Comparison of Wingamess and gamess.64 on the same computer

  • Input for SiCl4-G3MP2
  • Wingamess output
  •     timing
  • gamess.64 output
  •     timing

    Input

    !
     $contrl scftyp=rhf runtyp=g3mp2 $end  
     $system timlim=50 mwords=20 memddi=15 $end
     $scf    dirscf=.true. $end
     $data
    SiCl4...G3(MP2,CCSD(T))
    Td
    
    Si  14.0  0.0000000     0.0000000     0.0000000
    Cl  17.0  1.3    1.3     1.3
     $end
    
    

    Wingamess Output

     Distributed Data Interface kickoff program.
     Initiating 1 compute processes on 1 nodes to run the following command:
     C:\WinGAMESS/gamess.11.exe SiCl4 
    
              ******************************************************
              *         GAMESS VERSION =  1 OCT 2010 (R3)          *
              *             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)        *
              **************** 32 BIT LINUX VERSION ****************
    
      SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
      AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
      CONTRIBUTIONS TO THE CODE:
         IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
         ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
         BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY,
         DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP,
         GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
         SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
         JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
         TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
    
      ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
         IOWA STATE UNIVERSITY:
              JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
         UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
              TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
              KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
         UNIVERSITY OF AARHUS: FRANK JENSEN
         UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
         NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
         UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
         UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
         UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
         UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
         MIE UNIVERSITY: HIROAKI UMEDA
         MICHIGAN STATE UNIVERSITY:
              KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH
         UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
         FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
              OLIVIER QUINET, BENOIT CHAMPAGNE
         UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
         INSTITUTE FOR MOLECULAR SCIENCE:
              KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
         UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
         KYUSHU UNIVERSITY:
              HARUYUKI NAKANO,
              FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
              HIROTOSHI MORI AND EISAKU MIYOSHI
         PENNSYLVANIA STATE UNIVERSITY:
              TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
              SHARON HAMMES-SCHIFFER
         WASEDA UNIVERSITY:
              MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
              TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
         UNIVERSITY OF NEBRASKA:
              PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
         UNIVERSITY OF ZURICH:
              ROBERTO PEVERATI, KIM BALDRIDGE
         N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
              MARIA BARYSZ
    
     EXECUTION OF GAMESS BEGUN Mon May  9 14:58:59 2011
    
                ECHO OF THE FIRST FEW INPUT CARDS -
     INPUT CARD>!                                                                               
     INPUT CARD> $contrl scftyp=rhf runtyp=g3mp2 $end                                           
     INPUT CARD> $system timlim=50 mwords=20 memddi=15 $end                                     
     INPUT CARD> $scf    dirscf=.true. $end                                                     
     INPUT CARD> $data                                                                          
     INPUT CARD>SiCl4...G3(MP2,CCSD(T))                                                         
     INPUT CARD>Td                                                                              
     INPUT CARD>                                                                                
     INPUT CARD>Si  14.0  0.0000000     0.0000000     0.0000000                                 
     INPUT CARD>Cl  17.0  1.3     1.3     1.3                                                   
     INPUT CARD> $end                                                                           
       20000000 WORDS OF MEMORY AVAILABLE
    
         BASIS OPTIONS
         -------------
         GBASIS=N31          IGAUSS=       6      POLAR=POPN31  
         NDFUNC=       1     NFFUNC=       0     DIFFSP=       F
         NPFUNC=       0      DIFFS=       F     BASNAM=        
    
    
         RUN TITLE
         ---------
     SiCl4...G3(MP2,CCSD(T))                                                         
    
     THE POINT GROUP OF THE MOLECULE IS TD      
     THE ORDER OF THE PRINCIPAL AXIS IS     0
    
     ATOM      ATOMIC                      COORDINATES (BOHR)
               CHARGE         X                   Y                   Z
     SI         14.0     0.0000000000        0.0000000000        0.0000000000
     CL         17.0     2.4566437840       -2.4566437840       -2.4566437840
     CL         17.0    -2.4566437840        2.4566437840       -2.4566437840
     CL         17.0    -2.4566437840       -2.4566437840        2.4566437840
     CL         17.0     2.4566437840        2.4566437840        2.4566437840
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.2516660 *  2.2516660 *  2.2516660 *  2.2516660 *
       2 CL      2.2516660 *  0.0000000    3.6769553    3.6769553    3.6769553  
       3 CL      2.2516660 *  3.6769553    0.0000000    3.6769553    3.6769553  
       4 CL      2.2516660 *  3.6769553    3.6769553    0.0000000    3.6769553  
       5 CL      2.2516660 *  3.6769553    3.6769553    3.6769553    0.0000000  
    
      * ... LESS THAN  3.000
    
    
         ATOMIC BASIS SET
         ----------------
     THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
     THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
    
      SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)
    
     SI        
    
          1   S       1         16192.1000000    0.001949239405
          1   S       2          2436.0900000    0.014855895466
          1   S       3           556.0010000    0.072568877851
          1   S       4           156.8130000    0.245654925022
          1   S       5            50.1692000    0.486059851646
          1   S       6            17.0300000    0.325719900585
    
          2   L       7           293.3500000   -0.002829912441    0.004433341604
          2   L       8            70.1173000   -0.036073731114    0.032440211739
          2   L       9            22.4301000   -0.116808100749    0.133719048387
          2   L      10             8.1942500    0.093576880711    0.326780118247
          2   L      11             3.1476800    0.601705518979    0.451139163247
          2   L      12             1.2151500    0.422072364043    0.264105095568
    
          3   L      13             1.6537000   -0.240599186106   -0.015177406538
          3   L      14             0.5407600    0.073795050368    0.275139118516
          3   L      15             0.2044060    1.040936478740    0.783008337279
    
          4   L      16             0.0723837    1.000000000000    1.000000000000
    
          5   D      17             0.3950000    1.000000000000
    
     CL        
    
         21   S      18         25180.1000000    0.001832959848
         21   S      19          3780.3500000    0.014034198835
         21   S      20           860.4740000    0.069097394263
         21   S      21           242.1450000    0.237451980285
         21   S      22            77.3349000    0.483033959896
         21   S      23            26.2470000    0.339855971783
    
         22   L      24           491.7650000   -0.002297391417    0.003989400879
         22   L      25           116.9840000   -0.030713718938    0.030317706682
         22   L      26            37.4153000   -0.112528069386    0.129880028625
         22   L      27            13.7834000    0.045016327757    0.327951072278
         22   L      28             5.4521500    0.589353363399    0.453527099954
         22   L      29             2.2258800    0.465206286849    0.252154055573
    
         23   L      30             3.1864900   -0.251831288046   -0.014299314719
         23   L      31             1.1442700    0.061589315012    0.323572333073
         23   L      32             0.4203770    1.060185422549    0.743507765337
    
         24   L      33             0.1426570    1.000000000000    1.000000000000
    
         25   D      34             0.7500000    1.000000000000
    
     TOTAL NUMBER OF BASIS SET SHELLS             =   25
     NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   95
     NUMBER OF ELECTRONS                          =   82
     CHARGE OF MOLECULE                           =    0
     SPIN MULTIPLICITY                            =    1
     NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   41
     NUMBER OF OCCUPIED ORBITALS (BETA )          =   41
     TOTAL NUMBER OF ATOMS                        =    5
     THE NUCLEAR REPULSION ENERGY IS      473.2875979463
    
         $NEO OPTIONS
         ------------
         NUNIQN=       0     BASNUC=DZSNB        NEOSCF=NONE    
         NEOCI =NONE         NUMULT=       2     NUCST =       1
         NAUXNB=       0     VNUCEX=       F     NUCOPT=       F
         NTAUXB=       0     NEOHSS=       F     HSSINI=READH   
         HSSUPD=POWELLUP     DIRNUC=       F     SYMNUC=       F
         QMTOLN= 0.0E+00     USRDEX=       F
         POSNEO=       F     POSPRP=       F
         NEONCI=       F     LOCORB=       0
    
         $CONTRL OPTIONS
         ---------------
     SCFTYP=RHF          RUNTYP=G3MP2        EXETYP=RUN     
     MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
     DFTTYP=NONE         TDDFT =NONE    
     MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
     PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
     ISPHER=      -1     NOSYM =       0     MAXIT =      30     UNITS =ANGS    
     PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
     NPRINT=       7     IREST =       0     GEOM  =INPUT   
     NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
     INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06
    
         $SYSTEM OPTIONS
         ---------------
      REPLICATED MEMORY=    20000000 WORDS (ON EVERY NODE).
     DISTRIBUTED MEMDDI=          15 MILLION WORDS IN AGGREGATE,
     MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS    15000000 WORDS/PROCESSOR.
     TOTAL MEMORY REQUESTED ON EACH PROCESSOR=    35000000 WORDS.
     TIMLIM=          50.00 MINUTES, OR       0.0 DAYS.
     PARALL= F  BALTYP=  DLB     KDIAG=    0  COREFL= F
     MXSEQ2=     300 MXSEQ3=     150
    
              ----------------
              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
              EXTRAPOLATION IN EFFECT
              DIIS IN EFFECT
     ORBITAL PRINTING OPTION: NPREO=     1    95     2     1
    
         -------------------------------
         INTEGRAL TRANSFORMATION OPTIONS
         -------------------------------
         NWORD  =            0
         CUTOFF = 1.0E-09     MPTRAN =       0
         DIRTRF =       T     AOINTS =DUP     
    
              ----------------------
              INTEGRAL INPUT OPTIONS
              ----------------------
     NOPK  =       1 NORDER=       0 SCHWRZ=       T
    
         --------------------------------
         THE POINT GROUP IS TD , ORDER=24
         --------------------------------
    
         DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
     A1  =   14     A2  =    0     E   =    6     T1  =    5     T2  =   18
    
     ..... DONE SETTING UP THE RUN .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        0.0 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS   0.00%
    
         ==================================================
         ----------     G3(MP2) CALCULATIONS     ----------
         ==================================================
    
         --------------------------------------------------
         -----     G3(MP2) HF OPTIMIZATION AND HESSIAN
         --------------------------------------------------
    
         BASIS OPTIONS
         -------------
         GBASIS=N31          IGAUSS=       6      POLAR=POPN31  
         NDFUNC=       1     NFFUNC=       0     DIFFSP=       F
         NPFUNC=       0      DIFFS=       F     BASNAM=        
    
    
              -----------------------------
              STATIONARY POINT LOCATION RUN
              -----------------------------
    
     OBTAINING INITIAL HESSIAN, HESS=GUESS   
     CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
    
              PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
              METHOD =QA                  UPHESS =BFGS    
              NNEG   =         0          NFRZ   =         0
              NSTEP  =        50          IFOLOW =         1
              HESS   =GUESS               RESTAR =         F
              IHREP  =         0          HSSEND =         T
              NPRT   =         0          NPUN   =         0
              OPTTOL = 1.000E-04          RMIN   = 1.500E-03
              RMAX   = 1.000E-01          RLIM   = 7.000E-02
              DXMAX  = 3.000E-01          PURIFY =         F
              MOVIE  =         F          TRUPD  =         T
              TRMAX  = 5.000E-01          TRMIN  = 5.000E-02
              ITBMAT =         5          STPT   =         F
              STSTEP = 1.000E-02          PROJCT=          T
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   0 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.3000000000   1.3000000000   1.3000000000
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.3000000000  -1.3000000000  -1.3000000000
     CL         17.0  -1.3000000000   1.3000000000  -1.3000000000
     CL         17.0  -1.3000000000  -1.3000000000   1.3000000000
     CL         17.0   1.3000000000   1.3000000000   1.3000000000
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        0.0 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS  48.39%
    
              -------------
              GUESS OPTIONS
              -------------
              GUESS =HUCKEL            NORB  =       0          NORDER=       0
              MIX   =       F          PRTMO =       F          PUNMO =       F
              TOLZ  = 1.0E-08          TOLE  = 1.0E-05
              SYMDEN=       F          PURIFY=       F
    
     INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
     HUCKEL GUESS REQUIRES     78475 WORDS.
    
     SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
        41 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
        26=?A1     27=?T2     28=?T2     29=?T2     30=?A1     31=?T2     32=?T2 
        33=?T2     34=?E      35=?E      36=?T1     37=?T1     38=?T1     39=?T2 
        40=?T2     41=?T2     42=?A1     43=?T2     44=?T2     45=?T2     46=A1  
        47=A1      48=A1      49=A1      50=A1      51=A1  
     ...... END OF INITIAL ORBITAL SELECTION ......
     STEP CPU TIME =     0.08 TOTAL CPU TIME =        0.1 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  85.32%
    
                        ----------------------
                        AO INTEGRAL TECHNOLOGY
                        ----------------------
         S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
            KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
         S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
            KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
         S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
            ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
            SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
         S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
            MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        0.1 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS  89.74%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       473.2875979463
         MAXIT =   30     NPUNCH=    2
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    111216 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:      4406 INTEGRALS, T=        0.02
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
       1  0  0    -2126.1950616670 -2126.1950616670   0.250017935   0.816938885         659143       1325
              * * *   INITIATING DIIS PROCEDURE   * * *
       2  1  0    -2126.9286295663    -0.7335678993   0.131668671   0.084094740         659587       1354
       3  2  0    -2126.9703493233    -0.0417197570   0.115616099   0.047296621         657682       1415
       4  3  0    -2126.9842032445    -0.0138539213   0.012513346   0.005361352         654791       1486
       5  4  0    -2126.9847180867    -0.0005148421   0.004898878   0.001313531         646513       1576
       6  5  0    -2126.9847364539    -0.0000183672   0.001109557   0.000295012         634634       1663
       7  6  0    -2126.9847380336    -0.0000015797   0.000075881   0.000064680         619740       1733
       8  7  0    -2126.9847380995    -0.0000000660   0.000036216   0.000010206         594663       1843
       9  8  0    -2126.9847381008    -0.0000000013   0.000002813   0.000000935         554805       2017
      10  9  0    -2126.9847381005     0.0000000003   0.000000612   0.000000143         498111       2285
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.7 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2126.9847381005 AFTER  10 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8701  -104.8701  -104.8701  -104.8701   -69.0206
                         A1         T2         T2         T2         A1  
        1  SI 1  S    0.000002   0.000000  -0.000000  -0.000000   0.996880
        2  SI 1  S    0.000010   0.000000  -0.000000  -0.000000   0.012410
        3  SI 1  X   -0.000000  -0.000014  -0.000000  -0.000000  -0.000000
        4  SI 1  Y   -0.000000   0.000000   0.000014  -0.000000  -0.000000
        5  SI 1  Z   -0.000000   0.000000  -0.000000   0.000014  -0.000000
        6  SI 1  S    0.000061   0.000000  -0.000000  -0.000000  -0.016631
        7  SI 1  X   -0.000000   0.000051  -0.000000  -0.000000  -0.000000
        8  SI 1  Y   -0.000000   0.000000  -0.000051  -0.000000  -0.000000
        9  SI 1  Z   -0.000000   0.000000  -0.000000  -0.000051  -0.000000
       10  SI 1  S   -0.000846   0.000000  -0.000000  -0.000000   0.001639
       11  SI 1  X   -0.000000  -0.000249  -0.000000  -0.000000  -0.000000
       12  SI 1  Y   -0.000000   0.000000   0.000249  -0.000000  -0.000000
       13  SI 1  Z   -0.000000   0.000000  -0.000000   0.000249  -0.000000
       14  SI 1 XX    0.000060   0.000000  -0.000000  -0.000000   0.005846
       15  SI 1 YY    0.000060   0.000000  -0.000000  -0.000000   0.005846
       16  SI 1 ZZ    0.000060   0.000000  -0.000000  -0.000000   0.005846
       17  SI 1 XY   -0.000000   0.000000  -0.000000  -0.000043  -0.000000
       18  SI 1 XZ   -0.000000   0.000000  -0.000043  -0.000000  -0.000000
       19  SI 1 YZ   -0.000000   0.000043  -0.000000  -0.000000  -0.000000
       20  CL 2  S    0.498058   0.498059   0.498059   0.498059   0.000002
       21  CL 2  S    0.007309   0.007314   0.007314   0.007314   0.000002
       22  CL 2  X   -0.000016  -0.000016  -0.000017  -0.000017  -0.000005
       23  CL 2  Y    0.000016   0.000017   0.000016   0.000017   0.000005
       24  CL 2  Z    0.000016   0.000017   0.000017   0.000016   0.000005
       25  CL 2  S   -0.008891  -0.008867  -0.008867  -0.008867   0.000090
       26  CL 2  X    0.000018   0.000019   0.000022   0.000022  -0.000014
       27  CL 2  Y   -0.000018  -0.000022  -0.000019  -0.000022   0.000014
       28  CL 2  Z   -0.000018  -0.000022  -0.000022  -0.000019   0.000014
       29  CL 2  S    0.000986   0.000848   0.000848   0.000848   0.000044
       30  CL 2  X   -0.000079  -0.000020  -0.000052  -0.000052  -0.000094
       31  CL 2  Y    0.000079   0.000052   0.000020   0.000052   0.000094
       32  CL 2  Z    0.000079   0.000052   0.000052   0.000020   0.000094
       33  CL 2 XX    0.003112   0.003112   0.003116   0.003116  -0.000020
       34  CL 2 YY    0.003112   0.003116   0.003112   0.003116  -0.000020
       35  CL 2 ZZ    0.003112   0.003116   0.003116   0.003112  -0.000020
       36  CL 2 XY   -0.000004   0.000000   0.000000   0.000001   0.000014
       37  CL 2 XZ   -0.000004   0.000000   0.000001   0.000000   0.000014
       38  CL 2 YZ    0.000004  -0.000001  -0.000000  -0.000000  -0.000014
       39  CL 3  S    0.498058  -0.498059  -0.498059   0.498059   0.000002
       40  CL 3  S    0.007309  -0.007314  -0.007314   0.007314   0.000002
       41  CL 3  X    0.000016  -0.000016  -0.000017   0.000017   0.000005
       42  CL 3  Y   -0.000016   0.000017   0.000016  -0.000017  -0.000005
       43  CL 3  Z    0.000016  -0.000017  -0.000017   0.000016   0.000005
       44  CL 3  S   -0.008891   0.008867   0.008867  -0.008867   0.000090
       45  CL 3  X   -0.000018   0.000019   0.000022  -0.000022   0.000014
       46  CL 3  Y    0.000018  -0.000022  -0.000019   0.000022  -0.000014
       47  CL 3  Z   -0.000018   0.000022   0.000022  -0.000019   0.000014
       48  CL 3  S    0.000986  -0.000848  -0.000848   0.000848   0.000044
       49  CL 3  X    0.000079  -0.000020  -0.000052   0.000052   0.000094
       50  CL 3  Y   -0.000079   0.000052   0.000020  -0.000052  -0.000094
       51  CL 3  Z    0.000079  -0.000052  -0.000052   0.000020   0.000094
       52  CL 3 XX    0.003112  -0.003112  -0.003116   0.003116  -0.000020
       53  CL 3 YY    0.003112  -0.003116  -0.003112   0.003116  -0.000020
       54  CL 3 ZZ    0.003112  -0.003116  -0.003116   0.003112  -0.000020
       55  CL 3 XY   -0.000004  -0.000000  -0.000000   0.000001   0.000014
       56  CL 3 XZ    0.000004   0.000000   0.000001  -0.000000  -0.000014
       57  CL 3 YZ   -0.000004  -0.000001  -0.000000   0.000000   0.000014
       58  CL 4  S    0.498058  -0.498059   0.498059  -0.498059   0.000002
       59  CL 4  S    0.007309  -0.007314   0.007314  -0.007314   0.000002
       60  CL 4  X    0.000016  -0.000016   0.000017  -0.000017   0.000005
       61  CL 4  Y    0.000016  -0.000017   0.000016  -0.000017   0.000005
       62  CL 4  Z   -0.000016   0.000017  -0.000017   0.000016  -0.000005
       63  CL 4  S   -0.008891   0.008867  -0.008867   0.008867   0.000090
       64  CL 4  X   -0.000018   0.000019  -0.000022   0.000022   0.000014
       65  CL 4  Y   -0.000018   0.000022  -0.000019   0.000022   0.000014
       66  CL 4  Z    0.000018  -0.000022   0.000022  -0.000019  -0.000014
       67  CL 4  S    0.000986  -0.000848   0.000848  -0.000848   0.000044
       68  CL 4  X    0.000079  -0.000020   0.000052  -0.000052   0.000094
       69  CL 4  Y    0.000079  -0.000052   0.000020  -0.000052   0.000094
       70  CL 4  Z   -0.000079   0.000052  -0.000052   0.000020  -0.000094
       71  CL 4 XX    0.003112  -0.003112   0.003116  -0.003116  -0.000020
       72  CL 4 YY    0.003112  -0.003116   0.003112  -0.003116  -0.000020
       73  CL 4 ZZ    0.003112  -0.003116   0.003116  -0.003112  -0.000020
       74  CL 4 XY    0.000004   0.000000  -0.000000   0.000001  -0.000014
       75  CL 4 XZ   -0.000004  -0.000000   0.000001  -0.000000   0.000014
       76  CL 4 YZ   -0.000004  -0.000001   0.000000  -0.000000   0.000014
       77  CL 5  S    0.498058   0.498059  -0.498059  -0.498059   0.000002
       78  CL 5  S    0.007309   0.007314  -0.007314  -0.007314   0.000002
       79  CL 5  X   -0.000016  -0.000016   0.000017   0.000017  -0.000005
       80  CL 5  Y   -0.000016  -0.000017   0.000016   0.000017  -0.000005
       81  CL 5  Z   -0.000016  -0.000017   0.000017   0.000016  -0.000005
       82  CL 5  S   -0.008891  -0.008867   0.008867   0.008867   0.000090
       83  CL 5  X    0.000018   0.000019  -0.000022  -0.000022  -0.000014
       84  CL 5  Y    0.000018   0.000022  -0.000019  -0.000022  -0.000014
       85  CL 5  Z    0.000018   0.000022  -0.000022  -0.000019  -0.000014
       86  CL 5  S    0.000986   0.000848  -0.000848  -0.000848   0.000044
       87  CL 5  X   -0.000079  -0.000020   0.000052   0.000052  -0.000094
       88  CL 5  Y   -0.000079  -0.000052   0.000020   0.000052  -0.000094
       89  CL 5  Z   -0.000079  -0.000052   0.000052   0.000020  -0.000094
       90  CL 5 XX    0.003112   0.003112  -0.003116  -0.003116  -0.000020
       91  CL 5 YY    0.003112   0.003116  -0.003112  -0.003116  -0.000020
       92  CL 5 ZZ    0.003112   0.003116  -0.003116  -0.003112  -0.000020
       93  CL 5 XY    0.000004  -0.000000   0.000000   0.000001  -0.000014
       94  CL 5 XZ    0.000004  -0.000000   0.000001   0.000000  -0.000014
       95  CL 5 YZ    0.000004  -0.000001   0.000000   0.000000  -0.000014
    
                          6          7          8          9         10
                      -10.6019   -10.6019   -10.6019   -10.6019    -8.0707
                         A1         T2         T2         T2         T2
    		xxxxxxxxxxxxxxxxxxxxxxxxx			 
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     1.17 TOTAL CPU TIME =        1.3 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.3 SECONDS, CPU UTILIZATION IS  98.79%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3883.8246228059
                    TWO ELECTRON ENERGY =    1283.5522867591
               NUCLEAR REPULSION ENERGY =     473.2875979463
                                          ------------------
                           TOTAL ENERGY =   -2126.9847381005
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1283.5522867591
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6008.8184929430
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     473.2875979463
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4251.9786082376
                   TOTAL KINETIC ENERGY =    2124.9938701371
                     VIRIAL RATIO (V/T) =       2.0009368817
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000019  -0.000007  -0.000007  -0.000007   1.999983
        2             0.500005   0.500002   0.500002   0.500002   0.000004
        3             0.500005   0.500002   0.500002   0.500002   0.000004
        4             0.500005   0.500002   0.500002   0.500002   0.000004
        5             0.500005   0.500002   0.500002   0.500002   0.000004
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.002085   0.000793   0.000793   0.000793   0.000018
        2             0.499479   0.499802   0.499802   0.499802   0.499996
        3             0.499479   0.499802   0.499802   0.499802   0.499996
        4             0.499479   0.499802   0.499802   0.499802   0.499996
        5             0.499479   0.499802   0.499802   0.499802   0.499996
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000018   0.000018   0.000293   0.000118   0.000118
        2             0.499996   0.499996   0.499927   0.499971   0.499971
        3             0.499996   0.499996   0.499927   0.499971   0.499971
        4             0.499996   0.499996   0.499927   0.499971   0.499971
        5             0.499996   0.499996   0.499927   0.499971   0.499971
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000118   0.000000   0.000000   0.000000   0.000000
        2             0.499971   0.500000   0.500000   0.500000   0.500000
        3             0.499971   0.500000   0.500000   0.500000   0.500000
        4             0.499971   0.500000   0.500000   0.500000   0.500000
        5             0.499971   0.500000   0.500000   0.500000   0.500000
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000000   2.000087   2.000053   2.000053   2.000053
        2             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
        3             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
        4             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
        5             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.142183   0.055508   0.055508   0.055508   0.869637
        2             0.464454   0.486123   0.486123   0.486123   0.282591
        3             0.464454   0.486123   0.486123   0.486123   0.282591
        4             0.464454   0.486123   0.486123   0.486123   0.282591
        5             0.464454   0.486123   0.486123   0.486123   0.282591
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.457325   0.457325   0.457325   0.030278   0.030278
        2             0.385669   0.385669   0.385669   0.492431   0.492431
        3             0.385669   0.385669   0.385669   0.492431   0.492431
        4             0.385669   0.385669   0.385669   0.492431   0.492431
        5             0.385669   0.385669   0.385669   0.492431   0.492431
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.102426   0.102426   0.102426   0.000000   0.000000
        2             0.474393   0.474393   0.474393   0.500000   0.500000
        3             0.474393   0.474393   0.474393   0.500000   0.500000
        4             0.474393   0.474393   0.474393   0.500000   0.500000
        5             0.474393   0.474393   0.474393   0.500000   0.500000
    
                         41
    
                      2.000000
    
        1             0.000000
        2             0.500000
        3             0.500000
        4             0.500000
        5             0.500000
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99913     1.99862
                  2  SI 1  S      2.00097     1.96754
                  3  SI 1  X      1.99341     1.96321
                  4  SI 1  Y      1.99341     1.96321
                  5  SI 1  Z      1.99341     1.96321
                  6  SI 1  S      0.92966     0.40438
                  7  SI 1  X      0.50539     0.44672
                  8  SI 1  Y      0.50539     0.44672
                  9  SI 1  Z      0.50539     0.44672
                 10  SI 1  S     -0.01836     0.23927
                 11  SI 1  X      0.04011     0.22770
                 12  SI 1  Y      0.04011     0.22770
                 13  SI 1  Z      0.04011     0.22770
                 14  SI 1 XX      0.05447     0.18769
                 15  SI 1 YY      0.05447     0.18769
                 16  SI 1 ZZ      0.05447     0.18769
                 17  SI 1 XY      0.07732     0.09902
                 18  SI 1 XZ      0.07732     0.09902
                 19  SI 1 YZ      0.07732     0.09902
                 20  CL 2  S      1.99890     1.99847
                 21  CL 2  S      1.99882     1.98159
                 22  CL 2  X      1.99374     1.97101
                 23  CL 2  Y      1.99374     1.97101
                 24  CL 2  Z      1.99374     1.97101
                 25  CL 2  S      1.36506     0.64852
                 26  CL 2  X      1.17512     1.09427
                 27  CL 2  Y      1.17512     1.09427
                 28  CL 2  Z      1.17512     1.09427
                 29  CL 2  S      0.61848     0.46885
                 30  CL 2  X      0.58807     0.69192
                 31  CL 2  Y      0.58807     0.69192
                 32  CL 2  Z      0.58807     0.69192
                 33  CL 2 XX      0.00171     0.25770
                 34  CL 2 YY      0.00171     0.25770
                 35  CL 2 ZZ      0.00171     0.25770
                 36  CL 2 XY      0.00398     0.00405
                 37  CL 2 XZ      0.00398     0.00405
                 38  CL 2 YZ      0.00398     0.00405
                 39  CL 3  S      1.99890     1.99847
                 40  CL 3  S      1.99882     1.98159
                 41  CL 3  X      1.99374     1.97101
                 42  CL 3  Y      1.99374     1.97101
                 43  CL 3  Z      1.99374     1.97101
                 44  CL 3  S      1.36506     0.64852
                 45  CL 3  X      1.17512     1.09427
                 46  CL 3  Y      1.17512     1.09427
                 47  CL 3  Z      1.17512     1.09427
                 48  CL 3  S      0.61848     0.46885
                 49  CL 3  X      0.58807     0.69192
                 50  CL 3  Y      0.58807     0.69192
                 51  CL 3  Z      0.58807     0.69192
                 52  CL 3 XX      0.00171     0.25770
                 53  CL 3 YY      0.00171     0.25770
                 54  CL 3 ZZ      0.00171     0.25770
                 55  CL 3 XY      0.00398     0.00405
                 56  CL 3 XZ      0.00398     0.00405
                 57  CL 3 YZ      0.00398     0.00405
                 58  CL 4  S      1.99890     1.99847
                 59  CL 4  S      1.99882     1.98159
                 60  CL 4  X      1.99374     1.97101
                 61  CL 4  Y      1.99374     1.97101
                 62  CL 4  Z      1.99374     1.97101
                 63  CL 4  S      1.36506     0.64852
                 64  CL 4  X      1.17512     1.09427
                 65  CL 4  Y      1.17512     1.09427
                 66  CL 4  Z      1.17512     1.09427
                 67  CL 4  S      0.61848     0.46885
                 68  CL 4  X      0.58807     0.69192
                 69  CL 4  Y      0.58807     0.69192
                 70  CL 4  Z      0.58807     0.69192
                 71  CL 4 XX      0.00171     0.25770
                 72  CL 4 YY      0.00171     0.25770
                 73  CL 4 ZZ      0.00171     0.25770
                 74  CL 4 XY      0.00398     0.00405
                 75  CL 4 XZ      0.00398     0.00405
                 76  CL 4 YZ      0.00398     0.00405
                 77  CL 5  S      1.99890     1.99847
                 78  CL 5  S      1.99882     1.98159
                 79  CL 5  X      1.99374     1.97101
                 80  CL 5  Y      1.99374     1.97101
                 81  CL 5  Z      1.99374     1.97101
                 82  CL 5  S      1.36506     0.64852
                 83  CL 5  X      1.17512     1.09427
                 84  CL 5  Y      1.17512     1.09427
                 85  CL 5  Z      1.17512     1.09427
                 86  CL 5  S      0.61848     0.46885
                 87  CL 5  X      0.58807     0.69192
                 88  CL 5  Y      0.58807     0.69192
                 89  CL 5  Z      0.58807     0.69192
                 90  CL 5 XX      0.00171     0.25770
                 91  CL 5 YY      0.00171     0.25770
                 92  CL 5 ZZ      0.00171     0.25770
                 93  CL 5 XY      0.00398     0.00405
                 94  CL 5 XZ      0.00398     0.00405
                 95  CL 5 YZ      0.00398     0.00405
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7569938
        2    0.2916271  17.0398215
        3    0.2916271  -0.0207747  17.0398215
        4    0.2916271  -0.0207747  -0.0207747  17.0398215
        5    0.2916271  -0.0207747  -0.0207747  -0.0207747  17.0398215
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           12.923502    1.076498        13.382829    0.617171
        2 CL           17.269124   -0.269124        17.154293   -0.154293
        3 CL           17.269124   -0.269124        17.154293   -0.154293
        4 CL           17.269124   -0.269124        17.154293   -0.154293
        5 CL           17.269124   -0.269124        17.154293   -0.154293
    
