   23.1 MIN)
 WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =      725.1 SECONDS (   12.1 MIN)
 CPU UTILIZATION:   STEP =     63.47%,  TOTAL =     190.86%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.06 ,  TOTAL =     1384.0 SECONDS (   23.1 MIN)
 WALL CLOCK TIME:   STEP =      0.06 ,  TOTAL =      725.2 SECONDS (   12.1 MIN)
 CPU UTILIZATION:   STEP =    100.50%,  TOTAL =     190.85%

 CPU        TIME:   STEP =      0.00 ,  TOTAL =     1384.0 SECONDS (   23.1 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =      725.2 SECONDS (   12.1 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     190.85%
 ***** CPU TIME FOR MQGETE =          0.328 SEC.

 ...... END OF -MC QDPT2 (MR MP2)- CALCULATION ......

 ..... DONE WITH MP2 ENERGY .....

 CPU        TIME:   STEP =      0.05 ,  TOTAL =     1384.1 SECONDS (   23.1 MIN)
 WALL CLOCK TIME:   STEP =      0.04 ,  TOTAL =      725.2 SECONDS (   12.1 MIN)
 CPU UTILIZATION:   STEP =    118.07%,  TOTAL =     190.85%

                         I/O STATISTICS:
 DATA READ TOTAL =     3359.322 MB,  DATA WRITTEN TOTAL =      982.098 MB

    12790624 WORDS OF    DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY 23:04:20 LT   8-AUG-2006