              -------------------------------
              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  2.252  0.961        1   3  2.252  0.961        1   4  2.252  0.961
        1   5  2.252  0.961
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                3.845       3.845       0.000
        2 CL                1.010       1.010      -0.000
        3 CL                1.010       1.010      -0.000
        4 CL                1.010       1.010      -0.000
        5 CL                1.010       1.010      -0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.03 TOTAL CPU TIME =        1.3 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.4 SECONDS, CPU UTILIZATION IS  98.89%
    
     BEGINNING ONE ELECTRON GRADIENT...
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        1.4 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.4 SECONDS, CPU UTILIZATION IS  98.86%
    
              ----------------------
              GRADIENT OF THE ENERGY
              ----------------------
    
     THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     130286 WORDS.
     USING    1102889 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS.
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED         1411/         330 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS      2674
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.47 TOTAL CPU TIME =        1.9 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.9 SECONDS, CPU UTILIZATION IS  99.15%
    
              NSERCH=  0     ENERGY=   -2126.9847381
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0381369    -0.0381369    -0.0381369
        3  CL          17.0    -0.0381369     0.0381369    -0.0381369
        4  CL          17.0    -0.0381369    -0.0381369     0.0381369
        5  CL          17.0     0.0381369     0.0381369     0.0381369
    
              MAXIMUM GRADIENT = 0.0381369    RMS GRADIENT = 0.0341107
    
     NSERCH:   0  E=    -2126.9847381005  GRAD. MAX=  0.0381369  R.M.S.=  0.0341107
    
              FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.372657
              TRIM/QA LAMBDA FOR NON-TS MODES =  -0.08585808
              TRIM/QA STEP HAS LENGTH         =   0.300000
              RADIUS OF STEP TAKEN=   0.30000  CURRENT TRUST RADIUS=   0.30000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   1 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2541719059   1.2541719059   1.2541719059
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2541719059  -1.2541719059  -1.2541719059
     CL         17.0  -1.2541719059   1.2541719059  -1.2541719059
     CL         17.0  -1.2541719059  -1.2541719059   1.2541719059
     CL         17.0   1.2541719059   1.2541719059   1.2541719059
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.1722895 *  2.1722895 *  2.1722895 *  2.1722895 *
       2 CL      2.1722895 *  0.0000000    3.5473338    3.5473338    3.5473338  
       3 CL      2.1722895 *  3.5473338    0.0000000    3.5473338    3.5473338  
       4 CL      2.1722895 *  3.5473338    3.5473338    0.0000000    3.5473338  
       5 CL      2.1722895 *  3.5473338    3.5473338    3.5473338    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        1.9 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.9 SECONDS, CPU UTILIZATION IS  99.21%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        1.9 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.9 SECONDS, CPU UTILIZATION IS  99.21%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  4.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0168855784 -2127.0168855784   0.021909429   0.023001289         675615       1211
       2  1  0    -2127.0195567393    -0.0026711610   0.018251834   0.012259911         665081       1442
       3  2  0    -2127.0198603429    -0.0003036035   0.003062078   0.002015607         660603       1499
       4  3  0    -2127.0199220348    -0.0000616919   0.001603102   0.000957809         651373       1568
       5  4  0    -2127.0199255491    -0.0000035143   0.000163013   0.000115757         642573       1636
       6  5  0    -2127.0199258619    -0.0000003129   0.000058343   0.000024480         632385       1690
       7  6  0    -2127.0199258773    -0.0000000154   0.000008179   0.000003092         604477       1815
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0199258773 AFTER   7 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.69 TOTAL CPU TIME =        2.6 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        2.6 SECONDS, CPU UTILIZATION IS  99.38%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        2.6 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        2.6 SECONDS, CPU UTILIZATION IS  99.43%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.48 TOTAL CPU TIME =        3.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.1 SECONDS, CPU UTILIZATION IS  99.48%
    
              NSERCH=  1     ENERGY=   -2127.0199259
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0288805    -0.0288805    -0.0288805
        3  CL          17.0    -0.0288805     0.0288805    -0.0288805
        4  CL          17.0    -0.0288805    -0.0288805     0.0288805
        5  CL          17.0     0.0288805     0.0288805     0.0288805
    
              MAXIMUM GRADIENT = 0.0288805    RMS GRADIENT = 0.0258315
    
     NSERCH:   1  E=    -2127.0199258773  GRAD. MAX=  0.0288805  R.M.S.=  0.0258315
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0351877769
              PREDICTED ENERGY CHANGE WAS  -0.0236801350 RATIO=  1.486
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.936021
              TRIM/QA LAMBDA FOR NON-TS MODES =  -0.22660033
              TRIM/QA STEP HAS LENGTH         =   0.300000
              RADIUS OF STEP TAKEN=   0.30000  CURRENT TRUST RADIUS=   0.30000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   2 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2083438118   1.2083438118   1.2083438118
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2083438118  -1.2083438118  -1.2083438118
     CL         17.0  -1.2083438118   1.2083438118  -1.2083438118
     CL         17.0  -1.2083438118  -1.2083438118   1.2083438118
     CL         17.0   1.2083438118   1.2083438118   1.2083438118
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0929129 *  2.0929129 *  2.0929129 *  2.0929129 *
       2 CL      2.0929129 *  0.0000000    3.4177124    3.4177124    3.4177124  
       3 CL      2.0929129 *  3.4177124    0.0000000    3.4177124    3.4177124  
       4 CL      2.0929129 *  3.4177124    3.4177124    0.0000000    3.4177124  
       5 CL      2.0929129 *  3.4177124    3.4177124    3.4177124    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        3.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.1 SECONDS, CPU UTILIZATION IS  99.49%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        3.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.1 SECONDS, CPU UTILIZATION IS  99.49%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  4.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0397991667 -2127.0397991667   0.029169016   0.023478985         692864       1124
       2  1  0    -2127.0426772335    -0.0028780669   0.018973327   0.012933414         681332       1331
       3  2  0    -2127.0430155280    -0.0003382945   0.002967828   0.002067594         675266       1396
       4  3  0    -2127.0430814611    -0.0000659331   0.001444218   0.000902540         667220       1466
       5  4  0    -2127.0430847928    -0.0000033317   0.000152362   0.000107532         653304       1569
       6  5  0    -2127.0430850703    -0.0000002775   0.000060686   0.000025551         644999       1638
       7  6  0    -2127.0430850848    -0.0000000145   0.000007206   0.000002918         628938       1713
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.6 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0430850848 AFTER   7 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.70 TOTAL CPU TIME =        3.8 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.8 SECONDS, CPU UTILIZATION IS  99.58%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        3.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.9 SECONDS, CPU UTILIZATION IS  99.61%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.52 TOTAL CPU TIME =        4.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.4 SECONDS, CPU UTILIZATION IS  99.66%
    
              NSERCH=  2     ENERGY=   -2127.0430851
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0147632    -0.0147632    -0.0147632
        3  CL          17.0    -0.0147632     0.0147632    -0.0147632
        4  CL          17.0    -0.0147632    -0.0147632     0.0147632
        5  CL          17.0     0.0147632     0.0147632     0.0147632
    
              MAXIMUM GRADIENT = 0.0147632    RMS GRADIENT = 0.0132046
    
     NSERCH:   2  E=    -2127.0430850848  GRAD. MAX=  0.0147632  R.M.S.=  0.0132046
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0231592074
              PREDICTED ENERGY CHANGE WAS  -0.0252037828 RATIO=  0.919
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.313727
              RADIUS OF STEP TAKEN=   0.31373  CURRENT TRUST RADIUS=   0.50000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   3 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1604188111   1.1604188111   1.1604188111
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1604188111  -1.1604188111  -1.1604188111
     CL         17.0  -1.1604188111   1.1604188111  -1.1604188111
     CL         17.0  -1.1604188111  -1.1604188111   1.1604188111
     CL         17.0   1.1604188111   1.1604188111   1.1604188111
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0099043 *  2.0099043 *  2.0099043 *  2.0099043 *
       2 CL      2.0099043 *  0.0000000    3.2821600    3.2821600    3.2821600  
       3 CL      2.0099043 *  3.2821600    0.0000000    3.2821600    3.2821600  
       4 CL      2.0099043 *  3.2821600    3.2821600    0.0000000    3.2821600  
       5 CL      2.0099043 *  3.2821600    3.2821600    3.2821600    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        4.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.4 SECONDS, CPU UTILIZATION IS  99.66%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        4.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.4 SECONDS, CPU UTILIZATION IS  99.64%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  1.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0441603699 -2127.0441603699   0.045741656   0.024673390         712483       1043
       2  1  0    -2127.0475759213    -0.0034155514   0.021324166   0.013947826         702940       1216
       3  2  0    -2127.0480082264    -0.0004323051   0.003161892   0.002320101         694756       1276
       4  3  0    -2127.0480821945    -0.0000739682   0.001408014   0.000859056         688849       1337
       5  4  0    -2127.0480854822    -0.0000032877   0.000176010   0.000102882         671366       1464
       6  5  0    -2127.0480857305    -0.0000002483   0.000064198   0.000027412         659059       1560
       7  6  0    -2127.0480857450    -0.0000000145   0.000008933   0.000003048         646451       1642
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.6 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0480857450 AFTER   7 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.72 TOTAL CPU TIME =        5.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.1 SECONDS, CPU UTILIZATION IS  99.71%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        5.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.2 SECONDS, CPU UTILIZATION IS  99.71%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.52 TOTAL CPU TIME =        5.7 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.7 SECONDS, CPU UTILIZATION IS  99.46%
    
              NSERCH=  3     ENERGY=   -2127.0480857
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0    -0.0069156     0.0069156     0.0069156
        3  CL          17.0     0.0069156    -0.0069156     0.0069156
        4  CL          17.0     0.0069156     0.0069156    -0.0069156
        5  CL          17.0    -0.0069156    -0.0069156    -0.0069156
    
              MAXIMUM GRADIENT = 0.0069156    RMS GRADIENT = 0.0061855
    
     NSERCH:   3  E=    -2127.0480857450  GRAD. MAX=  0.0069156  R.M.S.=  0.0061855
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0050006602
              PREDICTED ENERGY CHANGE WAS  -0.0080222098 RATIO=  0.623
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.100080
              RADIUS OF STEP TAKEN=   0.10008  CURRENT TRUST RADIUS=   0.31373
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   4 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1757070406   1.1757070406   1.1757070406
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1757070406  -1.1757070406  -1.1757070406
     CL         17.0  -1.1757070406   1.1757070406  -1.1757070406
     CL         17.0  -1.1757070406  -1.1757070406   1.1757070406
     CL         17.0   1.1757070406   1.1757070406   1.1757070406
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0363843 *  2.0363843 *  2.0363843 *  2.0363843 *
       2 CL      2.0363843 *  0.0000000    3.3254017    3.3254017    3.3254017  
       3 CL      2.0363843 *  3.3254017    0.0000000    3.3254017    3.3254017  
       4 CL      2.0363843 *  3.3254017    3.3254017    0.0000000    3.3254017  
       5 CL      2.0363843 *  3.3254017    3.3254017    3.3254017    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        5.7 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.7 SECONDS, CPU UTILIZATION IS  99.46%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        5.7 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.7 SECONDS, CPU UTILIZATION IS  99.46%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  1.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0486853639 -2127.0486853639   0.016476281   0.007783037         706278       1072
       2  1  0    -2127.0490490141    -0.0003636502   0.006727989   0.004481974         687169       1329
       3  2  0    -2127.0490940505    -0.0000450364   0.001018208   0.000734686         679850       1389
       4  3  0    -2127.0491018103    -0.0000077598   0.000464124   0.000292857         669471       1467
       5  4  0    -2127.0491021832    -0.0000003730   0.000060400   0.000033337         653388       1580
       6  5  0    -2127.0491022118    -0.0000000286   0.000020884   0.000008742         643243       1651
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491022118 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.61 TOTAL CPU TIME =        6.3 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.3 SECONDS, CPU UTILIZATION IS  99.27%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        6.3 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.4 SECONDS, CPU UTILIZATION IS  99.28%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.53 TOTAL CPU TIME =        6.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.9 SECONDS, CPU UTILIZATION IS  99.33%
    
              NSERCH=  4     ENERGY=   -2127.0491022
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0008992    -0.0008992    -0.0008992
        3  CL          17.0    -0.0008992     0.0008992    -0.0008992
        4  CL          17.0    -0.0008992    -0.0008992     0.0008992
        5  CL          17.0     0.0008992     0.0008992     0.0008992
    
              MAXIMUM GRADIENT = 0.0008992    RMS GRADIENT = 0.0008043
    
     NSERCH:   4  E=    -2127.0491022118  GRAD. MAX=  0.0008992  R.M.S.=  0.0008043
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0010164668
              PREDICTED ENERGY CHANGE WAS  -0.0011987789 RATIO=  0.848
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.011516
              RADIUS OF STEP TAKEN=   0.01152  CURRENT TRUST RADIUS=   0.14153
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   5 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1739478558   1.1739478558   1.1739478558
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1739478558  -1.1739478558  -1.1739478558
     CL         17.0  -1.1739478558   1.1739478558  -1.1739478558
     CL         17.0  -1.1739478558  -1.1739478558   1.1739478558
     CL         17.0   1.1739478558   1.1739478558   1.1739478558
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0333373 *  2.0333373 *  2.0333373 *  2.0333373 *
       2 CL      2.0333373 *  0.0000000    3.3204260    3.3204260    3.3204260  
       3 CL      2.0333373 *  3.3204260    0.0000000    3.3204260    3.3204260  
       4 CL      2.0333373 *  3.3204260    3.3204260    0.0000000    3.3204260  
       5 CL      2.0333373 *  3.3204260    3.3204260    3.3204260    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        6.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.9 SECONDS, CPU UTILIZATION IS  99.34%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        6.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.9 SECONDS, CPU UTILIZATION IS  99.34%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491156783 -2127.0491156783   0.001805134   0.000899772         706841       1068
       2  1  0    -2127.0491204114    -0.0000047331   0.000771959   0.000514157         668032       1497
       3  2  0    -2127.0491209977    -0.0000005863   0.000116976   0.000083454         659395       1560
       4  3  0    -2127.0491210994    -0.0000001017   0.000053037   0.000033316         647534       1624
       5  4  0    -2127.0491211042    -0.0000000047   0.000006781   0.000003789         627340       1719
       6  5  0    -2127.0491211046    -0.0000000004   0.000002390   0.000001006         602319       1837
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491211046 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.61 TOTAL CPU TIME =        7.5 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        7.5 SECONDS, CPU UTILIZATION IS  99.39%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        7.5 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        7.6 SECONDS, CPU UTILIZATION IS  99.39%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.53 TOTAL CPU TIME =        8.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        8.1 SECONDS, CPU UTILIZATION IS  99.42%
    
              NSERCH=  5     ENERGY=   -2127.0491211
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0000462    -0.0000462    -0.0000462
        3  CL          17.0    -0.0000462     0.0000462    -0.0000462
        4  CL          17.0    -0.0000462    -0.0000462     0.0000462
        5  CL          17.0     0.0000462     0.0000462     0.0000462
    
              MAXIMUM GRADIENT = 0.0000462    RMS GRADIENT = 0.0000413
    
     NSERCH:   5  E=    -2127.0491211046  GRAD. MAX=  0.0000462  R.M.S.=  0.0000413
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0000188928
              PREDICTED ENERGY CHANGE WAS  -0.0000179365 RATIO=  1.053
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.000623
              RADIUS OF STEP TAKEN=   0.00062  CURRENT TRUST RADIUS=   0.05000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   6 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433  -1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433   1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433  -1.1738526433   1.1738526433
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0331724 *  2.0331724 *  2.0331724 *  2.0331724 *
       2 CL      2.0331724 *  0.0000000    3.3201567    3.3201567    3.3201567  
       3 CL      2.0331724 *  3.3201567    0.0000000    3.3201567    3.3201567  
       4 CL      2.0331724 *  3.3201567    3.3201567    0.0000000    3.3201567  
       5 CL      2.0331724 *  3.3201567    3.3201567    3.3201567    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        8.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        8.1 SECONDS, CPU UTILIZATION IS  99.42%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        8.1 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        8.1 SECONDS, CPU UTILIZATION IS  99.43%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491211377 -2127.0491211377   0.000098592   0.000048504         707008       1067
       2  1  0    -2127.0491211514    -0.0000000137   0.000041865   0.000027821         633306       1693
       3  2  0    -2127.0491211528    -0.0000000014   0.000006320   0.000004538         617880       1775
       4  3  0    -2127.0491211531    -0.0000000003   0.000002885   0.000001804         597259       1866
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.3 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491211531 AFTER   4 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.42 TOTAL CPU TIME =        8.5 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        8.5 SECONDS, CPU UTILIZATION IS  99.46%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        8.5 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        8.6 SECONDS, CPU UTILIZATION IS  99.46%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.53 TOTAL CPU TIME =        9.1 (    0.2 MIN)
     TOTAL WALL CLOCK TIME=        9.1 SECONDS, CPU UTILIZATION IS  99.48%
    
              NSERCH=  6     ENERGY=   -2127.0491212
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0    -0.0000004     0.0000004     0.0000004
        3  CL          17.0     0.0000004    -0.0000004     0.0000004
        4  CL          17.0     0.0000004     0.0000004    -0.0000004
        5  CL          17.0    -0.0000004    -0.0000004    -0.0000004
    
              MAXIMUM GRADIENT = 0.0000004    RMS GRADIENT = 0.0000004
    
     NSERCH:   6  E=    -2127.0491211531  GRAD. MAX=  0.0000004  R.M.S.=  0.0000004
    
    
          ***** EQUILIBRIUM GEOMETRY LOCATED *****
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433  -1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433   1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433  -1.1738526433   1.1738526433
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0331724 *  2.0331724 *  2.0331724 *  2.0331724 *
       2 CL      2.0331724 *  0.0000000    3.3201567    3.3201567    3.3201567  
       3 CL      2.0331724 *  3.3201567    0.0000000    3.3201567    3.3201567  
       4 CL      2.0331724 *  3.3201567    3.3201567    0.0000000    3.3201567  
       5 CL      2.0331724 *  3.3201567    3.3201567    3.3201567    0.0000000  
    
      * ... LESS THAN  3.000
    
    
              NUCLEAR ENERGY    =      524.1491603068
              ELECTRONIC ENERGY =    -2651.1982814599
              TOTAL ENERGY      =    -2127.0491211531
    
              ------------------
              MOLECULAR ORBITALS
              ------------------
    
                          1          2          3          4          5
                     -104.8557  -104.8557  -104.8557  -104.8557   -68.9600
                         A1         T2         T2         T2         A1  
        1  SI 1  S   -0.000004   0.000000   0.000000   0.000000  -0.996868
        2  SI 1  S    0.000012   0.000000   0.000000   0.000000  -0.012460
        3  SI 1  X    0.000000  -0.000000   0.000000   0.000000   0.000000
        4  SI 1  Y    0.000000   0.000000  -0.000000   0.000000   0.000000
        5  SI 1  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
        6  SI 1  S   -0.000217   0.000000   0.000000   0.000000   0.016914
        7  SI 1  X    0.000000  -0.000063   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000  -0.000063   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000  -0.000063   0.000000
       10  SI 1  S    0.000969   0.000000   0.000000   0.000000  -0.001002
       11  SI 1  X    0.000000   0.000295   0.000000   0.000000   0.000000
       12  SI 1  Y    0.000000   0.000000   0.000295   0.000000   0.000000
       13  SI 1  Z    0.000000   0.000000   0.000000   0.000295   0.000000
       14  SI 1 XX    0.000023   0.000000   0.000000   0.000000  -0.005959
       15  SI 1 YY    0.000023   0.000000   0.000000   0.000000  -0.005959
       16  SI 1 ZZ    0.000023   0.000000   0.000000   0.000000  -0.005959
       17  SI 1 XY    0.000000   0.000000   0.000000  -0.000036   0.000000
       18  SI 1 XZ    0.000000   0.000000  -0.000036   0.000000   0.000000
       19  SI 1 YZ    0.000000  -0.000036   0.000000   0.000000   0.000000
       20  CL 2  S   -0.498057  -0.498057   0.498057   0.498057  -0.000003
       21  CL 2  S   -0.007315  -0.007317   0.007317   0.007317   0.000004
       22  CL 2  X    0.000016   0.000015  -0.000017  -0.000017   0.000012
       23  CL 2  Y   -0.000016  -0.000017   0.000015   0.000017  -0.000012
       24  CL 2  Z   -0.000016  -0.000017   0.000017   0.000015  -0.000012
       25  CL 2  S    0.008903   0.008885  -0.008885  -0.008885  -0.000165
       26  CL 2  X   -0.000021  -0.000017   0.000026   0.000026  -0.000030
       27  CL 2  Y    0.000021   0.000026  -0.000017  -0.000026   0.000030
       28  CL 2  Z    0.000021   0.000026  -0.000026  -0.000017   0.000030
       29  CL 2  S   -0.001035  -0.000893   0.000893   0.000893  -0.000322
       30  CL 2  X    0.000078   0.000022  -0.000058  -0.000058   0.000172
       31  CL 2  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000172
       32  CL 2  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000172
       33  CL 2 XX   -0.003112  -0.003114   0.003114   0.003114   0.000085
       34  CL 2 YY   -0.003112  -0.003114   0.003114   0.003114   0.000085
       35  CL 2 ZZ   -0.003112  -0.003114   0.003114   0.003114   0.000085
       36  CL 2 XY    0.000000   0.000001  -0.000001   0.000007  -0.000056
       37  CL 2 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000056
       38  CL 2 YZ   -0.000000   0.000007   0.000001   0.000001   0.000056
       39  CL 3  S   -0.498057   0.498057  -0.498057   0.498057  -0.000003
       40  CL 3  S   -0.007315   0.007317  -0.007317   0.007317   0.000004
       41  CL 3  X   -0.000016   0.000015  -0.000017   0.000017  -0.000012
       42  CL 3  Y    0.000016  -0.000017   0.000015  -0.000017   0.000012
       43  CL 3  Z   -0.000016   0.000017  -0.000017   0.000015  -0.000012
       44  CL 3  S    0.008903  -0.008885   0.008885  -0.008885  -0.000165
       45  CL 3  X    0.000021  -0.000017   0.000026  -0.000026   0.000030
       46  CL 3  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000030
       47  CL 3  Z    0.000021  -0.000026   0.000026  -0.000017   0.000030
       48  CL 3  S   -0.001035   0.000893  -0.000893   0.000893  -0.000322
       49  CL 3  X   -0.000078   0.000022  -0.000058   0.000058  -0.000172
       50  CL 3  Y    0.000078  -0.000058   0.000022  -0.000058   0.000172
       51  CL 3  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000172
       52  CL 3 XX   -0.003112   0.003114  -0.003114   0.003114   0.000085
       53  CL 3 YY   -0.003112   0.003114  -0.003114   0.003114   0.000085
       54  CL 3 ZZ   -0.003112   0.003114  -0.003114   0.003114   0.000085
       55  CL 3 XY    0.000000  -0.000001   0.000001   0.000007  -0.000056
       56  CL 3 XZ   -0.000000   0.000001   0.000007   0.000001   0.000056
       57  CL 3 YZ    0.000000   0.000007   0.000001  -0.000001  -0.000056
       58  CL 4  S   -0.498057   0.498057   0.498057  -0.498057  -0.000003
       59  CL 4  S   -0.007315   0.007317   0.007317  -0.007317   0.000004
       60  CL 4  X   -0.000016   0.000015   0.000017  -0.000017  -0.000012
       61  CL 4  Y   -0.000016   0.000017   0.000015  -0.000017  -0.000012
       62  CL 4  Z    0.000016  -0.000017  -0.000017   0.000015   0.000012
       63  CL 4  S    0.008903  -0.008885  -0.008885   0.008885  -0.000165
       64  CL 4  X    0.000021  -0.000017  -0.000026   0.000026   0.000030
       65  CL 4  Y    0.000021  -0.000026  -0.000017   0.000026   0.000030
       66  CL 4  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000030
       67  CL 4  S   -0.001035   0.000893   0.000893  -0.000893  -0.000322
       68  CL 4  X   -0.000078   0.000022   0.000058  -0.000058  -0.000172
       69  CL 4  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000172
       70  CL 4  Z    0.000078  -0.000058  -0.000058   0.000022   0.000172
       71  CL 4 XX   -0.003112   0.003114   0.003114  -0.003114   0.000085
       72  CL 4 YY   -0.003112   0.003114   0.003114  -0.003114   0.000085
       73  CL 4 ZZ   -0.003112   0.003114   0.003114  -0.003114   0.000085
       74  CL 4 XY   -0.000000   0.000001   0.000001   0.000007   0.000056
       75  CL 4 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000056
       76  CL 4 YZ    0.000000   0.000007  -0.000001   0.000001  -0.000056
       77  CL 5  S   -0.498057  -0.498057  -0.498057  -0.498057  -0.000003
       78  CL 5  S   -0.007315  -0.007317  -0.007317  -0.007317   0.000004
       79  CL 5  X    0.000016   0.000015   0.000017   0.000017   0.000012
       80  CL 5  Y    0.000016   0.000017   0.000015   0.000017   0.000012
       81  CL 5  Z    0.000016   0.000017   0.000017   0.000015   0.000012
       82  CL 5  S    0.008903   0.008885   0.008885   0.008885  -0.000165
       83  CL 5  X   -0.000021  -0.000017  -0.000026  -0.000026  -0.000030
       84  CL 5  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000030
       85  CL 5  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000030
       86  CL 5  S   -0.001035  -0.000893  -0.000893  -0.000893  -0.000322
       87  CL 5  X    0.000078   0.000022   0.000058   0.000058   0.000172
       88  CL 5  Y    0.000078   0.000058   0.000022   0.000058   0.000172
       89  CL 5  Z    0.000078   0.000058   0.000058   0.000022   0.000172
       90  CL 5 XX   -0.003112  -0.003114  -0.003114  -0.003114   0.000085
       91  CL 5 YY   -0.003112  -0.003114  -0.003114  -0.003114   0.000085
       92  CL 5 ZZ   -0.003112  -0.003114  -0.003114  -0.003114   0.000085
       93  CL 5 XY   -0.000000  -0.000001  -0.000001   0.000007   0.000056
       94  CL 5 XZ   -0.000000  -0.000001   0.000007  -0.000001   0.000056
       95  CL 5 YZ   -0.000000   0.000007  -0.000001  -0.000001   0.000056
    
                          6          7          8          9         10
                      -10.5921   -10.5921   -10.5921   -10.5921    -8.0610
                         T2         T2         T2         A1         T2  
         xxxxxxxxxxxxxxxxxxx
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3986.1480699397
                    TWO ELECTRON ENERGY =    1334.9497884797
               NUCLEAR REPULSION ENERGY =     524.1491603068
                                          ------------------
                           TOTAL ENERGY =   -2127.0491211531
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1334.9497884797
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6112.3646903251
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     524.1491603068
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4253.2657415386
                   TOTAL KINETIC ENERGY =    2126.2166203855
                     VIRIAL RATIO (V/T) =       2.0003915409
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000027  -0.000009  -0.000009  -0.000009   1.999943
        2             0.500007   0.500002   0.500002   0.500002   0.000014
        3             0.500007   0.500002   0.500002   0.500002   0.000014
        4             0.500007   0.500002   0.500002   0.500002   0.000014
        5             0.500007   0.500002   0.500002   0.500002   0.000014
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.001097   0.001097   0.001097   0.003411  -0.000146
        2             0.499726   0.499726   0.499726   0.499147   0.500037
        3             0.499726   0.499726   0.499726   0.499147   0.500037
        4             0.499726   0.499726   0.499726   0.499147   0.500037
        5             0.499726   0.499726   0.499726   0.499147   0.500037
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000146  -0.000146   0.000145   0.000189   0.000189
        2             0.500037   0.500037   0.499964   0.499953   0.499953
        3             0.500037   0.500037   0.499964   0.499953   0.499953
        4             0.500037   0.500037   0.499964   0.499953   0.499953
        5             0.500037   0.500037   0.499964   0.499953   0.499953
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000189   0.000000   0.000000   0.000000  -0.000005
        2             0.499953   0.500000   0.500000   0.500000   0.500001
        3             0.499953   0.500000   0.500000   0.500000   0.500001
        4             0.499953   0.500000   0.500000   0.500000   0.500001
        5             0.499953   0.500000   0.500000   0.500000   0.500001
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000005   2.000584   2.000264   2.000264   2.000264
        2             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        3             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        4             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        5             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.239866   0.120274   0.120274   0.120274   0.656931
        2             0.440034   0.469932   0.469932   0.469932   0.335767
        3             0.440034   0.469932   0.469932   0.469932   0.335767
        4             0.440034   0.469932   0.469932   0.469932   0.335767
        5             0.440034   0.469932   0.469932   0.469932   0.335767
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.470590   0.470590   0.470590   0.060869   0.060869
        2             0.382352   0.382352   0.382352   0.484783   0.484783
        3             0.382352   0.382352   0.382352   0.484783   0.484783
        4             0.382352   0.382352   0.382352   0.484783   0.484783
        5             0.382352   0.382352   0.382352   0.484783   0.484783
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.144429   0.144429   0.144429   0.000000   0.000000
        2             0.463893   0.463893   0.463893   0.500000   0.500000
        3             0.463893   0.463893   0.463893   0.500000   0.500000
        4             0.463893   0.463893   0.463893   0.500000   0.500000
        5             0.463893   0.463893   0.463893   0.500000   0.500000
    
                         41
    
                      2.000000
    
        1             0.000000
        2             0.500000
        3             0.500000
        4             0.500000
        5             0.500000
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99911     1.99858
                  2  SI 1  S      2.00045     1.96320
                  3  SI 1  X      1.99349     1.96499
                  4  SI 1  Y      1.99349     1.96499
                  5  SI 1  Z      1.99349     1.96499
                  6  SI 1  S      0.90338     0.37124
                  7  SI 1  X      0.58133     0.50698
                  8  SI 1  Y      0.58133     0.50698
                  9  SI 1  Z      0.58133     0.50698
                 10  SI 1  S     -0.08127     0.20004
                 11  SI 1  X      0.04384     0.22692
                 12  SI 1  Y      0.04384     0.22692
                 13  SI 1  Z      0.04384     0.22692
                 14  SI 1 XX      0.06697     0.20446
                 15  SI 1 YY      0.06697     0.20446
                 16  SI 1 ZZ      0.06697     0.20446
                 17  SI 1 XY      0.11803     0.15539
                 18  SI 1 XZ      0.11803     0.15539
                 19  SI 1 YZ      0.11803     0.15539
                 20  CL 2  S      1.99889     1.99843
                 21  CL 2  S      1.99869     1.98092
                 22  CL 2  X      1.99382     1.97179
                 23  CL 2  Y      1.99382     1.97179
                 24  CL 2  Z      1.99382     1.97179
                 25  CL 2  S      1.34849     0.63537
                 26  CL 2  X      1.20149     1.11357
                 27  CL 2  Y      1.20149     1.11357
                 28  CL 2  Z      1.20149     1.11357
                 29  CL 2  S      0.59247     0.44327
                 30  CL 2  X      0.54569     0.66056
                 31  CL 2  Y      0.54569     0.66056
                 32  CL 2  Z      0.54569     0.66056
                 33  CL 2 XX      0.00474     0.25338
                 34  CL 2 YY      0.00474     0.25338
                 35  CL 2 ZZ      0.00474     0.25338
                 36  CL 2 XY      0.00536     0.00561
                 37  CL 2 XZ      0.00536     0.00561
                 38  CL 2 YZ      0.00536     0.00561
                 39  CL 3  S      1.99889     1.99843
                 40  CL 3  S      1.99869     1.98092
                 41  CL 3  X      1.99382     1.97179
                 42  CL 3  Y      1.99382     1.97179
                 43  CL 3  Z      1.99382     1.97179
                 44  CL 3  S      1.34849     0.63537
                 45  CL 3  X      1.20149     1.11357
                 46  CL 3  Y      1.20149     1.11357
                 47  CL 3  Z      1.20149     1.11357
                 48  CL 3  S      0.59247     0.44327
                 49  CL 3  X      0.54569     0.66056
                 50  CL 3  Y      0.54569     0.66056
                 51  CL 3  Z      0.54569     0.66056
                 52  CL 3 XX      0.00474     0.25338
                 53  CL 3 YY      0.00474     0.25338
                 54  CL 3 ZZ      0.00474     0.25338
                 55  CL 3 XY      0.00536     0.00561
                 56  CL 3 XZ      0.00536     0.00561
                 57  CL 3 YZ      0.00536     0.00561
                 58  CL 4  S      1.99889     1.99843
                 59  CL 4  S      1.99869     1.98092
                 60  CL 4  X      1.99382     1.97179
                 61  CL 4  Y      1.99382     1.97179
                 62  CL 4  Z      1.99382     1.97179
                 63  CL 4  S      1.34849     0.63537
                 64  CL 4  X      1.20149     1.11357
                 65  CL 4  Y      1.20149     1.11357
                 66  CL 4  Z      1.20149     1.11357
                 67  CL 4  S      0.59247     0.44327
                 68  CL 4  X      0.54569     0.66056
                 69  CL 4  Y      0.54569     0.66056
                 70  CL 4  Z      0.54569     0.66056
                 71  CL 4 XX      0.00474     0.25338
                 72  CL 4 YY      0.00474     0.25338
                 73  CL 4 ZZ      0.00474     0.25338
                 74  CL 4 XY      0.00536     0.00561
                 75  CL 4 XZ      0.00536     0.00561
                 76  CL 4 YZ      0.00536     0.00561
                 77  CL 5  S      1.99889     1.99843
                 78  CL 5  S      1.99869     1.98092
                 79  CL 5  X      1.99382     1.97179
                 80  CL 5  Y      1.99382     1.97179
                 81  CL 5  Z      1.99382     1.97179
                 82  CL 5  S      1.34849     0.63537
                 83  CL 5  X      1.20149     1.11357
                 84  CL 5  Y      1.20149     1.11357
                 85  CL 5  Z      1.20149     1.11357
                 86  CL 5  S      0.59247     0.44327
                 87  CL 5  X      0.54569     0.66056
                 88  CL 5  Y      0.54569     0.66056
                 89  CL 5  Z      0.54569     0.66056
                 90  CL 5 XX      0.00474     0.25338
                 91  CL 5 YY      0.00474     0.25338
                 92  CL 5 ZZ      0.00474     0.25338
                 93  CL 5 XY      0.00536     0.00561
                 94  CL 5 XZ      0.00536     0.00561
                 95  CL 5 YZ      0.00536     0.00561
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7775624
        2    0.3637707  16.9421271
        3    0.3637707  -0.0380197  16.9421271
        4    0.3637707  -0.0380197  -0.0380197  16.9421271
        5    0.3637707  -0.0380197  -0.0380197  -0.0380197  16.9421271
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.232645    0.767355        13.709237    0.290763
        2 CL           17.191839   -0.191839        17.072691   -0.072691
        3 CL           17.191839   -0.191839        17.072691   -0.072691
        4 CL           17.191839   -0.191839        17.072691   -0.072691
        5 CL           17.191839   -0.191839        17.072691   -0.072691
    
              -------------------------------
              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  2.033  1.098        1   3  2.033  1.098        1   4  2.033  1.098
        1   5  2.033  1.098
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.391       4.391       0.000
        2 CL                1.090       1.090      -0.000
        3 CL                1.090       1.090      -0.000
        4 CL                1.090       1.090      -0.000
        5 CL                1.090       1.090      -0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000       -0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
        -0.000000   -0.000000   -0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.28 TOTAL CPU TIME =        9.4 (    0.2 MIN)
     TOTAL WALL CLOCK TIME=        9.4 SECONDS, CPU UTILIZATION IS  99.51%
      $VIB   
              IVIB=   0 IATOM=   0 ICOORD=   0 E=    -2127.0491211531
      0.000000000E+00 0.000000000E+00 0.000000000E+00-4.061342667E-07 4.061342667E-07
      4.061342667E-07 4.061342667E-07-4.061342667E-07 4.061342667E-07 4.061342667E-07
      4.061342667E-07-4.061342667E-07-4.061342667E-07-4.061342667E-07-4.061342667E-07
     -3.386312564E-15-3.386312564E-15-3.386312564E-15
     ......END OF GEOMETRY SEARCH......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        9.4 (    0.2 MIN)
     TOTAL WALL CLOCK TIME=        9.4 SECONDS, CPU UTILIZATION IS  99.51%
    
    
         *********************************************************
         THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT.
         *********************************************************
    
         ---------------------------------
         HESSIAN MATRIX CONTROL PARAMETERS
         ---------------------------------
         METHOD=ANALYTIC   NVIB  =       2   VIBSIZ= 0.01000
         RDHESS=       F   PURIFY=       F   PRTIFC=       F
         VIBANL=       F   DECOMP=       F   PROJCT=       F
         SCLFAC= 1.00000   PRTSCN=       F   NPRT  =       0
         PULCOR=       F   NPUN  =       0   REDOVB=       T
    
         ------------------------------
         CPHF RESPONSE SOLUTION OPTIONS
         ------------------------------
         POLAR  =       F     NWORD  =       0
         CPHF   =AO      
    
         ---------------------------------------------
         1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
         ---------------------------------------------
     ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
     STEP CPU TIME =     0.17 TOTAL CPU TIME =        9.5 (    0.2 MIN)
     TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.51%
    
         ----------------------------------------------
         TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
         ----------------------------------------------
    
         113030 WORDS REQUIRED,  20000000 WORDS AVAILABLE
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED       1222/       166 BLOCKS.
     THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS      3177
     STEP CPU TIME =     6.27 TOTAL CPU TIME =       15.8 (    0.3 MIN)
     TOTAL WALL CLOCK TIME=       15.9 SECONDS, CPU UTILIZATION IS  99.61%
     ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       15.8 (    0.3 MIN)
     TOTAL WALL CLOCK TIME=       15.9 SECONDS, CPU UTILIZATION IS  99.61%
    
         -------------------------------------------
         COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
         -------------------------------------------
     THE CPHF HAS    2214 INDEPENDENT ORBITAL ROTATIONS.
     SOLVING FOR    6 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
               -FA- WILL USE     77505 WORDS,
               -TA- WILL USE    186845 WORDS,
              -FCK- WILL USE    303746 WORDS,
     -WXY- AND -YA- WILL USE    236694 WORDS,
                   THERE ARE  20000000 WORDS OF REPLICATED MEMORY AVAILABLE.
            TIME FOR -FA-   =        0.016
            TIME FOR -TA-   =        0.016
            TIME FOR -FCK-  =        1.887
     PRECONDITIONED CONJUGATE GRADIENT SOLVER     CONV. TOLERANCE=5.00E-05
                 MAXIMUM          RESPONSES        NONZERO     BLOCKS
     ITER    RESPONSE ERROR        IMPROVED   AO INTEGRALS    SKIPPED
       1       2.85472E-01             6           6896551      19827
       2       1.18052E-01             6           6801082      21225
       3       2.58672E-02             6           6694485      22298
       4       8.57243E-03             6           6499495      23492
       5       1.54128E-03             6           6141999      25118
       6       4.52319E-04             6           5854344      26586
       7       9.72220E-05             6           5379816      28734
       8       2.67972E-05             3           4830822      30993
     THE CPHF HAS CONVERGED AFTER  8 ITERATIONS.
     IT REQUIRED    45 FOCK-LIKE BUILDS TO FIND THE   6 SYMMETRY UNIQUE RESPONSES.
            TIME FOR -YA-   =        8.221
     ...... DONE WITH CPHF CONTRIBUTIONS ......
     STEP CPU TIME =    10.14 TOTAL CPU TIME =       26.0 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       26.0 SECONDS, CPU UTILIZATION IS  99.76%
    
              ---------------
              ENERGY GRADIENT
              ---------------
    
     UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
        1 SI               0.000000000       0.000000000       0.000000000
        2 CL              -0.000000590       0.000000590       0.000000590
        3 CL               0.000000590      -0.000000590       0.000000590
        4 CL               0.000000590       0.000000590      -0.000000590
        5 CL              -0.000000590      -0.000000590      -0.000000590
    
              -------------------------------
              CARTESIAN FORCE CONSTANT MATRIX
              -------------------------------
    
                                       1                          2
                                   SI                         CL        
                              X        Y        Z        X        Y        Z
      1   SI           X 0.309162 0.000000 0.000000-0.077291 0.055810 0.055810
                       Y 0.000000 0.309162 0.000000 0.055810-0.077291-0.055810
                       Z 0.000000 0.000000 0.309162 0.055810-0.055810-0.077291
      2   CL           X-0.077291 0.055810 0.055810 0.088653-0.067842-0.067842
                       Y 0.055810-0.077291-0.055810-0.067842 0.088653 0.067842
                       Z 0.055810-0.055810-0.077291-0.067842 0.067842 0.088653
      3   CL           X-0.077291 0.055810-0.055810-0.007729 0.012032-0.002341
                       Y 0.055810-0.077291 0.055810 0.012032-0.007729 0.002341
                       Z-0.055810 0.055810-0.077291 0.002341-0.002341 0.004096
      4   CL           X-0.077291-0.055810 0.055810-0.007729-0.002341 0.012032
                       Y-0.055810-0.077291 0.055810 0.002341 0.004096-0.002341
                       Z 0.055810 0.055810-0.077291 0.012032 0.002341-0.007729
      5   CL           X-0.077291-0.055810-0.055810 0.004096 0.002341 0.002341
                       Y-0.055810-0.077291-0.055810-0.002341-0.007729-0.012032
                       Z-0.055810-0.055810-0.077291-0.002341-0.012032-0.007729
    
                                       3                          4
                                   CL                         CL        
                              X        Y        Z        X        Y        Z
      3   CL           X 0.088653-0.067842 0.067842 0.004096-0.002341 0.002341
                       Y-0.067842 0.088653-0.067842 0.002341-0.007729 0.012032
                       Z 0.067842-0.067842 0.088653-0.002341 0.012032-0.007729
      4   CL           X 0.004096 0.002341-0.002341 0.088653 0.067842-0.067842
                       Y-0.002341-0.007729 0.012032 0.067842 0.088653-0.067842
                       Z 0.002341 0.012032-0.007729-0.067842-0.067842 0.088653
      5   CL           X-0.007729-0.002341-0.012032-0.007729-0.012032-0.002341
                       Y 0.002341 0.004096 0.002341-0.012032-0.007729-0.002341
                       Z-0.012032-0.002341-0.007729 0.002341 0.002341 0.004096
    
                                       5
                                   CL        
                              X        Y        Z
      5   CL           X 0.088653 0.067842 0.067842
                       Y 0.067842 0.088653 0.067842
                       Z 0.067842 0.067842 0.088653
    
              ------------------------          ----------------
              DIPOLE DERIVATIVE TENSOR          (DEBYE/ANGSTROM)
              ------------------------          ----------------
    
            ATOM                 MU-X           MU-Y           MU-Z
         SI         D/DX    11.581395257    0.000000012    0.000000012
                    D/DY     0.000000012   11.581395257    0.000000012
                    D/DZ     0.000000012    0.000000012   11.581395257
         CL         D/DX    -2.895300324    1.242821263    1.242821263
                    D/DY     1.242821263   -2.895300324   -1.242821263
                    D/DZ     1.242821263   -1.242821263   -2.895300324
         CL         D/DX    -2.895300324    1.242821263   -1.242821263
                    D/DY     1.242821263   -2.895300324    1.242821263
                    D/DZ    -1.242821263    1.242821263   -2.895300324
         CL         D/DX    -2.895300324   -1.242821263    1.242821263
                    D/DY    -1.242821263   -2.895300324    1.242821263
                    D/DZ     1.242821263    1.242821263   -2.895300324
         CL         D/DX    -2.895300324   -1.242821263   -1.242821263
                    D/DY    -1.242821263   -2.895300324   -1.242821263
                    D/DZ    -1.242821263   -1.242821263   -2.895300324
    
              --------------------------------------------------------
              NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
              --------------------------------------------------------
    
              ATOMIC WEIGHTS (AMU)
    
        1     SI               27.97693
        2     CL               34.96885
        3     CL               34.96885
        4     CL               34.96885
        5     CL               34.96885
    
     MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
    
     ANALYZING SYMMETRY OF NORMAL MODES...
     WATCH OUT!! THE COUNTING OF DEGENERATE MODES COUNTS INDIVIDUAL MODES,
     E.G. 2*E MEANS ONE (1) SET OF DEGENERATE E MODES
    
     --- SYMMETRY FOR NORMAL MODES ---
     INCLUDING TRANSLATION AND ROTATION
        1*A1     0*A2     2*E      3*T1     9*T2  
     EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01)
        1*A1     0*A2     2*E      0*T1     6*T2  
    
         FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2,
         REDUCED MASSES IN AMU.
    
                              1           2           3           4           5
           FREQUENCY:         0.02        0.02        0.02        0.52        0.52  
            SYMMETRY:         T2          T2          T2          T1          T1  
        REDUCED MASS:     33.57046    33.57046    33.57046    34.96885    34.96885
        IR INTENSITY:      0.00000     0.00000     0.00000     0.00000     0.00000
    
      1   SI           X -0.00830073  0.07673806  0.00013015  0.00000000  0.00000000
                       Y  0.07672838  0.00830175 -0.00121881 -0.00000000 -0.00000000
                       Z  0.00122574  0.00000170  0.07717608  0.00000000  0.00000000
      2   CL           X -0.00830086  0.07673780  0.00012999 -0.03260147 -0.07525190
                       Y  0.07672816  0.00830156 -0.00121865  0.05112396 -0.06356807
                       Z  0.00122591  0.00000156  0.07717583 -0.08372543 -0.01168383
      3   CL           X -0.00830086  0.07673780  0.00013031 -0.04902504  0.03711136
                       Y  0.07672815  0.00830156 -0.00121897  0.03470039  0.04879519
                       Z  0.00122556  0.00000184  0.07717583  0.08372543  0.01168383
      4   CL           X -0.00830054  0.07673784  0.00012998  0.04902504 -0.03711136
                       Y  0.07672812  0.00830188 -0.00121897 -0.05112396  0.06356807
                       Z  0.00122559  0.00000152  0.07717583 -0.00209892  0.02645671
      5   CL           X -0.00830054  0.07673784  0.00013030  0.03260147  0.07525190
                       Y  0.07672812  0.00830188 -0.00121865 -0.03470039 -0.04879519
                       Z  0.00122588  0.00000187  0.07717583  0.00209892 -0.02645671
    
     TRANS. SAYVETZ    X -1.39329243 12.88062844  0.02184543  0.00000000  0.00000000
                       Y 12.87900370  1.39346365 -0.20457962 -0.00000000 -0.00000000
                       Z  0.20574246  0.00028495 12.95414991  0.00000000  0.00000000
                   TOTAL 12.95578365 12.95578365 12.95578365  0.00000000  0.00000000
    
       ROT. SAYVETZ    X  0.00000000 -0.00000000 -0.00000000 26.62957833 -4.58373064
                       Y  0.00000000 -0.00000000 -0.00000000 25.32707198 11.83424469
                       Z -0.00000000  0.00000000  0.00000000  5.09590410-34.86406921
                   TOTAL  0.00000000  0.00000000  0.00000000 37.10206538 37.10206538
    
                              6           7           8           9          10
           FREQUENCY:         0.52      157.95      157.95      235.46      235.46  
            SYMMETRY:         T1          E           E           T2          T2  
        REDUCED MASS:     34.96885    34.96885    34.96885    33.59091    33.59091
        IR INTENSITY:      0.00000     0.00000     0.00000     0.28284     0.28284
    
      1   SI           X  0.00000000 -0.00000000  0.00000000  0.07571690 -0.01118858
                       Y  0.00000000  0.00000000 -0.00000000  0.00864590  0.04170474
                       Z  0.00000000  0.00000000  0.00000000  0.00769126  0.06326521
      2   CL           X  0.02057951 -0.05947692 -0.03505200 -0.02657212 -0.07118619
                       Y  0.02224098 -0.06009438  0.03398252 -0.04931171  0.04373709
                       Z -0.00166147  0.00061747 -0.06903452 -0.04845302  0.02434357
      3   CL           X  0.05803889  0.05947692  0.03505200 -0.01581240  0.01731896
                       Y  0.05970036  0.06009438 -0.03398252 -0.06007144 -0.04476807
                       Z  0.00166147  0.00061747 -0.06903452  0.04537626 -0.04965177
      4   CL           X -0.05803889  0.05947692  0.03505200 -0.01447690 -0.01284316
                       Y -0.02224098 -0.06009438  0.03398252  0.04585306 -0.06042038
                       Z -0.08027987 -0.00061747  0.06903452 -0.06054825 -0.03399946
      5   CL           X -0.02057951 -0.05947692 -0.03505200 -0.00371717  0.07566200
                       Y -0.05970036  0.06009438 -0.03398252  0.05661279  0.02808478
                       Z  0.08027987 -0.00061747  0.06903452  0.05747148  0.00869126
    
     TRANS. SAYVETZ    X  0.00000000 -0.00000000  0.00000000 -0.00003738  0.00000552
                       Y  0.00000000  0.00000000 -0.00000000 -0.00000427 -0.00002059
                       Z  0.00000000  0.00000000  0.00000000 -0.00000380 -0.00003124
                   TOTAL  0.00000000  0.00000000  0.00000000  0.00003782  0.00003782
    
       ROT. SAYVETZ    X 25.42475619 -0.00000000 -0.00000000  0.00000000  0.00000000
                       Y-24.39371503 -0.00000000  0.00000000 -0.00000000  0.00000000
                       Z-11.62289531  0.00000000 -0.00000000 -0.00000000  0.00000000
                   TOTAL 37.10206538  0.00000000  0.00000000  0.00000000  0.00000000
    
                             11          12          13          14          15
           FREQUENCY:       235.46      442.05      650.20      650.20      650.20  
            SYMMETRY:         T2          A1          T2          T2          T2  
        REDUCED MASS:     33.59091    34.96885    29.95856    29.95856    29.95856
        IR INTENSITY:      0.28284     0.00000     5.82368     5.82368     5.82368
    
      1   SI           X -0.00295345 -0.00000000 -0.08261723  0.12457322 -0.03968674
                       Y  0.06366254  0.00000000  0.12556901  0.06252901 -0.06512815
                       Z -0.04248899 -0.00000000  0.03641355  0.06701318  0.13454522
      2   CL           X -0.01421968  0.04881673  0.04431595 -0.00269068  0.01984778
                       Y -0.04038778 -0.04881673 -0.04553761 -0.00263103 -0.01686656
                       Z  0.05509488 -0.04881673 -0.04300179 -0.00275857 -0.02254582
      3   CL           X -0.07365984 -0.04881673  0.03182097 -0.02568563 -0.02632017
                       Y  0.01905238  0.04881673 -0.03304264  0.02036393  0.02930140
                       Z -0.03809787 -0.04881673  0.02843541 -0.02404847 -0.03127581
      4   CL           X  0.07484132 -0.04881673  0.00122809 -0.02414693  0.04219591
                       Y  0.01492063 -0.04881673 -0.00469329 -0.02238222  0.04291954
                       Z -0.03396612  0.04881673  0.00008606  0.01869769 -0.04489395
      5   CL           X  0.01540116  0.04881673 -0.01126688 -0.04714189 -0.00397205
                       Y -0.04451953  0.04881673 -0.01718827 -0.04537718 -0.00324842
                       Z  0.05096314  0.04881673 -0.01465244 -0.04550472 -0.00892768
    
     TRANS. SAYVETZ    X  0.00000146  0.00000000 -0.00000088  0.00000133 -0.00000042
                       Y -0.00003143 -0.00000000  0.00000134  0.00000067 -0.00000070
                       Z  0.00002098 -0.00000000  0.00000039  0.00000072  0.00000144
                   TOTAL  0.00003782  0.00000000  0.00000165  0.00000165  0.00000165
    
       ROT. SAYVETZ    X -0.00000000  0.00000000  0.00000000  0.00000000 -0.00000000
                       Y -0.00000000  0.00000000  0.00000000  0.00000000 -0.00000000
                       Z -0.00000000 -0.00000000  0.00000000 -0.00000000  0.00000000
                   TOTAL  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
    
     REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).
    
     NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
     SUM ON I   M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)
    
         -------------------------------
         THERMOCHEMISTRY AT T=  298.15 K
         -------------------------------
    
     USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
     P=  1.01325E+05 PASCAL.
     ALL FREQUENCIES ARE SCALED BY   1.00000
     THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
       1376.56326  1376.56326  1376.56326
     THE ROTATIONAL SYMMETRY NUMBER IS 12.0
     THE ROTATIONAL CONSTANTS ARE (IN GHZ)
          1.30985     1.30985     1.30985
     THE HARMONIC ZERO POINT ENERGY IS (SCALED BY   1.000)
            0.007780 HARTREE/MOLECULE     1707.467541 CM**-1/MOLECULE 
            4.881900 KCAL/MOL               20.425868 KJ/MOL
    
                   Q               LN Q
     ELEC.     1.00000E+00       0.000000
     TRANS.    8.54761E+07      18.263748
     ROT.      4.81786E+04      10.782671
     VIB.      1.45516E+01       2.677702
     TOT.      5.99253E+13      31.724121
    
                  E         H         G         CV        CP        S
               KJ/MOL    KJ/MOL    KJ/MOL   J/MOL-K   J/MOL-K   J/MOL-K
     ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
     TRANS.     3.718     6.197   -45.275    12.472    20.786   172.638
     ROT.       3.718     3.718   -26.730    12.472    12.472   102.123
     VIB.      29.496    29.496    13.788    55.680    55.680    52.685
     TOTAL     36.933    39.412   -58.216    80.623    88.937   327.446
     VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) =  9070.116 J/MOL
    
                  E         H         G         CV        CP        S
             KCAL/MOL  KCAL/MOL  KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
     ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
     TRANS.     0.889     1.481   -10.821     2.981     4.968    41.262
     ROT.       0.889     0.889    -6.389     2.981     2.981    24.408
     VIB.       7.050     7.050     3.295    13.308    13.308    12.592
     TOTAL      8.827     9.420   -13.914    19.269    21.257    78.262
     VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) =  2167.810 CAL/MOL
     ......END OF NORMAL COORDINATE ANALYSIS......
     STEP CPU TIME =     0.03 TOTAL CPU TIME =       26.0 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       26.1 SECONDS, CPU UTILIZATION IS  99.76%
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       26.0 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       26.1 SECONDS, CPU UTILIZATION IS  99.76%
    
         --------------------------------------------------
         -----     G3(MP2) MP2 OPTIMIZATION
         --------------------------------------------------
    
              -----------------------
              MP2 CONTROL INFORMATION
              -----------------------
              NACORE =        0  NBCORE =        0
              LMOMP2 =        F  AOINTS = DUP     
              METHOD =        2  NWORD  =               0
              MP2PRP =        F  OSPT   = NONE    
              CUTOFF = 1.00E-09  CPHFBS = BASISMO 
              CODE   = IMS     
    
              NUMBER OF CORE -A-  ORBITALS =     0
              NUMBER OF CORE -B-  ORBITALS =     0
              NUMBER OF OCC. -A-  ORBITALS =    41
              NUMBER OF OCC. -B-  ORBITALS =    41
              NUMBER OF MOLECULAR ORBITALS =    95
              NUMBER OF   BASIS  FUNCTIONS =    95
    
    
     **** EFFICIENCY NOTE ****
     THE MP2 TRANSFORMATION CANNOT USE SYMMETRY WHEN THE GROUP IS NON-ABELIAN.
     YOU MAY BE ABLE TO SPEED UP THIS RUN BY USING AN ABELIAN SUBGROUP IN $DATA.
    
    
    
              -----------------------------
              STATIONARY POINT LOCATION RUN
              -----------------------------
    
     OBTAINING INITIAL HESSIAN, HESS=GUESS   
     CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
    
              PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
              METHOD =QA                  UPHESS =BFGS    
              NNEG   =         0          NFRZ   =         0
              NSTEP  =        50          IFOLOW =         1
              HESS   =GUESS               RESTAR =         F
              IHREP  =         0          HSSEND =         F
              NPRT   =         0          NPUN   =         0
              OPTTOL = 1.000E-04          RMIN   = 1.500E-03
              RMAX   = 1.000E-01          RLIM   = 7.000E-02
              DXMAX  = 3.000E-01          PURIFY =         F
              MOVIE  =         F          TRUPD  =         T
              TRMAX  = 5.000E-01          TRMIN  = 5.000E-02
              ITBMAT =         5          STPT   =         F
              STSTEP = 1.000E-02          PROJCT=          T
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   0 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433  -1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433   1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433  -1.1738526433   1.1738526433
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       26.0 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       26.1 SECONDS, CPU UTILIZATION IS  99.76%
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       26.0 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       26.1 SECONDS, CPU UTILIZATION IS  99.76%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       524.1491603068
         MAXIT =   30     NPUNCH=    1
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    111216 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:      4406 INTEGRALS, T=        0.00
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491211536 -2127.0491211536   0.000000297   0.000000208         707008       1067
       2  1  0    -2127.0491211536     0.0000000000   0.000000231   0.000000115         535623       2177
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.2 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491211536 AFTER   2 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8557  -104.8557  -104.8557  -104.8557   -68.9600
                         A1         T2         T2         T2         A1  
        1  SI 1  S    0.000004  -0.000000   0.000000   0.000000   0.996868
        2  SI 1  S   -0.000012  -0.000000   0.000000   0.000000   0.012460
        3  SI 1  X   -0.000000   0.000000   0.000000   0.000000  -0.000000
        4  SI 1  Y   -0.000000  -0.000000  -0.000000   0.000000  -0.000000
        5  SI 1  Z   -0.000000  -0.000000   0.000000  -0.000000  -0.000000
        6  SI 1  S    0.000217  -0.000000   0.000000   0.000000  -0.016914
        7  SI 1  X   -0.000000   0.000063   0.000000   0.000000  -0.000000
        8  SI 1  Y   -0.000000  -0.000000  -0.000063   0.000000  -0.000000
        9  SI 1  Z   -0.000000  -0.000000   0.000000  -0.000063  -0.000000
       10  SI 1  S   -0.000969  -0.000000   0.000000   0.000000   0.001002
       11  SI 1  X   -0.000000  -0.000295   0.000000   0.000000  -0.000000
       12  SI 1  Y   -0.000000  -0.000000   0.000295   0.000000  -0.000000
       13  SI 1  Z   -0.000000  -0.000000   0.000000   0.000295  -0.000000
       14  SI 1 XX   -0.000023  -0.000000   0.000000   0.000000   0.005959
       15  SI 1 YY   -0.000023  -0.000000   0.000000   0.000000   0.005959
       16  SI 1 ZZ   -0.000023  -0.000000   0.000000   0.000000   0.005959
       17  SI 1 XY   -0.000000  -0.000000   0.000000  -0.000036  -0.000000
       18  SI 1 XZ   -0.000000  -0.000000  -0.000036   0.000000  -0.000000
       19  SI 1 YZ   -0.000000   0.000036   0.000000   0.000000  -0.000000
       20  CL 2  S    0.498057   0.498057   0.498057   0.498057   0.000003
       21  CL 2  S    0.007315   0.007317   0.007317   0.007317  -0.000004
       22  CL 2  X   -0.000016  -0.000015  -0.000017  -0.000017  -0.000012
       23  CL 2  Y    0.000016   0.000017   0.000015   0.000017   0.000012
       24  CL 2  Z    0.000016   0.000017   0.000017   0.000015   0.000012
       25  CL 2  S   -0.008903  -0.008885  -0.008885  -0.008885   0.000165
       26  CL 2  X    0.000021   0.000017   0.000026   0.000026   0.000030
       27  CL 2  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000030
       28  CL 2  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000030
       29  CL 2  S    0.001035   0.000893   0.000893   0.000893   0.000322
       30  CL 2  X   -0.000078  -0.000022  -0.000058  -0.000058  -0.000172
       31  CL 2  Y    0.000078   0.000058   0.000022   0.000058   0.000172
       32  CL 2  Z    0.000078   0.000058   0.000058   0.000022   0.000172
       33  CL 2 XX    0.003112   0.003114   0.003114   0.003114  -0.000085
       34  CL 2 YY    0.003112   0.003114   0.003114   0.003114  -0.000085
       35  CL 2 ZZ    0.003112   0.003114   0.003114   0.003114  -0.000085
       36  CL 2 XY   -0.000000  -0.000001  -0.000001   0.000007   0.000056
       37  CL 2 XZ   -0.000000  -0.000001   0.000007  -0.000001   0.000056
       38  CL 2 YZ    0.000000  -0.000007   0.000001   0.000001  -0.000056
       39  CL 3  S    0.498057  -0.498057  -0.498057   0.498057   0.000003
       40  CL 3  S    0.007315  -0.007317  -0.007317   0.007317  -0.000004
       41  CL 3  X    0.000016  -0.000015  -0.000017   0.000017   0.000012
       42  CL 3  Y   -0.000016   0.000017   0.000015  -0.000017  -0.000012
       43  CL 3  Z    0.000016  -0.000017  -0.000017   0.000015   0.000012
       44  CL 3  S   -0.008903   0.008885   0.008885  -0.008885   0.000165
       45  CL 3  X   -0.000021   0.000017   0.000026  -0.000026  -0.000030
       46  CL 3  Y    0.000021  -0.000026  -0.000017   0.000026   0.000030
       47  CL 3  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000030
       48  CL 3  S    0.001035  -0.000893  -0.000893   0.000893   0.000322
       49  CL 3  X    0.000078  -0.000022  -0.000058   0.000058   0.000172
       50  CL 3  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000172
       51  CL 3  Z    0.000078  -0.000058  -0.000058   0.000022   0.000172
       52  CL 3 XX    0.003112  -0.003114  -0.003114   0.003114  -0.000085
       53  CL 3 YY    0.003112  -0.003114  -0.003114   0.003114  -0.000085
       54  CL 3 ZZ    0.003112  -0.003114  -0.003114   0.003114  -0.000085
       55  CL 3 XY   -0.000000   0.000001   0.000001   0.000007   0.000056
       56  CL 3 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000056
       57  CL 3 YZ   -0.000000  -0.000007   0.000001  -0.000001   0.000056
       58  CL 4  S    0.498057  -0.498057   0.498057  -0.498057   0.000003
       59  CL 4  S    0.007315  -0.007317   0.007317  -0.007317  -0.000004
       60  CL 4  X    0.000016  -0.000015   0.000017  -0.000017   0.000012
       61  CL 4  Y    0.000016  -0.000017   0.000015  -0.000017   0.000012
       62  CL 4  Z   -0.000016   0.000017  -0.000017   0.000015  -0.000012
       63  CL 4  S   -0.008903   0.008885  -0.008885   0.008885   0.000165
       64  CL 4  X   -0.000021   0.000017  -0.000026   0.000026  -0.000030
       65  CL 4  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000030
       66  CL 4  Z    0.000021  -0.000026   0.000026  -0.000017   0.000030
       67  CL 4  S    0.001035  -0.000893   0.000893  -0.000893   0.000322
       68  CL 4  X    0.000078  -0.000022   0.000058  -0.000058   0.000172
       69  CL 4  Y    0.000078  -0.000058   0.000022  -0.000058   0.000172
       70  CL 4  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000172
       71  CL 4 XX    0.003112  -0.003114   0.003114  -0.003114  -0.000085
       72  CL 4 YY    0.003112  -0.003114   0.003114  -0.003114  -0.000085
       73  CL 4 ZZ    0.003112  -0.003114   0.003114  -0.003114  -0.000085
       74  CL 4 XY    0.000000  -0.000001   0.000001   0.000007  -0.000056
       75  CL 4 XZ   -0.000000   0.000001   0.000007   0.000001   0.000056
       76  CL 4 YZ   -0.000000  -0.000007  -0.000001   0.000001   0.000056
       77  CL 5  S    0.498057   0.498057  -0.498057  -0.498057   0.000003
       78  CL 5  S    0.007315   0.007317  -0.007317  -0.007317  -0.000004
       79  CL 5  X   -0.000016  -0.000015   0.000017   0.000017  -0.000012
       80  CL 5  Y   -0.000016  -0.000017   0.000015   0.000017  -0.000012
       81  CL 5  Z   -0.000016  -0.000017   0.000017   0.000015  -0.000012
       82  CL 5  S   -0.008903  -0.008885   0.008885   0.008885   0.000165
       83  CL 5  X    0.000021   0.000017  -0.000026  -0.000026   0.000030
       84  CL 5  Y    0.000021   0.000026  -0.000017  -0.000026   0.000030
       85  CL 5  Z    0.000021   0.000026  -0.000026  -0.000017   0.000030
       86  CL 5  S    0.001035   0.000893  -0.000893  -0.000893   0.000322
       87  CL 5  X   -0.000078  -0.000022   0.000058   0.000058  -0.000172
       88  CL 5  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000172
       89  CL 5  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000172
       90  CL 5 XX    0.003112   0.003114  -0.003114  -0.003114  -0.000085
       91  CL 5 YY    0.003112   0.003114  -0.003114  -0.003114  -0.000085
       92  CL 5 ZZ    0.003112   0.003114  -0.003114  -0.003114  -0.000085
       93  CL 5 XY    0.000000   0.000001  -0.000001   0.000007  -0.000056
       94  CL 5 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000056
       95  CL 5 YZ    0.000000  -0.000007  -0.000001  -0.000001  -0.000056
    
                          6          7          8          9         10
                      -10.5921   -10.5921   -10.5921   -10.5921    -8.0610
                         T2         T2         T2         A1         T2  
            xxxxxxxxxxxxxxxxxxx
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.42 TOTAL CPU TIME =       26.4 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       26.5 SECONDS, CPU UTILIZATION IS  99.77%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3986.1480601213
                    TWO ELECTRON ENERGY =    1334.9497786609
               NUCLEAR REPULSION ENERGY =     524.1491603068
                                          ------------------
                           TOTAL ENERGY =   -2127.0491211536
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1334.9497786609
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6112.3646736022
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     524.1491603068
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4253.2657346345
                   TOTAL KINETIC ENERGY =    2126.2166134809
                     VIRIAL RATIO (V/T) =       2.0003915441
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000027  -0.000009  -0.000009  -0.000009   1.999943
        2             0.500007   0.500002   0.500002   0.500002   0.000014
        3             0.500007   0.500002   0.500002   0.500002   0.000014
        4             0.500007   0.500002   0.500002   0.500002   0.000014
        5             0.500007   0.500002   0.500002   0.500002   0.000014
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.001097   0.001097   0.001097   0.003411  -0.000146
        2             0.499726   0.499726   0.499726   0.499147   0.500037
        3             0.499726   0.499726   0.499726   0.499147   0.500037
        4             0.499726   0.499726   0.499726   0.499147   0.500037
        5             0.499726   0.499726   0.499726   0.499147   0.500037
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000146  -0.000146   0.000145   0.000189   0.000189
        2             0.500037   0.500037   0.499964   0.499953   0.499953
        3             0.500037   0.500037   0.499964   0.499953   0.499953
        4             0.500037   0.500037   0.499964   0.499953   0.499953
        5             0.500037   0.500037   0.499964   0.499953   0.499953
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000189   0.000000   0.000000   0.000000  -0.000005
        2             0.499953   0.500000   0.500000   0.500000   0.500001
        3             0.499953   0.500000   0.500000   0.500000   0.500001
        4             0.499953   0.500000   0.500000   0.500000   0.500001
        5             0.499953   0.500000   0.500000   0.500000   0.500001
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000005   2.000584   2.000264   2.000264   2.000264
        2             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        3             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        4             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        5             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.239866   0.120274   0.120274   0.120274   0.656930
        2             0.440034   0.469932   0.469932   0.469932   0.335767
        3             0.440034   0.469932   0.469932   0.469932   0.335767
        4             0.440034   0.469932   0.469932   0.469932   0.335767
        5             0.440034   0.469932   0.469932   0.469932   0.335767
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.470590   0.470590   0.470590   0.060869   0.060869
        2             0.382352   0.382352   0.382352   0.484783   0.484783
        3             0.382352   0.382352   0.382352   0.484783   0.484783
        4             0.382352   0.382352   0.382352   0.484783   0.484783
        5             0.382352   0.382352   0.382352   0.484783   0.484783
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.144429   0.144429   0.144429   0.000000   0.000000
        2             0.463893   0.463893   0.463893   0.500000   0.500000
        3             0.463893   0.463893   0.463893   0.500000   0.500000
        4             0.463893   0.463893   0.463893   0.500000   0.500000
        5             0.463893   0.463893   0.463893   0.500000   0.500000
    
                         41
    
                      2.000000
    
        1             0.000000
        2             0.500000
        3             0.500000
        4             0.500000
        5             0.500000
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99911     1.99858
                  2  SI 1  S      2.00045     1.96320
                  3  SI 1  X      1.99349     1.96499
                  4  SI 1  Y      1.99349     1.96499
                  5  SI 1  Z      1.99349     1.96499
                  6  SI 1  S      0.90338     0.37124
                  7  SI 1  X      0.58133     0.50698
                  8  SI 1  Y      0.58133     0.50698
                  9  SI 1  Z      0.58133     0.50698
                 10  SI 1  S     -0.08127     0.20004
                 11  SI 1  X      0.04385     0.22692
                 12  SI 1  Y      0.04385     0.22692
                 13  SI 1  Z      0.04385     0.22692
                 14  SI 1 XX      0.06697     0.20446
                 15  SI 1 YY      0.06697     0.20446
                 16  SI 1 ZZ      0.06697     0.20446
                 17  SI 1 XY      0.11803     0.15539
                 18  SI 1 XZ      0.11803     0.15539
                 19  SI 1 YZ      0.11803     0.15539
                 20  CL 2  S      1.99889     1.99843
                 21  CL 2  S      1.99869     1.98092
                 22  CL 2  X      1.99382     1.97179
                 23  CL 2  Y      1.99382     1.97179
                 24  CL 2  Z      1.99382     1.97179
                 25  CL 2  S      1.34849     0.63537
                 26  CL 2  X      1.20149     1.11357
                 27  CL 2  Y      1.20149     1.11357
                 28  CL 2  Z      1.20149     1.11357
                 29  CL 2  S      0.59247     0.44327
                 30  CL 2  X      0.54569     0.66056
                 31  CL 2  Y      0.54569     0.66056
                 32  CL 2  Z      0.54569     0.66056
                 33  CL 2 XX      0.00474     0.25338
                 34  CL 2 YY      0.00474     0.25338
                 35  CL 2 ZZ      0.00474     0.25338
                 36  CL 2 XY      0.00536     0.00561
                 37  CL 2 XZ      0.00536     0.00561
                 38  CL 2 YZ      0.00536     0.00561
                 39  CL 3  S      1.99889     1.99843
                 40  CL 3  S      1.99869     1.98092
                 41  CL 3  X      1.99382     1.97179
                 42  CL 3  Y      1.99382     1.97179
                 43  CL 3  Z      1.99382     1.97179
                 44  CL 3  S      1.34849     0.63537
                 45  CL 3  X      1.20149     1.11357
                 46  CL 3  Y      1.20149     1.11357
                 47  CL 3  Z      1.20149     1.11357
                 48  CL 3  S      0.59247     0.44327
                 49  CL 3  X      0.54569     0.66056
                 50  CL 3  Y      0.54569     0.66056
                 51  CL 3  Z      0.54569     0.66056
                 52  CL 3 XX      0.00474     0.25338
                 53  CL 3 YY      0.00474     0.25338
                 54  CL 3 ZZ      0.00474     0.25338
                 55  CL 3 XY      0.00536     0.00561
                 56  CL 3 XZ      0.00536     0.00561
                 57  CL 3 YZ      0.00536     0.00561
                 58  CL 4  S      1.99889     1.99843
                 59  CL 4  S      1.99869     1.98092
                 60  CL 4  X      1.99382     1.97179
                 61  CL 4  Y      1.99382     1.97179
                 62  CL 4  Z      1.99382     1.97179
                 63  CL 4  S      1.34849     0.63537
                 64  CL 4  X      1.20149     1.11357
                 65  CL 4  Y      1.20149     1.11357
                 66  CL 4  Z      1.20149     1.11357
                 67  CL 4  S      0.59247     0.44327
                 68  CL 4  X      0.54569     0.66056
                 69  CL 4  Y      0.54569     0.66056
                 70  CL 4  Z      0.54569     0.66056
                 71  CL 4 XX      0.00474     0.25338
                 72  CL 4 YY      0.00474     0.25338
                 73  CL 4 ZZ      0.00474     0.25338
                 74  CL 4 XY      0.00536     0.00561
                 75  CL 4 XZ      0.00536     0.00561
                 76  CL 4 YZ      0.00536     0.00561
                 77  CL 5  S      1.99889     1.99843
                 78  CL 5  S      1.99869     1.98092
                 79  CL 5  X      1.99382     1.97179
                 80  CL 5  Y      1.99382     1.97179
                 81  CL 5  Z      1.99382     1.97179
                 82  CL 5  S      1.34849     0.63537
                 83  CL 5  X      1.20149     1.11357
                 84  CL 5  Y      1.20149     1.11357
                 85  CL 5  Z      1.20149     1.11357
                 86  CL 5  S      0.59247     0.44327
                 87  CL 5  X      0.54569     0.66056
                 88  CL 5  Y      0.54569     0.66056
                 89  CL 5  Z      0.54569     0.66056
                 90  CL 5 XX      0.00474     0.25338
                 91  CL 5 YY      0.00474     0.25338
                 92  CL 5 ZZ      0.00474     0.25338
                 93  CL 5 XY      0.00536     0.00561
                 94  CL 5 XZ      0.00536     0.00561
                 95  CL 5 YZ      0.00536     0.00561
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7775613
        2    0.3637710  16.9421270
        3    0.3637710  -0.0380198  16.9421270
        4    0.3637710  -0.0380198  -0.0380198  16.9421270
        5    0.3637710  -0.0380198  -0.0380198  -0.0380198  16.9421270
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.232645    0.767355        13.709237    0.290763
        2 CL           17.191839   -0.191839        17.072691   -0.072691
        3 CL           17.191839   -0.191839        17.072691   -0.072691
        4 CL           17.191839   -0.191839        17.072691   -0.072691
        5 CL           17.191839   -0.191839        17.072691   -0.072691
    
              -------------------------------
              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  2.033  1.098        1   3  2.033  1.098        1   4  2.033  1.098
        1   5  2.033  1.098
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.391       4.391       0.000
        2 CL                1.090       1.090      -0.000
        3 CL                1.090       1.090      -0.000
        4 CL                1.090       1.090      -0.000
        5 CL                1.090       1.090      -0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000       -0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
        -0.000000   -0.000000   -0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.03 TOTAL CPU TIME =       26.4 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       26.5 SECONDS, CPU UTILIZATION IS  99.77%
    
     THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF.
    
     -------------------------------   -----------------------------
     MP2 ENERGY GRADIENT CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     -------------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF VIRTUAL ORBITALS             =   54
     NUMBER OF ACTIVE OCCUPIED ORBITALS     =   41
     NUMBER OF ACTIVE VIRTUAL ORBITALS      =   54
     NUMBER OF BASIS FUNCTIONS              =   95
     NUMBER OF BASIS SHELLS                 =   25
     AO INTEGRAL THRESHOLD                  = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 2.77E-11
       REQUIRED DISK =       251 MBYTES/PROCESSOR
    
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     BEGINNING    1ST SHELL LOOP...
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS ....
     STEP CPU TIME =     8.00 TOTAL CPU TIME =       34.4 (    0.6 MIN)
     TOTAL WALL CLOCK TIME=       34.5 SECONDS, CPU UTILIZATION IS  99.82%
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.0491211536
                   E(1)=         0.0
                   E(2)=        -0.6457402913
                 E(MP2)=     -2127.6948614448
     .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY ....
     STEP CPU TIME =     6.57 TOTAL CPU TIME =       41.0 (    0.7 MIN)
     TOTAL WALL CLOCK TIME=       41.1 SECONDS, CPU UTILIZATION IS  99.77%
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT ....
     STEP CPU TIME =    13.79 TOTAL CPU TIME =       54.8 (    0.9 MIN)
     TOTAL WALL CLOCK TIME=       55.0 SECONDS, CPU UTILIZATION IS  99.66%
     .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT ....
     STEP CPU TIME =     2.65 TOTAL CPU TIME =       57.5 (    1.0 MIN)
     TOTAL WALL CLOCK TIME=       57.6 SECONDS, CPU UTILIZATION IS  99.68%
     CYCLE  1  Z-VECTOR ERROR= -0.118005E-01
     CYCLE  2  Z-VECTOR ERROR=  0.140240E-02
     CYCLE  3  Z-VECTOR ERROR= -0.197467E-03
     CYCLE  4  Z-VECTOR ERROR=  0.436542E-04
     CYCLE  5  Z-VECTOR ERROR= -0.598221E-05
     CYCLE  6  Z-VECTOR ERROR=  0.627899E-06
     CYCLE  7  Z-VECTOR ERROR= -0.598888E-07
     CYCLE  8  Z-VECTOR ERROR=  0.569691E-08
     CYCLE  9  Z-VECTOR ERROR= -0.679737E-09
     CYCLE 10  Z-VECTOR ERROR=  0.842189E-10
     .... DONE WITH RESPONSE EQUATIONS AND DENSITY ....
     STEP CPU TIME =     5.94 TOTAL CPU TIME =       63.4 (    1.1 MIN)
     TOTAL WALL CLOCK TIME=       63.6 SECONDS, CPU UTILIZATION IS  99.68%
    
     MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE
      2.0000 2.0000 2.0000 2.0000 2.0000 1.9998 1.9998 1.9998 1.9998 1.9998
      1.9998 1.9998 1.9998 1.9998 1.9998 1.9998 1.9998 1.9997 1.9997 1.9997
      1.9997 1.9996 1.9996 1.9996 1.9996 1.9889 1.9871 1.9871 1.9871 1.9710
      1.9710 1.9710 1.9704 1.9704 1.9675 1.9675 1.9675 1.9670 1.9612 1.9612
      1.9612 0.0348 0.0258 0.0258 0.0258 0.0164 0.0164 0.0159 0.0159 0.0159
      0.0107 0.0107 0.0107 0.0105 0.0105 0.0104 0.0104 0.0104 0.0103 0.0103
      0.0103 0.0101 0.0099 0.0099 0.0099 0.0091 0.0091 0.0071 0.0071 0.0071
      0.0069 0.0069 0.0069 0.0056 0.0054 0.0054 0.0054 0.0020 0.0020 0.0020
      0.0020 0.0020 0.0020 0.0013 0.0013 0.0013 0.0004 0.0004 0.0003 0.0003
      0.0003 0.0002 0.0002 0.0002 0.0001
     THERE ARE    81.5521 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS.
     THERE ARE     0.4479 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS.
     THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED.
    
     BEGINNING ONE ELECTRON GRADIENT...
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.22 TOTAL CPU TIME =       63.6 (    1.1 MIN)
     TOTAL WALL CLOCK TIME=       63.8 SECONDS, CPU UTILIZATION IS  99.68%
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED      72124/     28822 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS    100304
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =    21.01 TOTAL CPU TIME =       84.6 (    1.4 MIN)
     TOTAL WALL CLOCK TIME=       84.9 SECONDS, CPU UTILIZATION IS  99.65%
    
         -------------------------------------------------
         MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION
              USING THE RESPONSE (OR RELAXED) DENSITY
         -------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3986.0211406630
                    TWO ELECTRON ENERGY =    1334.1771189113
               NUCLEAR REPULSION ENERGY =     524.1491603068
                                          ------------------
                           TOTAL ENERGY =   -2127.6948614448
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1334.1771189113
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6112.3336414784
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     524.1491603068
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4254.0073622603
                   TOTAL KINETIC ENERGY =    2126.3125008154
                     VIRIAL RATIO (V/T) =       2.0006501211
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99910     1.99858
                  2  SI 1  S      1.99926     1.96320
                  3  SI 1  X      1.99155     1.96365
                  4  SI 1  Y      1.99155     1.96365
                  5  SI 1  Z      1.99155     1.96365
                  6  SI 1  S      0.94988     0.38531
                  7  SI 1  X      0.59568     0.51709
                  8  SI 1  Y      0.59568     0.51709
                  9  SI 1  Z      0.59568     0.51709
                 10  SI 1  S     -0.04730     0.20361
                 11  SI 1  X      0.07836     0.23726
                 12  SI 1  Y      0.07836     0.23726
                 13  SI 1  Z      0.07836     0.23726
                 14  SI 1 XX      0.06705     0.21280
                 15  SI 1 YY      0.06705     0.21280
                 16  SI 1 ZZ      0.06705     0.21280
                 17  SI 1 XY      0.11665     0.15607
                 18  SI 1 XZ      0.11665     0.15607
                 19  SI 1 YZ      0.11665     0.15607
                 20  CL 2  S      1.99888     1.99842
                 21  CL 2  S      1.99820     1.98049
                 22  CL 2  X      1.99295     1.97067
                 23  CL 2  Y      1.99295     1.97067
                 24  CL 2  Z      1.99295     1.97067
                 25  CL 2  S      1.37504     0.64128
                 26  CL 2  X      1.18846     1.10084
                 27  CL 2  Y      1.18846     1.10084
                 28  CL 2  Z      1.18846     1.10084
                 29  CL 2  S      0.56768     0.43833
                 30  CL 2  X      0.52959     0.64988
                 31  CL 2  Y      0.52959     0.64988
                 32  CL 2  Z      0.52959     0.64988
                 33  CL 2 XX      0.00721     0.25978
                 34  CL 2 YY      0.00721     0.25978
                 35  CL 2 ZZ      0.00721     0.25978
                 36  CL 2 XY      0.01446     0.01504
                 37  CL 2 XZ      0.01446     0.01504
                 38  CL 2 YZ      0.01446     0.01504
                 39  CL 3  S      1.99888     1.99842
                 40  CL 3  S      1.99820     1.98049
                 41  CL 3  X      1.99295     1.97067
                 42  CL 3  Y      1.99295     1.97067
                 43  CL 3  Z      1.99295     1.97067
                 44  CL 3  S      1.37504     0.64128
                 45  CL 3  X      1.18846     1.10084
                 46  CL 3  Y      1.18846     1.10084
                 47  CL 3  Z      1.18846     1.10084
                 48  CL 3  S      0.56768     0.43833
                 49  CL 3  X      0.52959     0.64988
                 50  CL 3  Y      0.52959     0.64988
                 51  CL 3  Z      0.52959     0.64988
                 52  CL 3 XX      0.00721     0.25978
                 53  CL 3 YY      0.00721     0.25978
                 54  CL 3 ZZ      0.00721     0.25978
                 55  CL 3 XY      0.01446     0.01504
                 56  CL 3 XZ      0.01446     0.01504
                 57  CL 3 YZ      0.01446     0.01504
                 58  CL 4  S      1.99888     1.99842
                 59  CL 4  S      1.99820     1.98049
                 60  CL 4  X      1.99295     1.97067
                 61  CL 4  Y      1.99295     1.97067
                 62  CL 4  Z      1.99295     1.97067
                 63  CL 4  S      1.37504     0.64128
                 64  CL 4  X      1.18846     1.10084
                 65  CL 4  Y      1.18846     1.10084
                 66  CL 4  Z      1.18846     1.10084
                 67  CL 4  S      0.56768     0.43833
                 68  CL 4  X      0.52959     0.64988
                 69  CL 4  Y      0.52959     0.64988
                 70  CL 4  Z      0.52959     0.64988
                 71  CL 4 XX      0.00721     0.25978
                 72  CL 4 YY      0.00721     0.25978
                 73  CL 4 ZZ      0.00721     0.25978
                 74  CL 4 XY      0.01446     0.01504
                 75  CL 4 XZ      0.01446     0.01504
                 76  CL 4 YZ      0.01446     0.01504
                 77  CL 5  S      1.99888     1.99842
                 78  CL 5  S      1.99820     1.98049
                 79  CL 5  X      1.99295     1.97067
                 80  CL 5  Y      1.99295     1.97067
                 81  CL 5  Z      1.99295     1.97067
                 82  CL 5  S      1.37504     0.64128
                 83  CL 5  X      1.18846     1.10084
                 84  CL 5  Y      1.18846     1.10084
                 85  CL 5  Z      1.18846     1.10084
                 86  CL 5  S      0.56768     0.43833
                 87  CL 5  X      0.52959     0.64988
                 88  CL 5  Y      0.52959     0.64988
                 89  CL 5  Z      0.52959     0.64988
                 90  CL 5 XX      0.00721     0.25978
                 91  CL 5 YY      0.00721     0.25978
                 92  CL 5 ZZ      0.00721     0.25978
                 93  CL 5 XY      0.01446     0.01504
                 94  CL 5 XZ      0.01446     0.01504
                 95  CL 5 YZ      0.01446     0.01504
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   12.0868036
        2    0.3404964  16.9205595
        3    0.3404964  -0.0410844  16.9205595
        4    0.3404964  -0.0410844  -0.0410844  16.9205595
        5    0.3404964  -0.0410844  -0.0410844  -0.0410844  16.9205595
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.448789    0.551211        13.811287    0.188713
        2 CL           17.137803   -0.137803        17.047178   -0.047178
        3 CL           17.137803   -0.137803        17.047178   -0.047178
        4 CL           17.137803   -0.137803        17.047178   -0.047178
        5 CL           17.137803   -0.137803        17.047178   -0.047178
    
              -------------------------------
              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  2.033  1.093        1   3  2.033  1.093        1   4  2.033  1.093
        1   5  2.033  1.093
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.647       4.372       0.275
        2 CL                1.469       1.094       0.374
        3 CL                1.469       1.094       0.374
        4 CL                1.469       1.094       0.374
        5 CL                1.469       1.094       0.374
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000       -0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
        -0.000000   -0.000000   -0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.03 TOTAL CPU TIME =       84.7 (    1.4 MIN)
     TOTAL WALL CLOCK TIME=       85.0 SECONDS, CPU UTILIZATION IS  99.65%
    
              NSERCH=  0     ENERGY=   -2127.6948614
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0010305    -0.0010305    -0.0010305
        3  CL          17.0    -0.0010305     0.0010305    -0.0010305
        4  CL          17.0    -0.0010305    -0.0010305     0.0010305
        5  CL          17.0     0.0010305     0.0010305     0.0010305
    
              MAXIMUM GRADIENT = 0.0010305    RMS GRADIENT = 0.0009217
    
     NSERCH:   0  E=    -2127.6948614448  GRAD. MAX=  0.0010305  R.M.S.=  0.0009217
    
              FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.006294
              RADIUS OF STEP TAKEN=   0.00629  CURRENT TRUST RADIUS=   0.30000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   1 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1728912363   1.1728912363   1.1728912363
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1728912363  -1.1728912363  -1.1728912363
     CL         17.0  -1.1728912363   1.1728912363  -1.1728912363
     CL         17.0  -1.1728912363  -1.1728912363   1.1728912363
     CL         17.0   1.1728912363   1.1728912363   1.1728912363
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0315072 *  2.0315072 *  2.0315072 *  2.0315072 *
       2 CL      2.0315072 *  0.0000000    3.3174374    3.3174374    3.3174374  
       3 CL      2.0315072 *  3.3174374    0.0000000    3.3174374    3.3174374  
       4 CL      2.0315072 *  3.3174374    3.3174374    0.0000000    3.3174374  
       5 CL      2.0315072 *  3.3174374    3.3174374    3.3174374    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       84.7 (    1.4 MIN)
     TOTAL WALL CLOCK TIME=       85.0 SECONDS, CPU UTILIZATION IS  99.65%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.02 TOTAL CPU TIME =       84.7 (    1.4 MIN)
     TOTAL WALL CLOCK TIME=       85.0 SECONDS, CPU UTILIZATION IS  99.65%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491143818 -2127.0491143818   0.000997381   0.000491072         707347       1062
       2  1  0    -2127.0491158000    -0.0000014182   0.000422996   0.000281149         663941       1537
       3  2  0    -2127.0491159762    -0.0000001762   0.000063885   0.000045768         652992       1597
       4  3  0    -2127.0491160065    -0.0000000303   0.000029002   0.000018171         640101       1666
       5  4  0    -2127.0491160077    -0.0000000012   0.000003724   0.000002086         615685       1785
       6  5  0    -2127.0491160081    -0.0000000003   0.000001308   0.000000550         589351       1897
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491160081 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.61 TOTAL CPU TIME =       85.3 (    1.4 MIN)
     TOTAL WALL CLOCK TIME=       85.6 SECONDS, CPU UTILIZATION IS  99.66%
    
     THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF.
    
     -------------------------------   -----------------------------
     MP2 ENERGY GRADIENT CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     -------------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF VIRTUAL ORBITALS             =   54
     NUMBER OF ACTIVE OCCUPIED ORBITALS     =   41
     NUMBER OF ACTIVE VIRTUAL ORBITALS      =   54
     NUMBER OF BASIS FUNCTIONS              =   95
     NUMBER OF BASIS SHELLS                 =   25
     AO INTEGRAL THRESHOLD                  = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 2.76E-11
       REQUIRED DISK =       251 MBYTES/PROCESSOR
    
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     BEGINNING    1ST SHELL LOOP...
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS ....
     STEP CPU TIME =     7.94 TOTAL CPU TIME =       93.2 (    1.6 MIN)
     TOTAL WALL CLOCK TIME=       93.5 SECONDS, CPU UTILIZATION IS  99.67%
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.0491160081
                   E(1)=         0.0
                   E(2)=        -0.6457631068
                 E(MP2)=     -2127.6948791149
     .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY ....
     STEP CPU TIME =     6.57 TOTAL CPU TIME =       99.8 (    1.7 MIN)
     TOTAL WALL CLOCK TIME=      100.1 SECONDS, CPU UTILIZATION IS  99.66%
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT ....
     STEP CPU TIME =    13.77 TOTAL CPU TIME =      113.6 (    1.9 MIN)
     TOTAL WALL CLOCK TIME=      114.1 SECONDS, CPU UTILIZATION IS  99.55%
     .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT ....
     STEP CPU TIME =     2.67 TOTAL CPU TIME =      116.2 (    1.9 MIN)
     TOTAL WALL CLOCK TIME=      116.8 SECONDS, CPU UTILIZATION IS  99.55%
     CYCLE  1  Z-VECTOR ERROR= -0.117716E-01
     CYCLE  2  Z-VECTOR ERROR=  0.140014E-02
     CYCLE  3  Z-VECTOR ERROR= -0.195978E-03
     CYCLE  4  Z-VECTOR ERROR=  0.433796E-04
     CYCLE  5  Z-VECTOR ERROR= -0.596677E-05
     CYCLE  6  Z-VECTOR ERROR=  0.626776E-06
     CYCLE  7  Z-VECTOR ERROR= -0.596665E-07
     CYCLE  8  Z-VECTOR ERROR=  0.563338E-08
     CYCLE  9  Z-VECTOR ERROR= -0.668411E-09
     CYCLE 10  Z-VECTOR ERROR=  0.833927E-10
     .... DONE WITH RESPONSE EQUATIONS AND DENSITY ....
     STEP CPU TIME =     6.44 TOTAL CPU TIME =      122.7 (    2.0 MIN)
     TOTAL WALL CLOCK TIME=      123.2 SECONDS, CPU UTILIZATION IS  99.56%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =      122.7 (    2.0 MIN)
     TOTAL WALL CLOCK TIME=      123.3 SECONDS, CPU UTILIZATION IS  99.56%
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED      72124/     28762 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS    100364
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =    21.03 TOTAL CPU TIME =      143.8 (    2.4 MIN)
     TOTAL WALL CLOCK TIME=      144.4 SECONDS, CPU UTILIZATION IS  99.57%
    
              NSERCH=  1     ENERGY=   -2127.6948791
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0005911    -0.0005911    -0.0005911
        3  CL          17.0    -0.0005911     0.0005911    -0.0005911
        4  CL          17.0    -0.0005911    -0.0005911     0.0005911
        5  CL          17.0     0.0005911     0.0005911     0.0005911
    
              MAXIMUM GRADIENT = 0.0005911    RMS GRADIENT = 0.0005287
    
     NSERCH:   1  E=    -2127.6948791149  GRAD. MAX=  0.0005911  R.M.S.=  0.0005287
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0000176700
              PREDICTED ENERGY CHANGE WAS  -0.0000112333 RATIO=  1.573
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.008467
              RADIUS OF STEP TAKEN=   0.00847  CURRENT TRUST RADIUS=   0.05000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   2 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977816   1.1715977816   1.1715977816
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977816  -1.1715977816  -1.1715977816
     CL         17.0  -1.1715977816   1.1715977816  -1.1715977816
     CL         17.0  -1.1715977816  -1.1715977816   1.1715977816
     CL         17.0   1.1715977816   1.1715977816   1.1715977816
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0292669 *  2.0292669 *  2.0292669 *  2.0292669 *
       2 CL      2.0292669 *  0.0000000    3.3137789    3.3137789    3.3137789  
       3 CL      2.0292669 *  3.3137789    0.0000000    3.3137789    3.3137789  
       4 CL      2.0292669 *  3.3137789    3.3137789    0.0000000    3.3137789  
       5 CL      2.0292669 *  3.3137789    3.3137789    3.3137789    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      143.8 (    2.4 MIN)
     TOTAL WALL CLOCK TIME=      144.4 SECONDS, CPU UTILIZATION IS  99.57%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.02 TOTAL CPU TIME =      143.8 (    2.4 MIN)
     TOTAL WALL CLOCK TIME=      144.4 SECONDS, CPU UTILIZATION IS  99.57%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0490898413 -2127.0490898413   0.001352174   0.000660623         707812       1061
       2  1  0    -2127.0490924135    -0.0000025721   0.000570330   0.000378422         666955       1507
       3  2  0    -2127.0490927338    -0.0000003204   0.000085913   0.000061686         657675       1574
       4  3  0    -2127.0490927890    -0.0000000551   0.000038962   0.000024375         644586       1642
       5  4  0    -2127.0490927913    -0.0000000023   0.000005018   0.000002812         623008       1745
       6  5  0    -2127.0490927915    -0.0000000003   0.000001760   0.000000741         595505       1866
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0490927915 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.61 TOTAL CPU TIME =      144.4 (    2.4 MIN)
     TOTAL WALL CLOCK TIME=      145.0 SECONDS, CPU UTILIZATION IS  99.57%
    
     THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF.
    
     -------------------------------   -----------------------------
     MP2 ENERGY GRADIENT CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     -------------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF VIRTUAL ORBITALS             =   54
     NUMBER OF ACTIVE OCCUPIED ORBITALS     =   41
     NUMBER OF ACTIVE VIRTUAL ORBITALS      =   54
     NUMBER OF BASIS FUNCTIONS              =   95
     NUMBER OF BASIS SHELLS                 =   25
     AO INTEGRAL THRESHOLD                  = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 2.75E-11
       REQUIRED DISK =       251 MBYTES/PROCESSOR
    
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     BEGINNING    1ST SHELL LOOP...
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS ....
     STEP CPU TIME =     7.97 TOTAL CPU TIME =      152.3 (    2.5 MIN)
     TOTAL WALL CLOCK TIME=      153.0 SECONDS, CPU UTILIZATION IS  99.58%
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.0490927915
                   E(1)=         0.0
                   E(2)=        -0.6457949216
                 E(MP2)=     -2127.6948877131
     .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY ....
     STEP CPU TIME =     6.50 TOTAL CPU TIME =      158.9 (    2.6 MIN)
     TOTAL WALL CLOCK TIME=      159.5 SECONDS, CPU UTILIZATION IS  99.59%
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT ....
     STEP CPU TIME =    13.85 TOTAL CPU TIME =      172.7 (    2.9 MIN)
     TOTAL WALL CLOCK TIME=      173.6 SECONDS, CPU UTILIZATION IS  99.49%
     .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT ....
     STEP CPU TIME =     2.71 TOTAL CPU TIME =      175.4 (    2.9 MIN)
     TOTAL WALL CLOCK TIME=      176.3 SECONDS, CPU UTILIZATION IS  99.50%
     CYCLE  1  Z-VECTOR ERROR= -0.117329E-01
     CYCLE  2  Z-VECTOR ERROR=  0.139711E-02
     CYCLE  3  Z-VECTOR ERROR= -0.193990E-03
     CYCLE  4  Z-VECTOR ERROR=  0.430078E-04
     CYCLE  5  Z-VECTOR ERROR= -0.594601E-05
     CYCLE  6  Z-VECTOR ERROR=  0.625249E-06
     CYCLE  7  Z-VECTOR ERROR= -0.593679E-07
     CYCLE  8  Z-VECTOR ERROR=  0.554950E-08
     CYCLE  9  Z-VECTOR ERROR= -0.653220E-09
     CYCLE 10  Z-VECTOR ERROR=  0.822486E-10
     .... DONE WITH RESPONSE EQUATIONS AND DENSITY ....
     STEP CPU TIME =     6.37 TOTAL CPU TIME =      181.8 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      182.7 SECONDS, CPU UTILIZATION IS  99.51%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =      181.8 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      182.7 SECONDS, CPU UTILIZATION IS  99.51%
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED      72124/     28582 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS    100544
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =    21.07 TOTAL CPU TIME =      202.9 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      203.9 SECONDS, CPU UTILIZATION IS  99.52%
    
              NSERCH=  2     ENERGY=   -2127.6948877
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0    -0.0000054     0.0000054     0.0000054
        3  CL          17.0     0.0000054    -0.0000054     0.0000054
        4  CL          17.0     0.0000054     0.0000054    -0.0000054
        5  CL          17.0    -0.0000054    -0.0000054    -0.0000054
    
              MAXIMUM GRADIENT = 0.0000054    RMS GRADIENT = 0.0000048
    
     NSERCH:   2  E=    -2127.6948877131  GRAD. MAX=  0.0000054  R.M.S.=  0.0000048
    
    
          ***** EQUILIBRIUM GEOMETRY LOCATED *****
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977816   1.1715977816   1.1715977816
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977816  -1.1715977816  -1.1715977816
     CL         17.0  -1.1715977816   1.1715977816  -1.1715977816
     CL         17.0  -1.1715977816  -1.1715977816   1.1715977816
     CL         17.0   1.1715977816   1.1715977816   1.1715977816
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0292669 *  2.0292669 *  2.0292669 *  2.0292669 *
       2 CL      2.0292669 *  0.0000000    3.3137789    3.3137789    3.3137789  
       3 CL      2.0292669 *  3.3137789    0.0000000    3.3137789    3.3137789  
       4 CL      2.0292669 *  3.3137789    3.3137789    0.0000000    3.3137789  
       5 CL      2.0292669 *  3.3137789    3.3137789    3.3137789    0.0000000  
    
      * ... LESS THAN  3.000
    
    
              NUCLEAR ENERGY    =      525.1579398538
              ELECTRONIC ENERGY =    -2652.2070326454
              TOTAL ENERGY      =    -2127.6948877131
    
              ------------------
              MOLECULAR ORBITALS
              ------------------
    
                          1          2          3          4          5
                     -104.8553  -104.8553  -104.8553  -104.8553   -68.9586
                         A1         T2         T2         T2         A1  
        1  SI 1  S   -0.000004   0.000000   0.000000   0.000000  -0.996867
        2  SI 1  S    0.000012   0.000000   0.000000   0.000000  -0.012461
        3  SI 1  X    0.000000  -0.000001   0.000000   0.000000   0.000000
        4  SI 1  Y    0.000000   0.000000  -0.000001   0.000000   0.000000
        5  SI 1  Z    0.000000   0.000000   0.000000  -0.000001   0.000000
        6  SI 1  S   -0.000219   0.000000   0.000000   0.000000   0.016922
        7  SI 1  X    0.000000  -0.000063   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000  -0.000063   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000  -0.000063   0.000000
       10  SI 1  S    0.000971   0.000000   0.000000   0.000000  -0.000990
       11  SI 1  X    0.000000   0.000296   0.000000   0.000000   0.000000
       12  SI 1  Y    0.000000   0.000000   0.000296   0.000000   0.000000
       13  SI 1  Z    0.000000   0.000000   0.000000   0.000296   0.000000
       14  SI 1 XX    0.000024   0.000000   0.000000   0.000000  -0.005962
       15  SI 1 YY    0.000024   0.000000   0.000000   0.000000  -0.005962
       16  SI 1 ZZ    0.000024   0.000000   0.000000   0.000000  -0.005962
       17  SI 1 XY    0.000000   0.000000   0.000000  -0.000035   0.000000
       18  SI 1 XZ    0.000000   0.000000  -0.000035   0.000000   0.000000
       19  SI 1 YZ    0.000000  -0.000035   0.000000   0.000000   0.000000
       20  CL 2  S   -0.498057  -0.498057   0.498057   0.498057  -0.000003
       21  CL 2  S   -0.007315  -0.007317   0.007317   0.007317   0.000004
       22  CL 2  X    0.000016   0.000014  -0.000017  -0.000017   0.000012
       23  CL 2  Y   -0.000016  -0.000017   0.000014   0.000017  -0.000012
       24  CL 2  Z   -0.000016  -0.000017   0.000017   0.000014  -0.000012
       25  CL 2  S    0.008903   0.008885  -0.008885  -0.008885  -0.000165
       26  CL 2  X   -0.000021  -0.000017   0.000026   0.000026  -0.000031
       27  CL 2  Y    0.000021   0.000026  -0.000017  -0.000026   0.000031
       28  CL 2  Z    0.000021   0.000026  -0.000026  -0.000017   0.000031
       29  CL 2  S   -0.001037  -0.000894   0.000894   0.000894  -0.000327
       30  CL 2  X    0.000078   0.000022  -0.000058  -0.000058   0.000174
       31  CL 2  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000174
       32  CL 2  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000174
       33  CL 2 XX   -0.003112  -0.003114   0.003114   0.003114   0.000086
       34  CL 2 YY   -0.003112  -0.003114   0.003114   0.003114   0.000086
       35  CL 2 ZZ   -0.003112  -0.003114   0.003114   0.003114   0.000086
       36  CL 2 XY    0.000000   0.000001  -0.000001   0.000007  -0.000057
       37  CL 2 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000057
       38  CL 2 YZ   -0.000000   0.000007   0.000001   0.000001   0.000057
       39  CL 3  S   -0.498057   0.498057  -0.498057   0.498057  -0.000003
       40  CL 3  S   -0.007315   0.007317  -0.007317   0.007317   0.000004
       41  CL 3  X   -0.000016   0.000014  -0.000017   0.000017  -0.000012
       42  CL 3  Y    0.000016  -0.000017   0.000014  -0.000017   0.000012
       43  CL 3  Z   -0.000016   0.000017  -0.000017   0.000014  -0.000012
       44  CL 3  S    0.008903  -0.008885   0.008885  -0.008885  -0.000165
       45  CL 3  X    0.000021  -0.000017   0.000026  -0.000026   0.000031
       46  CL 3  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000031
       47  CL 3  Z    0.000021  -0.000026   0.000026  -0.000017   0.000031
       48  CL 3  S   -0.001037   0.000894  -0.000894   0.000894  -0.000327
       49  CL 3  X   -0.000078   0.000022  -0.000058   0.000058  -0.000174
       50  CL 3  Y    0.000078  -0.000058   0.000022  -0.000058   0.000174
       51  CL 3  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000174
       52  CL 3 XX   -0.003112   0.003114  -0.003114   0.003114   0.000086
       53  CL 3 YY   -0.003112   0.003114  -0.003114   0.003114   0.000086
       54  CL 3 ZZ   -0.003112   0.003114  -0.003114   0.003114   0.000086
       55  CL 3 XY    0.000000  -0.000001   0.000001   0.000007  -0.000057
       56  CL 3 XZ   -0.000000   0.000001   0.000007   0.000001   0.000057
       57  CL 3 YZ    0.000000   0.000007   0.000001  -0.000001  -0.000057
       58  CL 4  S   -0.498057   0.498057   0.498057  -0.498057  -0.000003
       59  CL 4  S   -0.007315   0.007317   0.007317  -0.007317   0.000004
       60  CL 4  X   -0.000016   0.000014   0.000017  -0.000017  -0.000012
       61  CL 4  Y   -0.000016   0.000017   0.000014  -0.000017  -0.000012
       62  CL 4  Z    0.000016  -0.000017  -0.000017   0.000014   0.000012
       63  CL 4  S    0.008903  -0.008885  -0.008885   0.008885  -0.000165
       64  CL 4  X    0.000021  -0.000017  -0.000026   0.000026   0.000031
       65  CL 4  Y    0.000021  -0.000026  -0.000017   0.000026   0.000031
       66  CL 4  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000031
       67  CL 4  S   -0.001037   0.000894   0.000894  -0.000894  -0.000327
       68  CL 4  X   -0.000078   0.000022   0.000058  -0.000058  -0.000174
       69  CL 4  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000174
       70  CL 4  Z    0.000078  -0.000058  -0.000058   0.000022   0.000174
       71  CL 4 XX   -0.003112   0.003114   0.003114  -0.003114   0.000086
       72  CL 4 YY   -0.003112   0.003114   0.003114  -0.003114   0.000086
       73  CL 4 ZZ   -0.003112   0.003114   0.003114  -0.003114   0.000086
       74  CL 4 XY   -0.000000   0.000001   0.000001   0.000007   0.000057
       75  CL 4 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000057
       76  CL 4 YZ    0.000000   0.000007  -0.000001   0.000001  -0.000057
       77  CL 5  S   -0.498057  -0.498057  -0.498057  -0.498057  -0.000003
       78  CL 5  S   -0.007315  -0.007317  -0.007317  -0.007317   0.000004
       79  CL 5  X    0.000016   0.000014   0.000017   0.000017   0.000012
       80  CL 5  Y    0.000016   0.000017   0.000014   0.000017   0.000012
       81  CL 5  Z    0.000016   0.000017   0.000017   0.000014   0.000012
       82  CL 5  S    0.008903   0.008885   0.008885   0.008885  -0.000165
       83  CL 5  X   -0.000021  -0.000017  -0.000026  -0.000026  -0.000031
       84  CL 5  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000031
       85  CL 5  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000031
       86  CL 5  S   -0.001037  -0.000894  -0.000894  -0.000894  -0.000327
       87  CL 5  X    0.000078   0.000022   0.000058   0.000058   0.000174
       88  CL 5  Y    0.000078   0.000058   0.000022   0.000058   0.000174
       89  CL 5  Z    0.000078   0.000058   0.000058   0.000022   0.000174
       90  CL 5 XX   -0.003112  -0.003114  -0.003114  -0.003114   0.000086
       91  CL 5 YY   -0.003112  -0.003114  -0.003114  -0.003114   0.000086
       92  CL 5 ZZ   -0.003112  -0.003114  -0.003114  -0.003114   0.000086
       93  CL 5 XY   -0.000000  -0.000001  -0.000001   0.000007   0.000057
       94  CL 5 XZ   -0.000000  -0.000001   0.000007  -0.000001   0.000057
       95  CL 5 YZ   -0.000000   0.000007  -0.000001  -0.000001   0.000057
    
                          6          7          8          9         10
                      -10.5919   -10.5919   -10.5919   -10.5919    -8.0608
                         T2         T2         T2         A1         T2  
         xxxxxxxxxxxxxxxx
    
         -------------------------------------------------
         MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION
              USING THE RESPONSE (OR RELAXED) DENSITY
         -------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3988.0467204984
                    TWO ELECTRON ENERGY =    1335.1938929315
               NUCLEAR REPULSION ENERGY =     525.1579398538
                                          ------------------
                           TOTAL ENERGY =   -2127.6948877131
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1335.1938929315
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6114.3869651563
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     525.1579398538
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4254.0351323710
                   TOTAL KINETIC ENERGY =    2126.3402446579
                     VIRIAL RATIO (V/T) =       2.0006370773
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99910     1.99858
                  2  SI 1  S      1.99925     1.96310
                  3  SI 1  X      1.99155     1.96369
                  4  SI 1  Y      1.99155     1.96369
                  5  SI 1  Z      1.99155     1.96369
                  6  SI 1  S      0.94986     0.38477
                  7  SI 1  X      0.59707     0.51812
                  8  SI 1  Y      0.59707     0.51812
                  9  SI 1  Z      0.59707     0.51812
                 10  SI 1  S     -0.04774     0.20308
                 11  SI 1  X      0.07840     0.23721
                 12  SI 1  Y      0.07840     0.23721
                 13  SI 1  Z      0.07840     0.23721
                 14  SI 1 XX      0.06727     0.21326
                 15  SI 1 YY      0.06727     0.21326
                 16  SI 1 ZZ      0.06727     0.21326
                 17  SI 1 XY      0.11750     0.15727
                 18  SI 1 XZ      0.11750     0.15727
                 19  SI 1 YZ      0.11750     0.15727
                 20  CL 2  S      1.99888     1.99842
                 21  CL 2  S      1.99819     1.98049
                 22  CL 2  X      1.99295     1.97069
                 23  CL 2  Y      1.99295     1.97069
                 24  CL 2  Z      1.99295     1.97069
                 25  CL 2  S      1.37479     0.64102
                 26  CL 2  X      1.18890     1.10118
                 27  CL 2  Y      1.18890     1.10118
                 28  CL 2  Z      1.18890     1.10118
                 29  CL 2  S      0.56697     0.43786
                 30  CL 2  X      0.52878     0.64924
                 31  CL 2  Y      0.52878     0.64924
                 32  CL 2  Z      0.52878     0.64924
                 33  CL 2 XX      0.00727     0.25970
                 34  CL 2 YY      0.00727     0.25970
                 35  CL 2 ZZ      0.00727     0.25970
                 36  CL 2 XY      0.01449     0.01508
                 37  CL 2 XZ      0.01449     0.01508
                 38  CL 2 YZ      0.01449     0.01508
                 39  CL 3  S      1.99888     1.99842
                 40  CL 3  S      1.99819     1.98049
                 41  CL 3  X      1.99295     1.97069
                 42  CL 3  Y      1.99295     1.97069
                 43  CL 3  Z      1.99295     1.97069
                 44  CL 3  S      1.37479     0.64102
                 45  CL 3  X      1.18890     1.10118
                 46  CL 3  Y      1.18890     1.10118
                 47  CL 3  Z      1.18890     1.10118
                 48  CL 3  S      0.56697     0.43786
                 49  CL 3  X      0.52878     0.64924
                 50  CL 3  Y      0.52878     0.64924
                 51  CL 3  Z      0.52878     0.64924
                 52  CL 3 XX      0.00727     0.25970
                 53  CL 3 YY      0.00727     0.25970
                 54  CL 3 ZZ      0.00727     0.25970
                 55  CL 3 XY      0.01449     0.01508
                 56  CL 3 XZ      0.01449     0.01508
                 57  CL 3 YZ      0.01449     0.01508
                 58  CL 4  S      1.99888     1.99842
                 59  CL 4  S      1.99819     1.98049
                 60  CL 4  X      1.99295     1.97069
                 61  CL 4  Y      1.99295     1.97069
                 62  CL 4  Z      1.99295     1.97069
                 63  CL 4  S      1.37479     0.64102
                 64  CL 4  X      1.18890     1.10118
                 65  CL 4  Y      1.18890     1.10118
                 66  CL 4  Z      1.18890     1.10118
                 67  CL 4  S      0.56697     0.43786
                 68  CL 4  X      0.52878     0.64924
                 69  CL 4  Y      0.52878     0.64924
                 70  CL 4  Z      0.52878     0.64924
                 71  CL 4 XX      0.00727     0.25970
                 72  CL 4 YY      0.00727     0.25970
                 73  CL 4 ZZ      0.00727     0.25970
                 74  CL 4 XY      0.01449     0.01508
                 75  CL 4 XZ      0.01449     0.01508
                 76  CL 4 YZ      0.01449     0.01508
                 77  CL 5  S      1.99888     1.99842
                 78  CL 5  S      1.99819     1.98049
                 79  CL 5  X      1.99295     1.97069
                 80  CL 5  Y      1.99295     1.97069
                 81  CL 5  Z      1.99295     1.97069
                 82  CL 5  S      1.37479     0.64102
                 83  CL 5  X      1.18890     1.10118
                 84  CL 5  Y      1.18890     1.10118
                 85  CL 5  Z      1.18890     1.10118
                 86  CL 5  S      0.56697     0.43786
                 87  CL 5  X      0.52878     0.64924
                 88  CL 5  Y      0.52878     0.64924
                 89  CL 5  Z      0.52878     0.64924
                 90  CL 5 XX      0.00727     0.25970
                 91  CL 5 YY      0.00727     0.25970
                 92  CL 5 ZZ      0.00727     0.25970
                 93  CL 5 XY      0.01449     0.01508
                 94  CL 5 XZ      0.01449     0.01508
                 95  CL 5 YZ      0.01449     0.01508
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   12.0885780
        2    0.3418042  16.9188057
        3    0.3418042  -0.0415195  16.9188057
        4    0.3418042  -0.0415195  -0.0415195  16.9188057
        5    0.3418042  -0.0415195  -0.0415195  -0.0415195  16.9188057
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.455795    0.544205        13.818144    0.181856
        2 CL           17.136051   -0.136051        17.045464   -0.045464
        3 CL           17.136051   -0.136051        17.045464   -0.045464
        4 CL           17.136051   -0.136051        17.045464   -0.045464
        5 CL           17.136051   -0.136051        17.045464   -0.045464
    
              -------------------------------
              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  2.029  1.096        1   3  2.029  1.096        1   4  2.029  1.096
        1   5  2.029  1.096
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.657       4.383       0.275
        2 CL                1.470       1.096       0.374
        3 CL                1.470       1.096       0.374
        4 CL                1.470       1.096       0.374
        5 CL                1.470       1.096       0.374
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
        -0.000000    0.000000   -0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.28 TOTAL CPU TIME =      203.2 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      204.2 SECONDS, CPU UTILIZATION IS  99.52%
      $VIB   
              IVIB=   0 IATOM=   0 ICOORD=   0 E=    -2127.6948877131
      0.000000000E+00 0.000000000E+00 0.000000000E+00-5.388029869E-06 5.388030843E-06
      5.388027983E-06 5.388031592E-06-5.388030555E-06 5.388042794E-06 5.388044094E-06
      5.388045253E-06-5.388026384E-06-5.388045910E-06-5.388044837E-06-5.388041231E-06
     -1.128770855E-14 6.772625127E-15-2.934804222E-14
     ......END OF GEOMETRY SEARCH......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      203.2 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      204.2 SECONDS, CPU UTILIZATION IS  99.52%
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      203.2 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      204.2 SECONDS, CPU UTILIZATION IS  99.52%
    
         --------------------------------------------------
         -----     G3(MP2) CCSD(T)/6-31G(D)
         --------------------------------------------------
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =      203.2 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      204.2 SECONDS, CPU UTILIZATION IS  99.52%
    
              -------------
              GUESS OPTIONS
              -------------
              GUESS =HUCKEL            NORB  =       0          NORDER=       0
              MIX   =       F          PRTMO =       F          PUNMO =       F
              TOLZ  = 1.0E-08          TOLE  = 1.0E-05
              SYMDEN=       F          PURIFY=       F
    
     INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
     HUCKEL GUESS REQUIRES     78475 WORDS.
    
     SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
        41 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
        26=?A1     27=?T2     28=?T2     29=?T2     30=?A1     31=?T2     32=?T2 
        33=?T2     34=?E      35=?E      36=?T1     37=?T1     38=?T1     39=?T2 
        40=?T2     41=?T2     42=?A1     43=T2      44=?T2     45=?T2     46=A1  
        47=A1      48=A1      49=A1      50=A1      51=A1  
     ...... END OF INITIAL ORBITAL SELECTION ......
     STEP CPU TIME =     0.08 TOTAL CPU TIME =      203.3 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      204.3 SECONDS, CPU UTILIZATION IS  99.52%
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      203.3 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      204.3 SECONDS, CPU UTILIZATION IS  99.52%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       525.1579398538
         MAXIT =   30     NPUNCH=    1
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    111216 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:      4406 INTEGRALS, T=        0.02
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
       1  0  0    -2126.1192313146 -2126.1192313146   0.366895871   0.841465222         705531       1068
              * * *   INITIATING DIIS PROCEDURE   * * *
       2  1  0    -2126.9630098409    -0.8437785263   0.216900510   0.108470308         707291       1116
       3  2  0    -2127.0265644899    -0.0635546490   0.124529539   0.066014363         706178       1152
       4  3  0    -2127.0486720008    -0.0221075109   0.010781132   0.005557304         703187       1196
       5  4  0    -2127.0490802944    -0.0004082936   0.002604352   0.000833225         690264       1298
       6  5  0    -2127.0490917249    -0.0000114305   0.000572616   0.000341186         672982       1448
       7  6  0    -2127.0490927540    -0.0000010291   0.000085425   0.000044864         663185       1536
       8  7  0    -2127.0490927908    -0.0000000368   0.000013586   0.000008127         645992       1638
       9  8  0    -2127.0490927919    -0.0000000011   0.000001923   0.000002196         618248       1778
    
     RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
     FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.7 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0490927919 AFTER   9 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8553  -104.8553  -104.8553  -104.8553   -68.9586
                         A1         T2         T2         T2         A1  
        1  SI 1  S    0.000004  -0.000000   0.000000   0.000000   0.996867
        2  SI 1  S   -0.000012  -0.000000   0.000000   0.000000   0.012461
        3  SI 1  X   -0.000000   0.000001   0.000000   0.000000   0.000000
        4  SI 1  Y   -0.000000  -0.000000  -0.000001   0.000000   0.000000
        5  SI 1  Z   -0.000000  -0.000000   0.000000  -0.000001   0.000000
        6  SI 1  S    0.000219  -0.000000   0.000000   0.000000  -0.016922
        7  SI 1  X   -0.000000   0.000063   0.000000   0.000000   0.000000
        8  SI 1  Y   -0.000000  -0.000000  -0.000063   0.000000   0.000000
        9  SI 1  Z   -0.000000  -0.000000   0.000000  -0.000063   0.000000
       10  SI 1  S   -0.000971  -0.000000   0.000000   0.000000   0.000990
       11  SI 1  X   -0.000000  -0.000296   0.000000   0.000000   0.000000
       12  SI 1  Y   -0.000000  -0.000000   0.000296   0.000000   0.000000
       13  SI 1  Z   -0.000000  -0.000000   0.000000   0.000296   0.000000
       14  SI 1 XX   -0.000024  -0.000000   0.000000   0.000000   0.005962
       15  SI 1 YY   -0.000024  -0.000000   0.000000   0.000000   0.005962
       16  SI 1 ZZ   -0.000024  -0.000000   0.000000   0.000000   0.005962
       17  SI 1 XY   -0.000000  -0.000000   0.000000  -0.000035   0.000000
       18  SI 1 XZ   -0.000000  -0.000000  -0.000035   0.000000   0.000000
       19  SI 1 YZ   -0.000000   0.000035   0.000000   0.000000   0.000000
       20  CL 2  S    0.498057   0.498057   0.498057   0.498057   0.000003
       21  CL 2  S    0.007315   0.007317   0.007317   0.007317  -0.000004
       22  CL 2  X   -0.000016  -0.000014  -0.000017  -0.000017  -0.000012
       23  CL 2  Y    0.000016   0.000017   0.000014   0.000017   0.000012
       24  CL 2  Z    0.000016   0.000017   0.000017   0.000014   0.000012
       25  CL 2  S   -0.008903  -0.008885  -0.008885  -0.008885   0.000165
       26  CL 2  X    0.000021   0.000017   0.000026   0.000026   0.000031
       27  CL 2  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000031
       28  CL 2  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000031
       29  CL 2  S    0.001037   0.000894   0.000894   0.000894   0.000327
       30  CL 2  X   -0.000078  -0.000022  -0.000058  -0.000058  -0.000174
       31  CL 2  Y    0.000078   0.000058   0.000022   0.000058   0.000174
       32  CL 2  Z    0.000078   0.000058   0.000058   0.000022   0.000174
       33  CL 2 XX    0.003112   0.003114   0.003114   0.003114  -0.000086
       34  CL 2 YY    0.003112   0.003114   0.003114   0.003114  -0.000086
       35  CL 2 ZZ    0.003112   0.003114   0.003114   0.003114  -0.000086
       36  CL 2 XY   -0.000000  -0.000001  -0.000001   0.000007   0.000057
       37  CL 2 XZ   -0.000000  -0.000001   0.000007  -0.000001   0.000057
       38  CL 2 YZ    0.000000  -0.000007   0.000001   0.000001  -0.000057
       39  CL 3  S    0.498057  -0.498057  -0.498057   0.498057   0.000003
       40  CL 3  S    0.007315  -0.007317  -0.007317   0.007317  -0.000004
       41  CL 3  X    0.000016  -0.000014  -0.000017   0.000017   0.000012
       42  CL 3  Y   -0.000016   0.000017   0.000014  -0.000017  -0.000012
       43  CL 3  Z    0.000016  -0.000017  -0.000017   0.000014   0.000012
       44  CL 3  S   -0.008903   0.008885   0.008885  -0.008885   0.000165
       45  CL 3  X   -0.000021   0.000017   0.000026  -0.000026  -0.000031
       46  CL 3  Y    0.000021  -0.000026  -0.000017   0.000026   0.000031
       47  CL 3  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000031
       48  CL 3  S    0.001037  -0.000894  -0.000894   0.000894   0.000327
       49  CL 3  X    0.000078  -0.000022  -0.000058   0.000058   0.000174
       50  CL 3  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000174
       51  CL 3  Z    0.000078  -0.000058  -0.000058   0.000022   0.000174
       52  CL 3 XX    0.003112  -0.003114  -0.003114   0.003114  -0.000086
       53  CL 3 YY    0.003112  -0.003114  -0.003114   0.003114  -0.000086
       54  CL 3 ZZ    0.003112  -0.003114  -0.003114   0.003114  -0.000086
       55  CL 3 XY   -0.000000   0.000001   0.000001   0.000007   0.000057
       56  CL 3 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000057
       57  CL 3 YZ   -0.000000  -0.000007   0.000001  -0.000001   0.000057
       58  CL 4  S    0.498057  -0.498057   0.498057  -0.498057   0.000003
       59  CL 4  S    0.007315  -0.007317   0.007317  -0.007317  -0.000004
       60  CL 4  X    0.000016  -0.000014   0.000017  -0.000017   0.000012
       61  CL 4  Y    0.000016  -0.000017   0.000014  -0.000017   0.000012
       62  CL 4  Z   -0.000016   0.000017  -0.000017   0.000014  -0.000012
       63  CL 4  S   -0.008903   0.008885  -0.008885   0.008885   0.000165
       64  CL 4  X   -0.000021   0.000017  -0.000026   0.000026  -0.000031
       65  CL 4  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000031
       66  CL 4  Z    0.000021  -0.000026   0.000026  -0.000017   0.000031
       67  CL 4  S    0.001037  -0.000894   0.000894  -0.000894   0.000327
       68  CL 4  X    0.000078  -0.000022   0.000058  -0.000058   0.000174
       69  CL 4  Y    0.000078  -0.000058   0.000022  -0.000058   0.000174
       70  CL 4  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000174
       71  CL 4 XX    0.003112  -0.003114   0.003114  -0.003114  -0.000086
       72  CL 4 YY    0.003112  -0.003114   0.003114  -0.003114  -0.000086
       73  CL 4 ZZ    0.003112  -0.003114   0.003114  -0.003114  -0.000086
       74  CL 4 XY    0.000000  -0.000001   0.000001   0.000007  -0.000057
       75  CL 4 XZ   -0.000000   0.000001   0.000007   0.000001   0.000057
       76  CL 4 YZ   -0.000000  -0.000007  -0.000001   0.000001   0.000057
       77  CL 5  S    0.498057   0.498057  -0.498057  -0.498057   0.000003
       78  CL 5  S    0.007315   0.007317  -0.007317  -0.007317  -0.000004
       79  CL 5  X   -0.000016  -0.000014   0.000017   0.000017  -0.000012
       80  CL 5  Y   -0.000016  -0.000017   0.000014   0.000017  -0.000012
       81  CL 5  Z   -0.000016  -0.000017   0.000017   0.000014  -0.000012
       82  CL 5  S   -0.008903  -0.008885   0.008885   0.008885   0.000165
       83  CL 5  X    0.000021   0.000017  -0.000026  -0.000026   0.000031
       84  CL 5  Y    0.000021   0.000026  -0.000017  -0.000026   0.000031
       85  CL 5  Z    0.000021   0.000026  -0.000026  -0.000017   0.000031
       86  CL 5  S    0.001037   0.000894  -0.000894  -0.000894   0.000327
       87  CL 5  X   -0.000078  -0.000022   0.000058   0.000058  -0.000174
       88  CL 5  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000174
       89  CL 5  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000174
       90  CL 5 XX    0.003112   0.003114  -0.003114  -0.003114  -0.000086
       91  CL 5 YY    0.003112   0.003114  -0.003114  -0.003114  -0.000086
       92  CL 5 ZZ    0.003112   0.003114  -0.003114  -0.003114  -0.000086
       93  CL 5 XY    0.000000   0.000001  -0.000001   0.000007  -0.000057
       94  CL 5 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000057
       95  CL 5 YZ    0.000000  -0.000007  -0.000001  -0.000001  -0.000057
    
                          6          7          8          9         10
                      -10.5919   -10.5919   -10.5919   -10.5919    -8.0608
                         T2         T2         T2         A1         T2  
            xxxxxxxxxxxxxxxxxx
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     1.17 TOTAL CPU TIME =      204.5 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      205.4 SECONDS, CPU UTILIZATION IS  99.52%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99911     1.99858
                  2  SI 1  S      2.00043     1.96310
                  3  SI 1  X      1.99349     1.96503
                  4  SI 1  Y      1.99349     1.96503
                  5  SI 1  Z      1.99349     1.96503
                  6  SI 1  S      0.90366     0.37081
                  7  SI 1  X      0.58275     0.50805
                  8  SI 1  Y      0.58275     0.50805
                  9  SI 1  Z      0.58275     0.50805
                 10  SI 1  S     -0.08156     0.19952
                 11  SI 1  X      0.04397     0.22692
                 12  SI 1  Y      0.04397     0.22692
                 13  SI 1  Z      0.04397     0.22692
                 14  SI 1 XX      0.06712     0.20493
                 15  SI 1 YY      0.06712     0.20493
                 16  SI 1 ZZ      0.06712     0.20493
                 17  SI 1 XY      0.11886     0.15656
                 18  SI 1 XZ      0.11886     0.15656
                 19  SI 1 YZ      0.11886     0.15656
                 20  CL 2  S      1.99889     1.99843
                 21  CL 2  S      1.99869     1.98091
                 22  CL 2  X      1.99382     1.97180
                 23  CL 2  Y      1.99382     1.97180
                 24  CL 2  Z      1.99382     1.97180
                 25  CL 2  S      1.34821     0.63511
                 26  CL 2  X      1.20199     1.11394
                 27  CL 2  Y      1.20199     1.11394
                 28  CL 2  Z      1.20199     1.11394
                 29  CL 2  S      0.59176     0.44279
                 30  CL 2  X      0.54481     0.65987
                 31  CL 2  Y      0.54481     0.65987
                 32  CL 2  Z      0.54481     0.65987
                 33  CL 2 XX      0.00480     0.25330
                 34  CL 2 YY      0.00480     0.25330
                 35  CL 2 ZZ      0.00480     0.25330
                 36  CL 2 XY      0.00539     0.00563
                 37  CL 2 XZ      0.00539     0.00563
                 38  CL 2 YZ      0.00539     0.00563
                 39  CL 3  S      1.99889     1.99843
                 40  CL 3  S      1.99869     1.98091
                 41  CL 3  X      1.99382     1.97180
                 42  CL 3  Y      1.99382     1.97180
                 43  CL 3  Z      1.99382     1.97180
                 44  CL 3  S      1.34821     0.63511
                 45  CL 3  X      1.20199     1.11394
                 46  CL 3  Y      1.20199     1.11394
                 47  CL 3  Z      1.20199     1.11394
                 48  CL 3  S      0.59176     0.44279
                 49  CL 3  X      0.54481     0.65987
                 50  CL 3  Y      0.54481     0.65987
                 51  CL 3  Z      0.54481     0.65987
                 52  CL 3 XX      0.00480     0.25330
                 53  CL 3 YY      0.00480     0.25330
                 54  CL 3 ZZ      0.00480     0.25330
                 55  CL 3 XY      0.00539     0.00563
                 56  CL 3 XZ      0.00539     0.00563
                 57  CL 3 YZ      0.00539     0.00563
                 58  CL 4  S      1.99889     1.99843
                 59  CL 4  S      1.99869     1.98091
                 60  CL 4  X      1.99382     1.97180
                 61  CL 4  Y      1.99382     1.97180
                 62  CL 4  Z      1.99382     1.97180
                 63  CL 4  S      1.34821     0.63511
                 64  CL 4  X      1.20199     1.11394
                 65  CL 4  Y      1.20199     1.11394
                 66  CL 4  Z      1.20199     1.11394
                 67  CL 4  S      0.59176     0.44279
                 68  CL 4  X      0.54481     0.65987
                 69  CL 4  Y      0.54481     0.65987
                 70  CL 4  Z      0.54481     0.65987
                 71  CL 4 XX      0.00480     0.25330
                 72  CL 4 YY      0.00480     0.25330
                 73  CL 4 ZZ      0.00480     0.25330
                 74  CL 4 XY      0.00539     0.00563
                 75  CL 4 XZ      0.00539     0.00563
                 76  CL 4 YZ      0.00539     0.00563
                 77  CL 5  S      1.99889     1.99843
                 78  CL 5  S      1.99869     1.98091
                 79  CL 5  X      1.99382     1.97180
                 80  CL 5  Y      1.99382     1.97180
                 81  CL 5  Z      1.99382     1.97180
                 82  CL 5  S      1.34821     0.63511
                 83  CL 5  X      1.20199     1.11394
                 84  CL 5  Y      1.20199     1.11394
                 85  CL 5  Z      1.20199     1.11394
                 86  CL 5  S      0.59176     0.44279
                 87  CL 5  X      0.54481     0.65987
                 88  CL 5  Y      0.54481     0.65987
                 89  CL 5  Z      0.54481     0.65987
                 90  CL 5 XX      0.00480     0.25330
                 91  CL 5 YY      0.00480     0.25330
                 92  CL 5 ZZ      0.00480     0.25330
                 93  CL 5 XY      0.00539     0.00563
                 94  CL 5 XZ      0.00539     0.00563
                 95  CL 5 YZ      0.00539     0.00563
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7794915
        2    0.3651840  16.9400451
        3    0.3651840  -0.0384287  16.9400451
        4    0.3651840  -0.0384287  -0.0384287  16.9400451
        5    0.3651840  -0.0384287  -0.0384287  -0.0384287  16.9400451
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.240228    0.759772        13.716471    0.283529
        2 CL           17.189943   -0.189943        17.070882   -0.070882
        3 CL           17.189943   -0.189943        17.070882   -0.070882
        4 CL           17.189943   -0.189943        17.070882   -0.070882
        5 CL           17.189943   -0.189943        17.070882   -0.070882
    
              -------------------------------
              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  2.029  1.101        1   3  2.029  1.101        1   4  2.029  1.101
        1   5  2.029  1.101
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.402       4.402       0.000
        2 CL                1.092       1.092       0.000
        3 CL                1.092       1.092       0.000
        4 CL                1.092       1.092       0.000
        5 CL                1.092       1.092       0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
        -0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =      204.5 (    3.4 MIN)
     TOTAL WALL CLOCK TIME=      205.5 SECONDS, CPU UTILIZATION IS  99.52%
    
         ---------------------------
         COUPLED CLUSTER CALCULATION
         ---------------------------
     CCTYP                        =CCSD(T) 
     TOTAL NUMBER OF MOS          =    95
     NUMBER OF OCCUPIED MOS       =    41
     NUMBER OF FROZEN CORE MOS    =    25
     NUMBER OF FROZEN VIRTUAL MOS =     0
     MAXIMUM CC ITERATIONS        =    30
     MAXIMUM DIIS ITERATIONS      =     5
     CONVERGENCE CRITERION FOR CC =     7
     AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
    
         --------------------------------------------
         PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
         --------------------------------------------
    
     NUMBER OF CORE MOLECULAR ORBITALS     =   25
     NUMBER OF OCCUPIED MOLECULAR ORBITALS =   95
     TOTAL NUMBER OF MOLECULAR ORBITALS    =   95
     TOTAL NUMBER OF ATOMIC ORBITALS       =   95
     THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
     AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
     EVALUATING THE FROZEN CORE ENERGY...
     ----- FROZEN CORE ENERGY =     -2513.0066592818
     # OF WORDS AVAILABLE =      20000000
     # OF WORDS NEEDED    =      30470850 FOR IN MEMORY TRANSFORMATION
     FOR THE SEGMENTED TRANSFORMATION:
     MINIMUM=       580050 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
     MAXIMUM=     30470850 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
            (       433200 EXTRA WORDS WOULD INCLUDE AN EXTRA ORBITAL/PASS)
     SEGMENTED PARTIAL TRANSFORMATION WILL USE     15308850 WORDS,
     DISTRIBUTING   2 PASSES EACH CONTAINING  35 ORBITALS OVER   1 PROCESSORS.
    
     CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
     PASS #   1 TOOK        3.90 SECONDS.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
     PASS #   2 TOOK        4.63 SECONDS.
     TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT =       693341
     ... END OF INTEGRAL TRANSFORMATION ...
     STEP CPU TIME =     8.63 TOTAL CPU TIME =      213.1 (    3.6 MIN)
     TOTAL WALL CLOCK TIME=      214.1 SECONDS, CPU UTILIZATION IS  99.54%
    
       -----------------------
       COUPLED-CLUSTER PROGRAM
       -----------------------
    
       -------------------------------------------------------
       P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
       -------------------------------------------------------
    
     *****************************************************************
     THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
     OPTIONS:
    
     CCTYP = LCCD, CCD, CCSD, CCSD(T)
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002).
    
     CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
     K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
    
     CCTYP = EOM-CCSD, CR-EOM
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
     M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
     J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
    
     CCTYP = CR-CCL
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
     224105-1 - 224105-10 (2005).
    
     CCTYP = CR-EOML
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     P. PIECUCH, J. R. GOUR, AND M. WLOCH,
     INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
     K. KOWALSKI AND P. PIECUCH,
     J. CHEM. PHYS. 120, 1715-1738 (2004).
    
     IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
     OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
    
     M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
     J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
     *****************************************************************
    
    
     THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
                                                         CCSD   
                                                         CCSD[T]
                                                         CCSD(T)
    
     THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL:    CCSD(T)
     THE AVAILABLE REPLICATED MEMORY IS    20000000 WORDS.
     CONVERGENCE THRESHOLD:   1.0E-07
     MAXIMUM NUMBER OF ITERATIONS:   30
    
     MEMORY TO BE USED IN CC INTEGRAL SORTING IS     8690520 WORDS.
     THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS     2706888 WORDS.
           693341 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
             2130 [IJ|KL] TYPE,       26201 [AJ|KL] TYPE,
            44948 [AB|IJ] TYPE,       84802 [IA|BJ] TYPE,
           288152 [AB|CI] TYPE,      247108 [AB|CD] TYPE.
     TRANSFORMED INTEGRAL FILE  9 WAS READ    3 TIMES.
     ....... DONE WITH CC INTEGRAL PREPARATION .......
     STEP CPU TIME =     0.78 TOTAL CPU TIME =      213.9 (    3.6 MIN)
     TOTAL WALL CLOCK TIME=      214.9 SECONDS, CPU UTILIZATION IS  99.54%
    
     MEMORY REQUIRED FOR THE CCSD ITERATIONS IS     5955356 WORDS.
     ITER:  1   CCSD    CORR. ENERGY:  -0.6296605798   CONV.:  1.3847E-03
     ITER:  2   CCSD    CORR. ENERGY:  -0.6375047913   CONV.: -9.3741E-04
     ITER:  3   CCSD    CORR. ENERGY:  -0.6396889479   CONV.: -9.3595E-05
     ITER:  4   CCSD    CORR. ENERGY:  -0.6398716879   CONV.: -1.2828E-02
     ITER:  5   CCSD    CORR. ENERGY:  -0.6398771025   CONV.: -1.2802E-02
     ITER:  6   CCSD    CORR. ENERGY:  -0.6400068803   CONV.: -1.2275E-02
     ITER:  7   CCSD    CORR. ENERGY:  -0.6409263727   CONV.: -8.3830E-03
     ITER:  8   CCSD    CORR. ENERGY:  -0.6425359015   CONV.: -1.6254E-03
     ITER:  9   CCSD    CORR. ENERGY:  -0.6429326798   CONV.: -2.0060E-05
     ITER: 10   CCSD    CORR. ENERGY:  -0.6429360167   CONV.: -6.2617E-06
     ITER: 11   CCSD    CORR. ENERGY:  -0.6429367169   CONV.: -2.2837E-06
     ITER: 12   CCSD    CORR. ENERGY:  -0.6429369761   CONV.:  4.7485E-07
     ITER: 13   CCSD    CORR. ENERGY:  -0.6429369402   CONV.: -1.7858E-07
     ITER: 14   CCSD    CORR. ENERGY:  -0.6429369431   CONV.:  6.9898E-08
     ITER: 15   CCSD    CORR. ENERGY:  -0.6429369360   CONV.:  6.9898E-08
    
         THE    CCSD     ITERATIONS HAVE CONVERGED
    
        MBPT(2) CORRELATION ENERGY:  -0.5945508421
        CCSD    CORRELATION ENERGY:  -0.6429369360
    
     T1 DIAGNOSTIC        =     0.00897559
     NORM OF THE T1 VECTOR=     0.05077363
     NORM OF THE T2 VECTOR=     0.45394491
    
     THE FIVE LARGEST T1 AMPLITUDES ARE:
     T1 AMPLITUDE IS -0.016296 FOR I=  36 -> A=  44
     T1 AMPLITUDE IS -0.016296 FOR I=  37 -> A=  43
     T1 AMPLITUDE IS -0.016296 FOR I=  38 -> A=  45
     T1 AMPLITUDE IS -0.015540 FOR I=  30 -> A=  42
     T1 AMPLITUDE IS -0.014923 FOR I=  33 -> A=  45
    
     THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
     T2 AMPLITUDE IS -0.020908 FOR I,J=  30  30 -> A,B=  42  42
     T2 AMPLITUDE IS  0.014998 FOR I,J=  30  31 -> A,B=  42  48
     T2 AMPLITUDE IS  0.014998 FOR I,J=  30  32 -> A,B=  42  47
     T2 AMPLITUDE IS  0.014998 FOR I,J=  30  33 -> A,B=  42  49
     T2 AMPLITUDE IS -0.014890 FOR I,J=  33  33 -> A,B=  42  42
     PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
     EQUAL   T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
    
     ....... DONE WITH CC AMPLITUDE ITERATIONS .......
     STEP CPU TIME =   912.18 TOTAL CPU TIME =     1126.1 (   18.8 MIN)
     TOTAL WALL CLOCK TIME=     1128.3 SECONDS, CPU UTILIZATION IS  99.80%
    
     MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2  ) IS      4550256 WORDS.
    
                          SUMMARY OF RESULTS
    
          REFERENCE ENERGY:    -2127.0490927919
            MBPT(2) ENERGY:    -2127.6436436340   CORR.E=  -0.5945508421
            CCSD    ENERGY:    -2127.6920297279   CORR.E=  -0.6429369360
            CCSD[T] ENERGY:    -2127.7095833768   CORR.E=  -0.6604905849
            CCSD(T) ENERGY:    -2127.7090689995   CORR.E=  -0.6599762076
    
     THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
     COUPLED-CLUSTER ENERGY E(   CCSD(T)) =    -2127.7090689995
    
     ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
     STEP CPU TIME =    73.52 TOTAL CPU TIME =     1199.6 (   20.0 MIN)
     TOTAL WALL CLOCK TIME=     1201.9 SECONDS, CPU UTILIZATION IS  99.81%
    
         BASIS OPTIONS
         -------------
         GBASIS=G3L          IGAUSS=       0      POLAR=NONE    
         NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
         NPFUNC=       0      DIFFS=       F     BASNAM=        
    
     ------------------------------
     SWAPPING BASIS SET TO CBASG3L 
     ------------------------------
    
              ----------------------
              INTEGRAL INPUT OPTIONS
              ----------------------
     NOPK  =       1 NORDER=       0 SCHWRZ=       T
    
     ATOM      ATOMIC                      COORDINATES (BOHR)
               CHARGE         X                   Y                   Z
     SI         14.0     0.0000000000        0.0000000000        0.0000000000
     CL         17.0     2.2139987751       -2.2139987751       -2.2139987751
     CL         17.0    -2.2139987751        2.2139987751       -2.2139987751
     CL         17.0    -2.2139987751       -2.2139987751        2.2139987751
     CL         17.0     2.2139987751        2.2139987751        2.2139987751
    
         ATOMIC BASIS SET
         ----------------
     THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
     THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
    
     SHELL TYPE PRIMITIVE    EXPONENT          CONTRACTION COEFFICIENTS
    
     SI        
    
       1   S    1       69379.2300000      2.306366453353
       1   S    2       10354.9400000      4.339824415526
       1   S    3        2333.8796000      7.439811730312
       1   S    4         657.1429500     11.559806387596
       1   S    5         214.3011300     15.444506448750
       1   S    6          77.6291680     10.342710244480
    
       2   S    7          77.6291680      3.315570135408
       2   S    8          30.6308070      5.825401804527
       2   S    9          12.8012950      1.194376826046
    
       3   S   10           3.9268660      1.988129426996
    
       4   S   11           1.4523430      0.942892082826
    
       5   S   12           0.2562340      0.256677416530
    
       6   S   13           0.0942790      0.121261048129
    
       7   P   14         335.4831900     18.144966847243
       7   P   15          78.9003660     22.893021409125
       7   P   16          24.9881500     23.170634698198
       7   P   17           9.2197110     16.765523683921
    
       8   P   18           3.6211400      4.413711729549
       8   P   19           1.4513100      0.997129443157
    
       9   P   20           0.5049770      0.606777663483
    
      10   P   21           0.1863170      0.174484033169
    
      11   P   22           0.0654320      0.047171298553
    
      12   L   23           0.0331000      0.055307125534      0.020124499126
    
      13   D   24           1.8000000      4.604010867929
    
      14   D   25           0.4500000      0.406940913171
    
      15   D   26           0.1125000      0.035968834906
    
      16   F   27           0.6400000      0.539335976763
    
      17   F   28           0.1600000      0.023835507907
    
     CL        
    
      69   S  113      105819.0000000      3.104194814331
      69   S  114       15872.0000000      5.792273431707
      69   S  115        3619.6500000      9.860900013858
      69   S  116        1030.8000000     15.286355748774
      69   S  117         339.9080000     20.584924852021
      69   S  118         124.5380000     15.455504165623
    
      70   S  119         124.5380000      3.641224891648
      70   S  120          49.5135000      8.289666653675
      70   S  121          20.8056000      2.015737925865
    
      71   S  122           6.4648000      2.889524708827
    
      72   S  123           2.5254000      1.427768263876
    
      73   S  124           0.5378000      0.447585172250
    
      74   S  125           0.1935000      0.207931755047
    
      75   P  126         589.7800000     32.618290791150
      75   P  127         139.8500000     42.196719175798
      75   P  128          44.7950000     45.302885340941
      75   P  129          16.6120000     35.848459105145
    
      76   P  130           6.5995000      9.269094472177
      76   P  131           2.7141000      2.191529196126
    
      77   P  132           0.9528000      1.341813859886
    
      78   P  133           0.3580000      0.394724307235
    
      79   P  134           0.1250000      0.105944302031
    
      80   L  135           0.0483000      0.073429477901      0.032275575983
    
      81   D  136           3.0000000     11.255677781079
    
      82   D  137           0.7500000      0.994870760732
    
      83   D  138           0.1875000      0.087934982665
    
      84   F  139           1.4000000      3.138647405574
    
      85   F  140           0.3500000      0.138709929015
    
     TOTAL NUMBER OF BASIS SET SHELLS             =   85
     NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =  315
     NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
     THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
     NUMBER OF ELECTRONS                          =   82
     CHARGE OF MOLECULE                           =    0
     SPIN MULTIPLICITY                            =    1
     NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   41
     NUMBER OF OCCUPIED ORBITALS (BETA )          =   41
     TOTAL NUMBER OF ATOMS                        =    5
     THE NUCLEAR REPULSION ENERGY IS      525.1579398538
    
         --------------------------------
         THE POINT GROUP IS TD , ORDER=24
         --------------------------------
    
     -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
     AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
     SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS  270
    
         DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
     A1  =   29     A2  =    2     E   =   19     T1  =   20     T2  =   47
    
     ..... DONE SETTING UP THE RUN .....
     STEP CPU TIME =     0.05 TOTAL CPU TIME =     1199.6 (   20.0 MIN)
     TOTAL WALL CLOCK TIME=     1201.9 SECONDS, CPU UTILIZATION IS  99.81%
    
         --------------------------------------------------
         -----     G3(MP2) MP2/G3MP2LARGE
         --------------------------------------------------
    
              -----------------------
              MP2 CONTROL INFORMATION
              -----------------------
              NACORE =       25  NBCORE =       25
              LMOMP2 =        F  AOINTS = DUP     
              METHOD =        2  NWORD  =               0
              MP2PRP =        F  OSPT   = NONE    
              CUTOFF = 1.00E-09  CPHFBS = BASISAO 
              CODE   = IMS     
    
              NUMBER OF CORE -A-  ORBITALS =    25
              NUMBER OF CORE -B-  ORBITALS =    25
              NUMBER OF OCC. -A-  ORBITALS =    41
              NUMBER OF OCC. -B-  ORBITALS =    41
              NUMBER OF MOLECULAR ORBITALS =   315
              NUMBER OF   BASIS  FUNCTIONS =   315
    
    
     **** EFFICIENCY NOTE ****
     THE MP2 TRANSFORMATION CANNOT USE SYMMETRY WHEN THE GROUP IS NON-ABELIAN.
     YOU MAY BE ABLE TO SPEED UP THIS RUN BY USING AN ABELIAN SUBGROUP IN $DATA.
    
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =     1199.6 (   20.0 MIN)
     TOTAL WALL CLOCK TIME=     1201.9 SECONDS, CPU UTILIZATION IS  99.81%
    
              -------------
              GUESS OPTIONS
              -------------
              GUESS =HUCKEL            NORB  =       0          NORDER=       0
              MIX   =       F          PRTMO =       F          PUNMO =       F
              TOLZ  = 1.0E-08          TOLE  = 1.0E-05
              SYMDEN=       F          PURIFY=       F
    
     INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
     HUCKEL GUESS REQUIRES    722855 WORDS.
    
     STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
     NUMBER OF CARTESIAN ATOMIC ORBITALS=        315
     NUMBER OF SPHERICAL CONTAMINANTS DROPPED=    45
     NUMBER OF LINEARLY DEPENDENT MOS DROPPED=     0
     TOTAL NUMBER OF MOS IN VARIATION SPACE=     270
    
     SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
        41 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
        26=?A1     27=?T2     28=?T2     29=?T2     30=?A1     31=?T2     32=?T2 
        33=?T2     34=?E      35=?E      36=?T1     37=?T1     38=?T1     39=?T2 
        40=?T2     41=?T2     42=?A1     43=?T2     44=?T2     45=?T2     46=A1  
        47=A1      48=A1      49=A1      50=A1      51=A1  
     ...... END OF INITIAL ORBITAL SELECTION ......
     STEP CPU TIME =     2.22 TOTAL CPU TIME =     1201.9 (   20.0 MIN)
     TOTAL WALL CLOCK TIME=     1204.2 SECONDS, CPU UTILIZATION IS  99.81%
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =     1201.9 (   20.0 MIN)
     TOTAL WALL CLOCK TIME=     1204.2 SECONDS, CPU UTILIZATION IS  99.81%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       525.1579398538
         MAXIT =   30     NPUNCH=    1
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    761060 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:     47338 INTEGRALS, T=        0.05
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
       1  0  0    -2125.1899821580 -2125.1899821580   0.265434319   2.959155825       75443803     162196
              * * *   INITIATING DIIS PROCEDURE   * * *
       2  1  0    -2127.0817358762    -1.8917537183   0.227449602   0.125050957       76324634     163260
       3  2  0    -2127.1638394586    -0.0821035824   0.108578952   0.089389340       75993014     169112
       4  3  0    -2127.2176890332    -0.0538495746   0.005150991   0.009026144       75564157     173727
       5  4  0    -2127.2185175821    -0.0008285488   0.001856926   0.001404186       74173317     186549
       6  5  0    -2127.2185667778    -0.0000491957   0.000372466   0.000599635       73277908     194490
       7  6  0    -2127.2185708780    -0.0000041002   0.000074301   0.000149956       71973772     203738
       8  7  0    -2127.2185712513    -0.0000003734   0.000027715   0.000015048       70461101     213312
       9  8  0    -2127.2185712596    -0.0000000083   0.000009476   0.000003904       66582782     234157
      10  9  0    -2127.2185712596     0.0000000000   0.000001462   0.000000707       63424655     250564
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=      54.5 SECONDS (       5.4 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       5.8, LAST ITERATION=       4.6
         TIME TO SOLVE SCF EQUATIONS=       2.2 SECONDS (       0.2 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.2185712596 AFTER  10 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8662  -104.8662  -104.8662  -104.8662   -68.9434
                         T2         T2         T2         A1         A1  
        1  SI 1  S   -0.000000   0.000000   0.000000   0.000000   0.417803
        2  SI 1  S   -0.000000   0.000000   0.000000  -0.000002   0.647460
        3  SI 1  S   -0.000000   0.000000   0.000000   0.000011   0.010592
        4  SI 1  S   -0.000000   0.000000   0.000000  -0.000023  -0.001740
        5  SI 1  S   -0.000000   0.000000   0.000000  -0.000207   0.001732
        6  SI 1  S   -0.000000   0.000000   0.000000   0.001778  -0.000742
        7  SI 1  X    0.000000   0.000000   0.000000  -0.000000   0.000000
        8  SI 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
        9  SI 1  Z   -0.000000   0.000000  -0.000000  -0.000000   0.000000
       10  SI 1  X    0.000000   0.000000   0.000000  -0.000000   0.000000
       11  SI 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
       12  SI 1  Z   -0.000000   0.000000  -0.000000  -0.000000   0.000000
       13  SI 1  X   -0.000025   0.000000   0.000000  -0.000000   0.000000
       14  SI 1  Y   -0.000000   0.000025   0.000000  -0.000000   0.000000
       15  SI 1  Z   -0.000000   0.000000   0.000025  -0.000000   0.000000
       16  SI 1  X    0.000339   0.000000   0.000000  -0.000000   0.000000
       17  SI 1  Y   -0.000000  -0.000339   0.000000  -0.000000   0.000000
       18  SI 1  Z   -0.000000   0.000000  -0.000339  -0.000000   0.000000
       19  SI 1  X    0.000379   0.000000   0.000000  -0.000000   0.000000
       20  SI 1  Y   -0.000000  -0.000379   0.000000  -0.000000   0.000000
       21  SI 1  Z   -0.000000   0.000000  -0.000379  -0.000000   0.000000
       22  SI 1  S   -0.000000   0.000000   0.000000   0.000873   0.000196
       23  SI 1  X    0.000097   0.000000   0.000000  -0.000000   0.000000
       24  SI 1  Y   -0.000000  -0.000097   0.000000  -0.000000   0.000000
       25  SI 1  Z   -0.000000   0.000000  -0.000097  -0.000000   0.000000
       26  SI 1 XX   -0.000000   0.000000   0.000000  -0.000000   0.000000
       27  SI 1 YY   -0.000000   0.000000   0.000000  -0.000000   0.000000
       28  SI 1 ZZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
       29  SI 1 XY   -0.000000   0.000000   0.000006  -0.000000   0.000000
       30  SI 1 XZ   -0.000000   0.000006   0.000000  -0.000000   0.000000
       31  SI 1 YZ   -0.000006   0.000000   0.000000  -0.000000   0.000000
       32  SI 1 XX   -0.000000   0.000000   0.000000  -0.000000   0.000000
       33  SI 1 YY   -0.000000   0.000000   0.000000  -0.000000   0.000000
       34  SI 1 ZZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
       35  SI 1 XY   -0.000000   0.000000  -0.000052  -0.000000   0.000000
       36  SI 1 XZ   -0.000000  -0.000052   0.000000  -0.000000   0.000000
       37  SI 1 YZ    0.000052   0.000000   0.000000  -0.000000   0.000000
       38  SI 1 XX   -0.000000   0.000000   0.000000  -0.000000   0.000000
       39  SI 1 YY   -0.000000   0.000000   0.000000  -0.000000   0.000000
       40  SI 1 ZZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
       41  SI 1 XY   -0.000000   0.000000  -0.000157  -0.000000   0.000000
       42  SI 1 XZ   -0.000000  -0.000157   0.000000  -0.000000   0.000000
       43  SI 1 YZ    0.000157   0.000000   0.000000  -0.000000   0.000000
       44  SI 1 XXX  -0.000006   0.000000   0.000000  -0.000000   0.000000
       45  SI 1 YYY  -0.000000   0.000006   0.000000  -0.000000   0.000000
       46  SI 1 ZZZ  -0.000000   0.000000   0.000006  -0.000000   0.000000
       47  SI 1 XXY  -0.000000  -0.000004   0.000000  -0.000000   0.000000
       48  SI 1 XXZ  -0.000000   0.000000  -0.000004  -0.000000   0.000000
       49  SI 1 YYX   0.000004   0.000000   0.000000  -0.000000   0.000000
       50  SI 1 YYZ  -0.000000   0.000000  -0.000004  -0.000000   0.000000
       51  SI 1 ZZX   0.000004   0.000000   0.000000  -0.000000   0.000000
       52  SI 1 ZZY  -0.000000  -0.000004   0.000000  -0.000000   0.000000
       53  SI 1 XYZ  -0.000000   0.000000   0.000000   0.000011   0.000087
       54  SI 1 XXX   0.000015   0.000000   0.000000  -0.000000   0.000000
       55  SI 1 YYY  -0.000000  -0.000015   0.000000  -0.000000   0.000000
       56  SI 1 ZZZ  -0.000000   0.000000  -0.000015  -0.000000   0.000000
       57  SI 1 XXY  -0.000000   0.000010   0.000000  -0.000000   0.000000
       58  SI 1 XXZ  -0.000000   0.000000   0.000010  -0.000000   0.000000
       59  SI 1 YYX  -0.000010   0.000000   0.000000  -0.000000   0.000000
       60  SI 1 YYZ  -0.000000   0.000000   0.000010  -0.000000   0.000000
       61  SI 1 ZZX  -0.000010   0.000000   0.000000  -0.000000   0.000000
       62  SI 1 ZZY  -0.000000   0.000010   0.000000  -0.000000   0.000000
       63  SI 1 XYZ  -0.000000   0.000000   0.000000   0.000127  -0.000229
       64  CL 2  S    0.204807   0.204807   0.204807   0.204808   0.000000
       65  CL 2  S    0.328219   0.328219   0.328219   0.328218  -0.000002
       66  CL 2  S    0.006309   0.006309   0.006309   0.006313   0.000010
       67  CL 2  S   -0.000715  -0.000715  -0.000715  -0.000725  -0.000023
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      297  CL 5 YYY   0.000001  -0.000001  -0.000001   0.000001   0.000004
      298  CL 5 ZZZ   0.000001  -0.000001  -0.000001   0.000001   0.000004
      299  CL 5 XXY   0.000000   0.000000   0.000002  -0.000000  -0.000002
      300  CL 5 XXZ   0.000000   0.000002   0.000000  -0.000000  -0.000002
      301  CL 5 YYX  -0.000000  -0.000000   0.000002  -0.000000  -0.000002
      302  CL 5 YYZ  -0.000002  -0.000000   0.000000  -0.000000  -0.000002
      303  CL 5 ZZX  -0.000000   0.000002  -0.000000  -0.000000  -0.000002
      304  CL 5 ZZY  -0.000002   0.000000  -0.000000  -0.000000  -0.000002
      305  CL 5 XYZ  -0.000002   0.000002   0.000002  -0.000001  -0.000012
      306  CL 5 XXX  -0.000007   0.000009   0.000009  -0.000006  -0.000036
      307  CL 5 YYY  -0.000009   0.000007   0.000009  -0.000006  -0.000036
      308  CL 5 ZZZ  -0.000009   0.000009   0.000007  -0.000006  -0.000036
      309  CL 5 XXY   0.000000  -0.000005  -0.000012   0.000004   0.000024
      310  CL 5 XXZ   0.000000  -0.000012  -0.000005   0.000004   0.000024
      311  CL 5 YYX   0.000005  -0.000000  -0.000012   0.000004   0.000024
      312  CL 5 YYZ   0.000012  -0.000000  -0.000005   0.000004   0.000024
      313  CL 5 ZZX   0.000005  -0.000012  -0.000000   0.000004   0.000024
      314  CL 5 ZZY   0.000012  -0.000005  -0.000000   0.000004   0.000024
      315  CL 5 XYZ   0.000016  -0.000016  -0.000016   0.000009   0.000093
    
                          6          7          8          9         10
                      -10.5922   -10.5922   -10.5922   -10.5922    -8.0596
                         T2         T2         T2         A1         T2  
            xxxxxxxxxxxxxxxxx
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =    58.53 TOTAL CPU TIME =     1260.4 (   21.0 MIN)
     TOTAL WALL CLOCK TIME=     1262.7 SECONDS, CPU UTILIZATION IS  99.82%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3988.8853995194
                    TWO ELECTRON ENERGY =    1336.5088884060
               NUCLEAR REPULSION ENERGY =     525.1579398538
                                          ------------------
                           TOTAL ENERGY =   -2127.2185712596
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1336.5088884060
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6115.8387334955
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     525.1579398538
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4254.1719052357
                   TOTAL KINETIC ENERGY =    2126.9533339761
                     VIRIAL RATIO (V/T) =       2.0001247029
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000030   0.000030   0.000030   0.000082   2.000076
        2             0.499992   0.499992   0.499992   0.499979  -0.000019
        3             0.499992   0.499992   0.499992   0.499979  -0.000019
        4             0.499992   0.499992   0.499992   0.499979  -0.000019
        5             0.499992   0.499992   0.499992   0.499979  -0.000019
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.008077   0.008077   0.008077   0.021979   0.000704
        2             0.497981   0.497981   0.497981   0.494505   0.499824
        3             0.497981   0.497981   0.497981   0.494505   0.499824
        4             0.497981   0.497981   0.497981   0.494505   0.499824
        5             0.497981   0.497981   0.497981   0.494505   0.499824
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000704   0.000704   0.001303   0.000301   0.000301
        2             0.499824   0.499824   0.499674   0.499925   0.499925
        3             0.499824   0.499824   0.499674   0.499925   0.499925
        4             0.499824   0.499824   0.499674   0.499925   0.499925
        5             0.499824   0.499824   0.499674   0.499925   0.499925
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000301   0.000185   0.000185   0.000185   0.000154
        2             0.499925   0.499954   0.499954   0.499954   0.499961
        3             0.499925   0.499954   0.499954   0.499954   0.499961
        4             0.499925   0.499954   0.499954   0.499954   0.499961
        5             0.499925   0.499954   0.499954   0.499954   0.499961
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000154   2.000342   1.999102   1.999102   1.999102
        2             0.499961  -0.000086   0.000224   0.000224   0.000224
        3             0.499961  -0.000086   0.000224   0.000224   0.000224
        4             0.499961  -0.000086   0.000224   0.000224   0.000224
        5             0.499961  -0.000086   0.000224   0.000224   0.000224
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.245690   0.082269   0.082269   0.082269   0.503960
        2             0.561422   0.479433   0.479433   0.479433   0.374010
        3             0.561422   0.479433   0.479433   0.479433   0.374010
        4             0.561422   0.479433   0.479433   0.479433   0.374010
        5             0.561422   0.479433   0.479433   0.479433   0.374010
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.337100   0.337100   0.337100  -0.011839  -0.011839
        2             0.415725   0.415725   0.415725   0.502960   0.502960
        3             0.415725   0.415725   0.415725   0.502960   0.502960
        4             0.415725   0.415725   0.415725   0.502960   0.502960
        5             0.415725   0.415725   0.415725   0.502960   0.502960
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.099600   0.099600   0.099600   0.026120   0.026120
        2             0.475100   0.475100   0.475100   0.493470   0.493470
        3             0.475100   0.475100   0.475100   0.493470   0.493470
        4             0.475100   0.475100   0.475100   0.493470   0.493470
        5             0.475100   0.475100   0.475100   0.493470   0.493470
    
                         41
    
                      2.000000
    
        1             0.026120
        2             0.493470
        3             0.493470
        4             0.493470
        5             0.493470
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      0.78760     0.90409
                  2  SI 1  S      1.18294     1.07338
                  3  SI 1  S      0.96300     0.92108
                  4  SI 1  S      1.02347     0.71755
                  5  SI 1  S      0.72092     0.16861
                  6  SI 1  S     -0.17894     0.12243
                  7  SI 1  X      0.65052     0.71766
                  8  SI 1  Y      0.65052     0.71766
                  9  SI 1  Z      0.65052     0.71766
                 10  SI 1  X      1.31598     1.16529
                 11  SI 1  Y      1.31598     1.16529
                 12  SI 1  Z      1.31598     1.16529
                 13  SI 1  X      0.16871     0.16818
                 14  SI 1  Y      0.16871     0.16818
                 15  SI 1  Z      0.16871     0.16818
                 16  SI 1  X      0.27889     0.16360
                 17  SI 1  Y      0.27889     0.16360
                 18  SI 1  Z      0.27889     0.16360
                 19  SI 1  X     -0.06915     0.08815
                 20  SI 1  Y     -0.06915     0.08815
                 21  SI 1  Z     -0.06915     0.08815
                 22  SI 1  S     -0.21316     0.04993
                 23  SI 1  X      0.04140     0.04054
                 24  SI 1  Y      0.04140     0.04054
                 25  SI 1  Z      0.04140     0.04054
                 26  SI 1 XX      0.00118     0.10768
                 27  SI 1 YY      0.00118     0.10768
                 28  SI 1 ZZ      0.00318     0.10768
                 29  SI 1 XY      0.00318     0.00317
                 30  SI 1 XZ      0.00318     0.00317
                 31  SI 1 YZ      0.00000     0.00317
                 32  SI 1 XX      0.03507     0.11009
                 33  SI 1 YY      0.03507     0.11009
                 34  SI 1 ZZ      0.07104     0.11009
                 35  SI 1 XY      0.07104     0.08372
                 36  SI 1 XZ      0.07104     0.08372
                 37  SI 1 YZ      0.00000     0.08372
                 38  SI 1 XX     -0.04793     0.12064
                 39  SI 1 YY     -0.04793     0.12064
                 40  SI 1 ZZ      0.05309     0.12064
                 41  SI 1 XY      0.05309     0.20793
                 42  SI 1 XZ      0.05309     0.20793
                 43  SI 1 YZ      0.00000     0.20793
                 44  SI 1 XXX     0.00345     0.06828
                 45  SI 1 YYY     0.00417     0.06828
                 46  SI 1 ZZZ     0.00374     0.06828
                 47  SI 1 XXY     0.00301     0.05258
                 48  SI 1 XXZ     0.00374     0.05258
                 49  SI 1 YYX     0.00537     0.05258
                 50  SI 1 YYZ     0.00345     0.05258
                 51  SI 1 ZZX     0.00000     0.05258
                 52  SI 1 ZZY     0.00000     0.05258
                 53  SI 1 XYZ     0.00000     0.00845
                 54  SI 1 XXX     0.01487     0.09220
                 55  SI 1 YYY     0.02213     0.09220
                 56  SI 1 ZZZ     0.01777     0.09220
                 57  SI 1 XXY     0.01050     0.14136
                 58  SI 1 XXZ     0.01777     0.14136
                 59  SI 1 YYX    -0.00915     0.14136
                 60  SI 1 YYZ     0.01487     0.14136
                 61  SI 1 ZZX     0.00000     0.14136
                 62  SI 1 ZZY     0.00000     0.14136
                 63  SI 1 XYZ     0.00000     0.12691
                 64  CL 2  S      0.77306     0.89804
                 65  CL 2  S      1.19282     1.07829
                 66  CL 2  S      0.94205     0.93481
                 67  CL 2  S      1.04349     0.74861
                 68  CL 2  S      0.98345     0.34707
                 69  CL 2  S      1.00722     0.31268
                 70  CL 2  X      0.61613     0.70222
                 71  CL 2  Y      0.61613     0.70222
                 72  CL 2  Z      0.61613     0.70222
                 73  CL 2  X      1.35391     1.20049
                 74  CL 2  Y      1.35391     1.20049
                 75  CL 2  Z      1.35391     1.20049
                 76  CL 2  X      0.41708     0.29555
                 77  CL 2  Y      0.41708     0.29555
                 78  CL 2  Z      0.41708     0.29555
                 79  CL 2  X      0.92938     0.42377
                 80  CL 2  Y      0.92938     0.42377
                 81  CL 2  Z      0.92938     0.42377
                 82  CL 2  X      0.48501     0.22031
                 83  CL 2  Y      0.48501     0.22031
                 84  CL 2  Z      0.48501     0.22031
                 85  CL 2  S      0.12163     0.06467
                 86  CL 2  X     -0.00587     0.05448
                 87  CL 2  Y     -0.00587     0.05448
                 88  CL 2  Z     -0.00587     0.05448
                 89  CL 2 XX      0.00009     0.12274
                 90  CL 2 YY      0.00009     0.12274
                 91  CL 2 ZZ      0.00029     0.12274
                 92  CL 2 XY      0.00029     0.00034
                 93  CL 2 XZ      0.00029     0.00034
                 94  CL 2 YZ      0.00000     0.00034
                 95  CL 2 XX      0.00142     0.22733
                 96  CL 2 YY      0.00142     0.22733
                 97  CL 2 ZZ      0.00461     0.22733
                 98  CL 2 XY      0.00461     0.00408
                 99  CL 2 XZ      0.00461     0.00408
                100  CL 2 YZ      0.00000     0.00408
                101  CL 2 XX      0.00764     0.04508
                102  CL 2 YY      0.00764     0.04508
                103  CL 2 ZZ      0.00970     0.04508
                104  CL 2 XY      0.00970     0.01579
                105  CL 2 XZ      0.00970     0.01579
                106  CL 2 YZ      0.00000     0.01579
                107  CL 2 XXX     0.00003     0.20866
                108  CL 2 YYY     0.00003     0.20866
                109  CL 2 ZZZ     0.00003     0.20866
                110  CL 2 XXY     0.00004     0.09007
                111  CL 2 XXZ     0.00003     0.09007
                112  CL 2 YYX     0.00013     0.09007
                113  CL 2 YYZ     0.00003     0.09007
                114  CL 2 ZZX     0.00000     0.09007
                115  CL 2 ZZY     0.00000     0.09007
                116  CL 2 XYZ     0.00000     0.00012
                117  CL 2 XXX     0.00085     0.23700
                118  CL 2 YYY     0.00122     0.23700
                119  CL 2 ZZZ     0.00099     0.23700
                120  CL 2 XXY     0.00063     0.10510
                121  CL 2 XXZ     0.00099     0.10510
                122  CL 2 YYX     0.00156     0.10510
                123  CL 2 YYZ     0.00085     0.10510
                124  CL 2 ZZX     0.00000     0.10510
                125  CL 2 ZZY     0.00000     0.10510
                126  CL 2 XYZ     0.00000     0.00432
                127  CL 3  S      0.77306     0.89804
                128  CL 3  S      1.19282     1.07829
                129  CL 3  S      0.94205     0.93481
                130  CL 3  S      1.04349     0.74861
                131  CL 3  S      0.98345     0.34707
                132  CL 3  S      1.00722     0.31268
                133  CL 3  X      0.61613     0.70222
                134  CL 3  Y      0.61613     0.70222
                135  CL 3  Z      0.61613     0.70222
                136  CL 3  X      1.35391     1.20049
                137  CL 3  Y      1.35391     1.20049
                138  CL 3  Z      1.35391     1.20049
                139  CL 3  X      0.41708     0.29555
                140  CL 3  Y      0.41708     0.29555
                141  CL 3  Z      0.41708     0.29555
                142  CL 3  X      0.92938     0.42377
                143  CL 3  Y      0.92938     0.42377
                144  CL 3  Z      0.92938     0.42377
                145  CL 3  X      0.48501     0.22031
                146  CL 3  Y      0.48501     0.22031
                147  CL 3  Z      0.48501     0.22031
                148  CL 3  S      0.12163     0.06467
                149  CL 3  X     -0.00587     0.05448
                150  CL 3  Y     -0.00587     0.05448
                151  CL 3  Z     -0.00587     0.05448
                152  CL 3 XX      0.00009     0.12274
                153  CL 3 YY      0.00009     0.12274
                154  CL 3 ZZ      0.00029     0.12274
                155  CL 3 XY      0.00029     0.00034
                156  CL 3 XZ      0.00029     0.00034
                157  CL 3 YZ      0.00000     0.00034
                158  CL 3 XX      0.00142     0.22733
                159  CL 3 YY      0.00142     0.22733
                160  CL 3 ZZ      0.00461     0.22733
                161  CL 3 XY      0.00461     0.00408
                162  CL 3 XZ      0.00461     0.00408
                163  CL 3 YZ      0.00000     0.00408
                164  CL 3 XX      0.00764     0.04508
                165  CL 3 YY      0.00764     0.04508
                166  CL 3 ZZ      0.00970     0.04508
                167  CL 3 XY      0.00970     0.01579
                168  CL 3 XZ      0.00970     0.01579
                169  CL 3 YZ      0.00000     0.01579
                170  CL 3 XXX     0.00003     0.20866
                171  CL 3 YYY     0.00003     0.20866
                172  CL 3 ZZZ     0.00003     0.20866
                173  CL 3 XXY     0.00004     0.09007
                174  CL 3 XXZ     0.00003     0.09007
                175  CL 3 YYX     0.00013     0.09007
                176  CL 3 YYZ     0.00003     0.09007
                177  CL 3 ZZX     0.00000     0.09007
                178  CL 3 ZZY     0.00000     0.09007
                179  CL 3 XYZ     0.00000     0.00012
                180  CL 3 XXX     0.00085     0.23700
                181  CL 3 YYY     0.00122     0.23700
                182  CL 3 ZZZ     0.00099     0.23700
                183  CL 3 XXY     0.00063     0.10510
                184  CL 3 XXZ     0.00099     0.10510
                185  CL 3 YYX     0.00156     0.10510
                186  CL 3 YYZ     0.00085     0.10510
                187  CL 3 ZZX     0.00000     0.10510
                188  CL 3 ZZY     0.00000     0.10510
                189  CL 3 XYZ     0.00000     0.00432
                190  CL 4  S      0.77306     0.89804
                191  CL 4  S      1.19282     1.07829
                192  CL 4  S      0.94205     0.93481
                193  CL 4  S      1.04349     0.74861
                194  CL 4  S      0.98345     0.34707
                195  CL 4  S      1.00722     0.31268
                196  CL 4  X      0.61613     0.70222
                197  CL 4  Y      0.61613     0.70222
                198  CL 4  Z      0.61613     0.70222
                199  CL 4  X      1.35391     1.20049
                200  CL 4  Y      1.35391     1.20049
                201  CL 4  Z      1.35391     1.20049
                202  CL 4  X      0.41708     0.29555
                203  CL 4  Y      0.41708     0.29555
                204  CL 4  Z      0.41708     0.29555
                205  CL 4  X      0.92938     0.42377
                206  CL 4  Y      0.92938     0.42377
                207  CL 4  Z      0.92938     0.42377
                208  CL 4  X      0.48501     0.22031
                209  CL 4  Y      0.48501     0.22031
                210  CL 4  Z      0.48501     0.22031
                211  CL 4  S      0.12163     0.06467
                212  CL 4  X     -0.00587     0.05448
                213  CL 4  Y     -0.00587     0.05448
                214  CL 4  Z     -0.00587     0.05448
                215  CL 4 XX      0.00009     0.12274
                216  CL 4 YY      0.00009     0.12274
                217  CL 4 ZZ      0.00029     0.12274
                218  CL 4 XY      0.00029     0.00034
                219  CL 4 XZ      0.00029     0.00034
                220  CL 4 YZ      0.00000     0.00034
                221  CL 4 XX      0.00142     0.22733
                222  CL 4 YY      0.00142     0.22733
                223  CL 4 ZZ      0.00461     0.22733
                224  CL 4 XY      0.00461     0.00408
                225  CL 4 XZ      0.00461     0.00408
                226  CL 4 YZ      0.00000     0.00408
                227  CL 4 XX      0.00764     0.04508
                228  CL 4 YY      0.00764     0.04508
                229  CL 4 ZZ      0.00970     0.04508
                230  CL 4 XY      0.00970     0.01579
                231  CL 4 XZ      0.00970     0.01579
                232  CL 4 YZ      0.00000     0.01579
                233  CL 4 XXX     0.00003     0.20866
                234  CL 4 YYY     0.00003     0.20866
                235  CL 4 ZZZ     0.00003     0.20866
                236  CL 4 XXY     0.00004     0.09007
                237  CL 4 XXZ     0.00003     0.09007
                238  CL 4 YYX     0.00013     0.09007
                239  CL 4 YYZ     0.00003     0.09007
                240  CL 4 ZZX     0.00000     0.09007
                241  CL 4 ZZY     0.00000     0.09007
                242  CL 4 XYZ     0.00000     0.00012
                243  CL 4 XXX     0.00085     0.23700
                244  CL 4 YYY     0.00122     0.23700
                245  CL 4 ZZZ     0.00099     0.23700
                246  CL 4 XXY     0.00063     0.10510
                247  CL 4 XXZ     0.00099     0.10510
                248  CL 4 YYX     0.00156     0.10510
                249  CL 4 YYZ     0.00085     0.10510
                250  CL 4 ZZX     0.00000     0.10510
                251  CL 4 ZZY     0.00000     0.10510
                252  CL 4 XYZ     0.00000     0.00432
                253  CL 5  S      0.77306     0.89804
                254  CL 5  S      1.19282     1.07829
                255  CL 5  S      0.94205     0.93481
                256  CL 5  S      1.04349     0.74861
                257  CL 5  S      0.98345     0.34707
                258  CL 5  S      1.00722     0.31268
                259  CL 5  X      0.61613     0.70222
                260  CL 5  Y      0.61613     0.70222
                261  CL 5  Z      0.61613     0.70222
                262  CL 5  X      1.35391     1.20049
                263  CL 5  Y      1.35391     1.20049
                264  CL 5  Z      1.35391     1.20049
                265  CL 5  X      0.41708     0.29555
                266  CL 5  Y      0.41708     0.29555
                267  CL 5  Z      0.41708     0.29555
                268  CL 5  X      0.92938     0.42377
                269  CL 5  Y      0.92938     0.42377
                270  CL 5  Z      0.92938     0.42377
                271  CL 5  X      0.48501     0.22031
                272  CL 5  Y      0.48501     0.22031
                273  CL 5  Z      0.48501     0.22031
                274  CL 5  S      0.12163     0.06467
                275  CL 5  X     -0.00587     0.05448
                276  CL 5  Y     -0.00587     0.05448
                277  CL 5  Z     -0.00587     0.05448
                278  CL 5 XX      0.00009     0.12274
                279  CL 5 YY      0.00009     0.12274
                280  CL 5 ZZ      0.00029     0.12274
                281  CL 5 XY      0.00029     0.00034
                282  CL 5 XZ      0.00029     0.00034
                283  CL 5 YZ      0.00000     0.00034
                284  CL 5 XX      0.00142     0.22733
                285  CL 5 YY      0.00142     0.22733
                286  CL 5 ZZ      0.00461     0.22733
                287  CL 5 XY      0.00461     0.00408
                288  CL 5 XZ      0.00461     0.00408
                289  CL 5 YZ      0.00000     0.00408
                290  CL 5 XX      0.00764     0.04508
                291  CL 5 YY      0.00764     0.04508
                292  CL 5 ZZ      0.00970     0.04508
                293  CL 5 XY      0.00970     0.01579
                294  CL 5 XZ      0.00970     0.01579
                295  CL 5 YZ      0.00000     0.01579
                296  CL 5 XXX     0.00003     0.20866
                297  CL 5 YYY     0.00003     0.20866
                298  CL 5 ZZZ     0.00003     0.20866
                299  CL 5 XXY     0.00004     0.09007
                300  CL 5 XXZ     0.00003     0.09007
                301  CL 5 YYX     0.00013     0.09007
                302  CL 5 YYZ     0.00003     0.09007
                303  CL 5 ZZX     0.00000     0.09007
                304  CL 5 ZZY     0.00000     0.09007
                305  CL 5 XYZ     0.00000     0.00012
                306  CL 5 XXX     0.00085     0.23700
                307  CL 5 YYY     0.00122     0.23700
                308  CL 5 ZZZ     0.00099     0.23700
                309  CL 5 XXY     0.00063     0.10510
                310  CL 5 XXZ     0.00099     0.10510
                311  CL 5 YYX     0.00156     0.10510
                312  CL 5 YYZ     0.00085     0.10510
                313  CL 5 ZZX     0.00000     0.10510
                314  CL 5 ZZY     0.00000     0.10510
                315  CL 5 XYZ     0.00000     0.00432
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.2979737
        2    0.1552943  17.3670495
        3    0.1552943  -0.0007105  17.3670495
        4    0.1552943  -0.0007105  -0.0007105  17.3670495
        5    0.1552943  -0.0007105  -0.0007105  -0.0007105  17.3670495
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           11.919151    2.080849        14.667459   -0.667459
        2 CL           17.520212   -0.520212        16.833135    0.166865
        3 CL           17.520212   -0.520212        16.833135    0.166865
        4 CL           17.520212   -0.520212        16.833135    0.166865
        5 CL           17.520212   -0.520212        16.833135    0.166865
    
              MULLIKEN SPHERICAL HARMONIC POPULATIONS
           ATOM           S       P       D      F      G      H      I    TOTAL
        1 SI            4.29    7.16    0.36   0.12   0.00   0.00   0.00   11.92
        2 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
        3 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
        4 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
        5 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
    
              -------------------------------
              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  2.029  0.693        1   3  2.029  0.693        1   4  2.029  0.693
        1   5  2.029  0.693        2   3  3.314  0.062        2   4  3.314  0.062
        2   5  3.314  0.062        3   4  3.314  0.062        3   5  3.314  0.062
        4   5  3.314  0.062
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                2.772       2.772      -0.000
        2 CL                0.879       0.879      -0.000
        3 CL                0.879       0.879      -0.000
        4 CL                0.879       0.879      -0.000
        5 CL                0.879       0.879      -0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000       -0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
        -0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.56 TOTAL CPU TIME =     1261.0 (   21.0 MIN)
     TOTAL WALL CLOCK TIME=     1263.3 SECONDS, CPU UTILIZATION IS  99.82%
    
     --------------------------   -----------------------------
     RHF-MP2 ENERGY CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     --------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF CORRELATED OCCUPIED ORBITALS =   16
     NUMBER OF VIRTUAL ORBITALS             =  229
     NUMBER OF BASIS FUNCTIONS              =  315
     NUMBER OF BASIS SHELLS                 =   85
     AO-TRANSFORMED INTEGRAL THRESHOLD      = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 1.98E-12
     TOTAL DISK REQUIRED (ALL PROCESSORS)=             78 MBYTES
                      DISK SPACE PER CORE=             78 MBYTES, USING P=    1
     MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES=     1413379
     MEMORY REQUIRED FOR    4TH INDEX TRANSF. AND MP2 ENERGY=    10185098
     BEGINNING MP2 INTEGRAL TRANSFORMATION...
     BEGINNING    1ST SHELL LOOP...
     BEGINNING   26TH SHELL LOOP...
     BEGINNING   51ST SHELL LOOP...
     BEGINNING   76TH SHELL LOOP...
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.2185712596
                   E(1)=         0.0
                   E(2)=        -0.8681126136
                 E(MP2)=     -2128.0866838732
     SPIN-COMPONENT-SCALED MP2 RESULTS ARE
                  E(2S)=        -0.6435616223
                  E(2T)=        -0.2245509913
                 E(2ST)=        -0.8471242772 = 6/5 * E(2S) + 1/3 * E(2T)
                SCS-MP2=     -2128.0656955368
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =   299.69 TOTAL CPU TIME =     1560.6 (   26.0 MIN)
     TOTAL WALL CLOCK TIME=     1563.1 SECONDS, CPU UTILIZATION IS  99.84%
     STEP CPU TIME =     0.00 TOTAL CPU TIME =     1560.6 (   26.0 MIN)
     TOTAL WALL CLOCK TIME=     1563.1 SECONDS, CPU UTILIZATION IS  99.84%
    
        ----------------------------------------------------------------
            DETAILS OF G3(MP2) CALCULATIONS
        ----------------------------------------------------------------
        E(G3(MP2))@0K   = E(CCSD(T))   + DE(BASIS)   + ZPE(SCALED) + HLC
        E(G3(MP2))@298K = E(G3(MP2))@0K + (E(THERMAL) - ZPE)
        H(G3(MP2))      = E(G3(MP2))@298K + KT
        G(G3(MP2))      = H(G3(MP2)) - TDS
    
            E(CCSD(T))      = CCSD(T)/6-31G(D)//MP2/6-31G(D) FROZEN CORE
            DE(BASIS)       = E(MP2/G3MP2LARGE) - E(MP2/6-31G(D)) FROZEN CORE
            GEOMETRY MP2/6-31G(D) CORE CORRELATION INCLUDED
            ZPE AND OTHER THERMAL CALCULATIONS AT HF/6-31G(D)
            HLCS USED ARE:  A = 0.009170     B = 0.004455 HARTREE
    
    
        ----------------------------------------------------------------
                       SUMMARY OF G3(MP2) CALCULATIONS
        ----------------------------------------------------------------
        MP2/6-31G(D)    = -2127.643644   CCSD(T)/6-31G(D) = -2127.709069
        MP2/G3MP2LARGE  = -2128.086684   BASIS CONTRIBUT  =    -0.443040
        ZPE(HF/6-31G(D))=     0.006947   ZPE SCALE FACTOR =     0.892900
        HLC             =    -0.146720   FREE ENERGY      =    -0.022173
        THERMAL ENERGY  =     0.014067   THERMAL ENTHALPY =     0.015011
        ----------------------------------------------------------------
        E(G3(MP2)) @ 0K = -2128.291883   E(G3(MP2)) @298K = -2128.285596
        H(G3(MP2))      = -2128.284651   G(G3(MP2))       = -2128.321836
        ----------------------------------------------------------------
    
        ----------------------------------------------------------------
              HEAT OF FORMATION   (0K):    -159.70 KCAL/MOL
              HEAT OF FORMATION (298K):    -159.94 KCAL/MOL
        ----------------------------------------------------------------
              HEATS OF FORMATIONS BASED ON NIST DATABASE FROM 
              COMPUTATIONAL CHEMISTRY COMPARISON AND BENCHMARK DATABASE
        ----------------------------------------------------------------
    
     STEP CPU TIME =     0.00 TOTAL CPU TIME =     1560.6 (   26.0 MIN)
     TOTAL WALL CLOCK TIME=     1563.1 SECONDS, CPU UTILIZATION IS  99.84%
        15352950  WORDS OF DYNAMIC MEMORY USED
     EXECUTION OF GAMESS TERMINATED NORMALLY Mon May  9 15:25:02 2011
     DDI: 263224 bytes (0.3 MB / 0 MWords) used by master data server.
    
     ----------------------------------------
     CPU timing information for all processes
     ========================================
     0: 1544.503 + 16.317 = 1560.820
     1: 0.00 + 0.15 = 0.15
     ----------------------------------------
     ddikick.x: exited gracefully.
    ----- accounting info -----
    

    gamess.64 output

    -------------------------------------------------------------------------
    
      .g8"""bgd       db      `7MMM.     ,MMF'`7MM"""YMM   .M"""bgd  .M"""bgd
    .dP'     `M      ;MM:       MMMb    dPMM    MM    `7  ,MI    "Y ,MI    "Y
    dM'       `     ,V^MML      M YM   ,M MM    MM   d    `MMb.     `MMb.
    MM             ,M  `MM      M  Mb  M' MM    MMmmMM      `YMMNq.   `YMMNq.
    MM.    `7MMF'  A     MA     M  YM.P'  MM    MM   Y  , .     `MM .     `MM
    `Mb.     MM   A'     VML    M  `YM'   MM    MM     ,M Mb     dM Mb     dM
      `"bmmm!GO .YAN.   .KEES!.JML. `'  .JMML..JMMmmmmMMM P"Ybmmd"  P"Ybmmd"
    
    -------------------------------------------------------------------------
    
                           GAMESS for Microsoft Windows
                        http://www.msg.ameslab.gov/gamess
    
    =========================================================================
    
    Contents of parameters.gms file:
    
    GAMESSDIR=C:\gamess.64
    AUXDATADIR=C:\gamess.64\auxdata
    RESTARTDIR=C:\gamess.64\scr
    SCRATCHDIR=C:\gamess.64\tmp
    
    =========================================================================
    
    Job Properties
    
    Input Filename               : SiCl4.inp
    GAMESS Version               : gamess.11-64.exe
    Compute Processes Requested  : 1
    Compute Processes Per Node   : 0 (0 = running locally)
    Nodes Required               : 1
    
    =========================================================================
    
    ------------------------ GAMESS EXECUTION SCRIPT ------------------------
    This job is running on host Fox07 under operating system
    Microsoft Windows [Version 6.1.7601] at 09.05.2011 - 10:15:23.95
    Available scratch disk at beginning of the job is ~2,-5
    
    ERICFMT=C:\gamess.64\auxdata\ericfmt.dat
    MCPPATH=C:\gamess.64\auxdata\MCP
    BASPATH=C:\gamess.64\auxdata\BASES
    QUANPOL=C:\gamess.64\auxdata\QUANPOL
    EXTBAS=/dev/null
    NUCBAS=/dev/null
    MAKEFP=C:\gamess.64\scr\SiCl4.efp
    GAMMA=C:\gamess.64\scr\SiCl4.gamma
    TRAJECT=C:\gamess.64\scr\SiCl4.trj
    RESTART=C:\gamess.64\scr\SiCl4.rst
    INPUT=C:\gamess.64\tmp\SiCl4.F05
    PUNCH=C:\gamess.64\scr\SiCl4.dat
    AOINTS=C:\gamess.64\tmp\SiCl4.F08
    MOINTS=C:\gamess.64\tmp\SiCl4.F09
    DICTNRY=C:\gamess.64\tmp\SiCl4.F10
    DRTFILE=C:\gamess.64\tmp\SiCl4.F11
    CIVECTR=C:\gamess.64\tmp\SiCl4.F12
    CASINTS=C:\gamess.64\tmp\SiCl4.F13
    CIINTS=C:\gamess.64\tmp\SiCl4.F14
    WORK15=C:\gamess.64\tmp\SiCl4.F15
    WORK16=C:\gamess.64\tmp\SiCl4.F16
    CSFSAVE=C:\gamess.64\tmp\SiCl4.F17
    FOCKDER=C:\gamess.64\tmp\SiCl4.F18
    WORK19=C:\gamess.64\tmp\SiCl4.F19
    DASORT=C:\gamess.64\tmp\SiCl4.F20
    DFTINTS=C:\gamess.64\tmp\SiCl4.F21
    DFTGRID=C:\gamess.64\tmp\SiCl4.F22
    JKFILE=C:\gamess.64\tmp\SiCl4.F23
    ORDINT=C:\gamess.64\tmp\SiCl4.F24
    EFPIND=C:\gamess.64\tmp\SiCl4.F25
    PCMDATA=C:\gamess.64\tmp\SiCl4.F26
    PCMINTS=C:\gamess.64\tmp\SiCl4.F27
    SVPWRK1=C:\gamess.64\tmp\SiCl4.F26
    SVPWRK2=C:\gamess.64\tmp\SiCl4.F27
    COSCAV=C:\gamess.64\tmp\SiCl4.F26
    COSDATA=C:\gamess.64\scr\SiCl4.cosmo
    COSPOT=C:\gamess.64\scr\SiCl4.pot
    MLTPL=C:\gamess.64\tmp\SiCl4.F28
    MLTPLT=C:\gamess.64\tmp\SiCl4.F29
    DAFL30=C:\gamess.64\tmp\SiCl4.F30
    SOINTX=C:\gamess.64\tmp\SiCl4.F31
    SOINTY=C:\gamess.64\tmp\SiCl4.F32
    SOINTZ=C:\gamess.64\tmp\SiCl4.F33
    SORESC=C:\gamess.64\tmp\SiCl4.F34
    GCILIST=C:\gamess.64\tmp\SiCl4.F37
    HESSIAN=C:\gamess.64\tmp\SiCl4.F38
    QMMMTEI=C:\gamess.64\tmp\SiCl4.F39
    SOCCDAT=C:\gamess.64\tmp\SiCl4.F40
    AABB41=C:\gamess.64\tmp\SiCl4.F41
    BBAA42=C:\gamess.64\tmp\SiCl4.F42
    BBBB43=C:\gamess.64\tmp\SiCl4.F43
    MCQD50=C:\gamess.64\tmp\SiCl4.F50
    MCQD51=C:\gamess.64\tmp\SiCl4.F51
    MCQD52=C:\gamess.64\tmp\SiCl4.F52
    MCQD53=C:\gamess.64\tmp\SiCl4.F53
    MCQD54=C:\gamess.64\tmp\SiCl4.F54
    MCQD55=C:\gamess.64\tmp\SiCl4.F55
    MCQD56=C:\gamess.64\tmp\SiCl4.F56
    MCQD57=C:\gamess.64\tmp\SiCl4.F57
    MCQD58=C:\gamess.64\tmp\SiCl4.F58
    MCQD59=C:\gamess.64\tmp\SiCl4.F59
    MCQD60=C:\gamess.64\tmp\SiCl4.F60
    MCQD61=C:\gamess.64\tmp\SiCl4.F61
    MCQD62=C:\gamess.64\tmp\SiCl4.F62
    MCQD63=C:\gamess.64\tmp\SiCl4.F63
    MCQD64=C:\gamess.64\tmp\SiCl4.F64
    NMRINT1=C:\gamess.64\tmp\SiCl4.F61
    NMRINT2=C:\gamess.64\tmp\SiCl4.F62
    NMRINT3=C:\gamess.64\tmp\SiCl4.F63
    NMRINT4=C:\gamess.64\tmp\SiCl4.F64
    NMRINT5=C:\gamess.64\tmp\SiCl4.F65
    NMRINT6=C:\gamess.64\tmp\SiCl4.F66
    DCPHFH2=C:\gamess.64\tmp\SiCl4.F67
    DCPHF21=C:\gamess.64\tmp\SiCl4.F68
    ELNUINT=C:\gamess.64\tmp\SiCl4.F67
    NUNUINT=C:\gamess.64\tmp\SiCl4.F68
    GVVPT=C:\gamess.64\tmp\SiCl4.F69
    NUMOCAS=C:\gamess.64\tmp\SiCl4.F70
    NUELCAS=C:\gamess.64\tmp\SiCl4.F72
    RIVMAT=C:\gamess.64\tmp\SiCl4.F51
    RIT2A=C:\gamess.64\tmp\SiCl4.F52
    RIT3A=C:\gamess.64\tmp\SiCl4.F53
    RIT2B=C:\gamess.64\tmp\SiCl4.F54
    RIT3B=C:\gamess.64\tmp\SiCl4.F55
    GMCREF=C:\gamess.64\tmp\SiCl4.F70
    GMCO2R=C:\gamess.64\tmp\SiCl4.F71
    GMCROC=C:\gamess.64\tmp\SiCl4.F72
    GMCOOC=C:\gamess.64\tmp\SiCl4.F73
    GMCCC0=C:\gamess.64\tmp\SiCl4.F74
    GMCHMA=C:\gamess.64\tmp\SiCl4.F75
    GMCEI1=C:\gamess.64\tmp\SiCl4.F76
    GMCEI2=C:\gamess.64\tmp\SiCl4.F77
    GMCEOB=C:\gamess.64\tmp\SiCl4.F78
    GMCEDT=C:\gamess.64\tmp\SiCl4.F79
    GMCERF=C:\gamess.64\tmp\SiCl4.F80
    GMCHCR=C:\gamess.64\tmp\SiCl4.F81
    GMCGJK=C:\gamess.64\tmp\SiCl4.F82
    GMCGAI=C:\gamess.64\tmp\SiCl4.F83
    GMCGEO=C:\gamess.64\tmp\SiCl4.F84
    GMCTE1=C:\gamess.64\tmp\SiCl4.F85
    GMCTE2=C:\gamess.64\tmp\SiCl4.F86
    GMCHEF=C:\gamess.64\tmp\SiCl4.F87
    GMCMOL=C:\gamess.64\tmp\SiCl4.F88
    GMCMOS=C:\gamess.64\tmp\SiCl4.F89
    GMCWGT=C:\gamess.64\tmp\SiCl4.F90
    GMCRM2=C:\gamess.64\tmp\SiCl4.F91
    GMCRM1=C:\gamess.64\tmp\SiCl4.F92
    GMCR00=C:\gamess.64\tmp\SiCl4.F93
    GMCRP1=C:\gamess.64\tmp\SiCl4.F94
    GMCRP2=C:\gamess.64\tmp\SiCl4.F95
    GMCVEF=C:\gamess.64\tmp\SiCl4.F96
    GMCDIN=C:\gamess.64\tmp\SiCl4.F97
    GMC2SZ=C:\gamess.64\tmp\SiCl4.F98
    GMCCCS=C:\gamess.64\tmp\SiCl4.F99
    
    =========================================================================
    
    Searching for restart files from a previous SiCl4 run.
    
    None found.
    
    =========================================================================
    Microsoft MPI (MS-MPI) will be running GAMESS on 1 node(s).
    The binary will be kicked off by 'mpiexec' is gamess.11-64.exe
    MS-MPI will run 1 compute process(es) and 1 data server(s).
    
              ******************************************************
              *         GAMESS VERSION =  1 OCT 2010 (R3)          *
              *             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)        *
              *************** 64 BIT WINDOWS VERSION ***************
    
      SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
      AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
      CONTRIBUTIONS TO THE CODE:
         IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
         ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
         BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY,
         DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP,
         GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
         SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
         JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
         TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
    
      ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
         IOWA STATE UNIVERSITY:
              JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
         UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
              TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
              KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
         UNIVERSITY OF AARHUS: FRANK JENSEN
         UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
         NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
         UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
         UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
         UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
         UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
         MIE UNIVERSITY: HIROAKI UMEDA
         MICHIGAN STATE UNIVERSITY:
              KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH
         UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
         FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
              OLIVIER QUINET, BENOIT CHAMPAGNE
         UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
         INSTITUTE FOR MOLECULAR SCIENCE:
              KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
         UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
         KYUSHU UNIVERSITY:
              HARUYUKI NAKANO,
              FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
              HIROTOSHI MORI AND EISAKU MIYOSHI
         PENNSYLVANIA STATE UNIVERSITY:
              TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
              SHARON HAMMES-SCHIFFER
         WASEDA UNIVERSITY:
              MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
              TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
         UNIVERSITY OF NEBRASKA:
              PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
         UNIVERSITY OF ZURICH:
              ROBERTO PEVERATI, KIM BALDRIDGE
         N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
              MARIA BARYSZ
    
     EXECUTION OF GAMESS BEGUN Mon May 09 10:15:26 2011
    
                ECHO OF THE FIRST FEW INPUT CARDS -
     INPUT CARD>!                                                                               
     INPUT CARD> $contrl scftyp=rhf runtyp=g3mp2 $end                                           
     INPUT CARD> $system timlim=20 mwords=20 memddi=15 $end                                     
     INPUT CARD> $scf    dirscf=.true. $end                                                     
     INPUT CARD> $data                                                                          
     INPUT CARD>SiCl4...G3(MP2,CCSD(T))                                                         
     INPUT CARD>Td                                                                              
     INPUT CARD>                                                                                
     INPUT CARD>Si  14.0  0.0000000     0.0000000     0.0000000                                 
     INPUT CARD>Cl  17.0  1.3    1.3     1.3                                                    
     INPUT CARD> $end                                                                           
       20000000 WORDS OF MEMORY AVAILABLE
    
         BASIS OPTIONS
         -------------
         GBASIS=N31          IGAUSS=       6      POLAR=POPN31  
         NDFUNC=       1     NFFUNC=       0     DIFFSP=       F
         NPFUNC=       0      DIFFS=       F     BASNAM=        
    
    
         RUN TITLE
         ---------
     SiCl4...G3(MP2,CCSD(T))                                                         
    
     THE POINT GROUP OF THE MOLECULE IS TD      
     THE ORDER OF THE PRINCIPAL AXIS IS     0
    
     ATOM      ATOMIC                      COORDINATES (BOHR)
               CHARGE         X                   Y                   Z
     SI         14.0     0.0000000000        0.0000000000        0.0000000000
     CL         17.0     2.4566437840       -2.4566437840       -2.4566437840
     CL         17.0    -2.4566437840        2.4566437840       -2.4566437840
     CL         17.0    -2.4566437840       -2.4566437840        2.4566437840
     CL         17.0     2.4566437840        2.4566437840        2.4566437840
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.2516660 *  2.2516660 *  2.2516660 *  2.2516660 *
       2 CL      2.2516660 *  0.0000000    3.6769553    3.6769553    3.6769553  
       3 CL      2.2516660 *  3.6769553    0.0000000    3.6769553    3.6769553  
       4 CL      2.2516660 *  3.6769553    3.6769553    0.0000000    3.6769553  
       5 CL      2.2516660 *  3.6769553    3.6769553    3.6769553    0.0000000  
    
      * ... LESS THAN  3.000
    
    
         ATOMIC BASIS SET
         ----------------
     THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
     THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
    
      SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)
    
     SI        
    
          1   S       1         16192.1000000    0.001949239405
          1   S       2          2436.0900000    0.014855895466
          1   S       3           556.0010000    0.072568877851
          1   S       4           156.8130000    0.245654925022
          1   S       5            50.1692000    0.486059851646
          1   S       6            17.0300000    0.325719900585
    
          2   L       7           293.3500000   -0.002829912441    0.004433341604
          2   L       8            70.1173000   -0.036073731114    0.032440211739
          2   L       9            22.4301000   -0.116808100749    0.133719048387
          2   L      10             8.1942500    0.093576880711    0.326780118247
          2   L      11             3.1476800    0.601705518979    0.451139163247
          2   L      12             1.2151500    0.422072364043    0.264105095568
    
          3   L      13             1.6537000   -0.240599186106   -0.015177406538
          3   L      14             0.5407600    0.073795050368    0.275139118516
          3   L      15             0.2044060    1.040936478740    0.783008337279
    
          4   L      16             0.0723837    1.000000000000    1.000000000000
    
          5   D      17             0.3950000    1.000000000000
    
     CL        
    
         21   S      18         25180.1000000    0.001832959848
         21   S      19          3780.3500000    0.014034198835
         21   S      20           860.4740000    0.069097394263
         21   S      21           242.1450000    0.237451980285
         21   S      22            77.3349000    0.483033959896
         21   S      23            26.2470000    0.339855971783
    
         22   L      24           491.7650000   -0.002297391417    0.003989400879
         22   L      25           116.9840000   -0.030713718938    0.030317706682
         22   L      26            37.4153000   -0.112528069386    0.129880028625
         22   L      27            13.7834000    0.045016327757    0.327951072278
         22   L      28             5.4521500    0.589353363399    0.453527099954
         22   L      29             2.2258800    0.465206286849    0.252154055573
    
         23   L      30             3.1864900   -0.251831288046   -0.014299314719
         23   L      31             1.1442700    0.061589315012    0.323572333073
         23   L      32             0.4203770    1.060185422549    0.743507765337
    
         24   L      33             0.1426570    1.000000000000    1.000000000000
    
         25   D      34             0.7500000    1.000000000000
    
     TOTAL NUMBER OF BASIS SET SHELLS             =   25
     NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   95
     NUMBER OF ELECTRONS                          =   82
     CHARGE OF MOLECULE                           =    0
     SPIN MULTIPLICITY                            =    1
     NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   41
     NUMBER OF OCCUPIED ORBITALS (BETA )          =   41
     TOTAL NUMBER OF ATOMS                        =    5
     THE NUCLEAR REPULSION ENERGY IS      473.2875979463
    
         $NEO OPTIONS
         ------------
         NUNIQN=       0     BASNUC=DZSNB        NEOSCF=NONE    
         NEOCI =NONE         NUMULT=       2     NUCST =       1
         NAUXNB=       0     VNUCEX=       F     NUCOPT=       F
         NTAUXB=       0     NEOHSS=       F     HSSINI=READH   
         HSSUPD=POWELLUP     DIRNUC=       F     SYMNUC=       F
         QMTOLN= 0.0E+00     USRDEX=       F
         POSNEO=       F     POSPRP=       F
         NEONCI=       F     LOCORB=       0
    
         $CONTRL OPTIONS
         ---------------
     SCFTYP=RHF          RUNTYP=G3MP2        EXETYP=RUN     
     MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
     DFTTYP=NONE         TDDFT =NONE    
     MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
     PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
     ISPHER=      -1     NOSYM =       0     MAXIT =      30     UNITS =ANGS    
     PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
     NPRINT=       7     IREST =       0     GEOM  =INPUT   
     NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
     INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06
    
         $SYSTEM OPTIONS
         ---------------
      REPLICATED MEMORY=    20000000 WORDS (ON EVERY NODE).
     DISTRIBUTED MEMDDI=          15 MILLION WORDS IN AGGREGATE,
     MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS    15000000 WORDS/PROCESSOR.
     TOTAL MEMORY REQUESTED ON EACH PROCESSOR=    35000000 WORDS.
     TIMLIM=          20.00 MINUTES, OR       0.0 DAYS.
     PARALL= F  BALTYP=  DLB     KDIAG=    0  COREFL= F
     MXSEQ2=     300 MXSEQ3=     150
    
              ----------------
              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
              EXTRAPOLATION IN EFFECT
              DIIS IN EFFECT
     ORBITAL PRINTING OPTION: NPREO=     1    95     2     1
    
         -------------------------------
         INTEGRAL TRANSFORMATION OPTIONS
         -------------------------------
         NWORD  =            0
         CUTOFF = 1.0E-09     MPTRAN =       0
         DIRTRF =       T     AOINTS =DUP     
    
              ----------------------
              INTEGRAL INPUT OPTIONS
              ----------------------
     NOPK  =       1 NORDER=       0 SCHWRZ=       T
    
         --------------------------------
         THE POINT GROUP IS TD , ORDER=24
         --------------------------------
    
         DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
     A1  =   14     A2  =    0     E   =    6     T1  =    5     T2  =   18
    
     ..... DONE SETTING UP THE RUN .....
     STEP CPU TIME =     0.07 TOTAL CPU TIME =        0.1 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS 100.00%
    
         ==================================================
         ----------     G3(MP2) CALCULATIONS     ----------
         ==================================================
    
         --------------------------------------------------
         -----     G3(MP2) HF OPTIMIZATION AND HESSIAN
         --------------------------------------------------
    
         BASIS OPTIONS
         -------------
         GBASIS=N31          IGAUSS=       6      POLAR=POPN31  
         NDFUNC=       1     NFFUNC=       0     DIFFSP=       F
         NPFUNC=       0      DIFFS=       F     BASNAM=        
    
    
              -----------------------------
              STATIONARY POINT LOCATION RUN
              -----------------------------
    
     OBTAINING INITIAL HESSIAN, HESS=GUESS   
     CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
    
              PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
              METHOD =QA                  UPHESS =BFGS    
              NNEG   =         0          NFRZ   =         0
              NSTEP  =        50          IFOLOW =         1
              HESS   =GUESS               RESTAR =         F
              IHREP  =         0          HSSEND =         T
              NPRT   =         0          NPUN   =         0
              OPTTOL = 1.000E-04          RMIN   = 1.500E-03
              RMAX   = 1.000E-01          RLIM   = 7.000E-02
              DXMAX  = 3.000E-01          PURIFY =         F
              MOVIE  =         F          TRUPD  =         T
              TRMAX  = 5.000E-01          TRMIN  = 5.000E-02
              ITBMAT =         5          STPT   =         F
              STSTEP = 1.000E-02          PROJCT=          T
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   0 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.3000000000   1.3000000000   1.3000000000
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.3000000000  -1.3000000000  -1.3000000000
     CL         17.0  -1.3000000000   1.3000000000  -1.3000000000
     CL         17.0  -1.3000000000  -1.3000000000   1.3000000000
     CL         17.0   1.3000000000   1.3000000000   1.3000000000
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.03 TOTAL CPU TIME =        0.1 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS 100.00%
    
              -------------
              GUESS OPTIONS
              -------------
              GUESS =HUCKEL            NORB  =       0          NORDER=       0
              MIX   =       F          PRTMO =       F          PUNMO =       F
              TOLZ  = 1.0E-08          TOLE  = 1.0E-05
              SYMDEN=       F          PURIFY=       F
    
     INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
     HUCKEL GUESS REQUIRES     78475 WORDS.
    
     SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
        41 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
        26=?A1     27=?T2     28=?T2     29=?T2     30=?A1     31=?T2     32=?T2 
        33=?T2     34=?E      35=?E      36=?T1     37=?T1     38=?T1     39=?T2 
        40=?T2     41=?T2     42=?A1     43=?T2     44=?T2     45=?T2     46=A1  
        47=A1      48=A1      49=A1      50=A1      51=A1  
     ...... END OF INITIAL ORBITAL SELECTION ......
     STEP CPU TIME =     0.07 TOTAL CPU TIME =        0.2 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 100.00%
    
                        ----------------------
                        AO INTEGRAL TECHNOLOGY
                        ----------------------
         S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
            KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
         S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
            KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
         S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
            ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
            SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
         S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
            MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.06 TOTAL CPU TIME =        0.2 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       473.2875979463
         MAXIT =   30     NPUNCH=    2
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    111216 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:      4406 INTEGRALS, T=        0.03
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
       1  0  0    -2126.1950616670 -2126.1950616670   0.250017935   0.816938885         659143       1325
              * * *   INITIATING DIIS PROCEDURE   * * *
       2  1  0    -2126.9286295663    -0.7335678993   0.131668671   0.084094740         659587       1354
       3  2  0    -2126.9703493233    -0.0417197570   0.115616099   0.047296621         657682       1415
       4  3  0    -2126.9842032446    -0.0138539213   0.012513346   0.005361352         654791       1486
       5  4  0    -2126.9847180867    -0.0005148421   0.004898878   0.001313531         646513       1576
       6  5  0    -2126.9847364539    -0.0000183672   0.001109557   0.000295012         634634       1663
       7  6  0    -2126.9847380336    -0.0000015797   0.000075881   0.000064680         619740       1733
       8  7  0    -2126.9847380996    -0.0000000660   0.000036216   0.000010206         594663       1843
       9  8  0    -2126.9847381009    -0.0000000013   0.000002813   0.000000935         554805       2017
      10  9  0    -2126.9847381005     0.0000000003   0.000000612   0.000000143         498111       2285
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.8 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2126.9847381005 AFTER  10 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8701  -104.8701  -104.8701  -104.8701   -69.0206
                         A1         T2         T2         T2         A1  
        1  SI 1  S    0.000002   0.000000   0.000000   0.000000   0.996880
        2  SI 1  S    0.000010   0.000000   0.000000   0.000000   0.012410
        3  SI 1  X    0.000000  -0.000014   0.000000   0.000000   0.000000
        4  SI 1  Y    0.000000   0.000000   0.000014   0.000000   0.000000
        5  SI 1  Z    0.000000   0.000000   0.000000   0.000014   0.000000
        6  SI 1  S    0.000061   0.000000   0.000000   0.000000  -0.016631
        7  SI 1  X    0.000000   0.000051   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000  -0.000051   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000  -0.000051   0.000000
       10  SI 1  S   -0.000846   0.000000   0.000000   0.000000   0.001639
       11  SI 1  X    0.000000  -0.000249   0.000000   0.000000   0.000000
       12  SI 1  Y    0.000000   0.000000   0.000249   0.000000   0.000000
       13  SI 1  Z    0.000000   0.000000   0.000000   0.000249   0.000000
       14  SI 1 XX    0.000060   0.000000   0.000000   0.000000   0.005846
       15  SI 1 YY    0.000060   0.000000   0.000000   0.000000   0.005846
       16  SI 1 ZZ    0.000060   0.000000   0.000000   0.000000   0.005846
       17  SI 1 XY    0.000000   0.000000   0.000000  -0.000043   0.000000
       18  SI 1 XZ    0.000000   0.000000  -0.000043   0.000000   0.000000
       19  SI 1 YZ    0.000000   0.000043   0.000000   0.000000   0.000000
       20  CL 2  S    0.498058   0.498059   0.498059   0.498059   0.000002
       21  CL 2  S    0.007309   0.007314   0.007314   0.007314   0.000002
       22  CL 2  X   -0.000016  -0.000016  -0.000017  -0.000017  -0.000005
       23  CL 2  Y    0.000016   0.000017   0.000016   0.000017   0.000005
       24  CL 2  Z    0.000016   0.000017   0.000017   0.000016   0.000005
       25  CL 2  S   -0.008891  -0.008867  -0.008867  -0.008867   0.000090
       26  CL 2  X    0.000018   0.000019   0.000022   0.000022  -0.000014
       27  CL 2  Y   -0.000018  -0.000022  -0.000019  -0.000022   0.000014
       28  CL 2  Z   -0.000018  -0.000022  -0.000022  -0.000019   0.000014
       29  CL 2  S    0.000986   0.000848   0.000848   0.000848   0.000044
       30  CL 2  X   -0.000079  -0.000020  -0.000052  -0.000052  -0.000094
       31  CL 2  Y    0.000079   0.000052   0.000020   0.000052   0.000094
       32  CL 2  Z    0.000079   0.000052   0.000052   0.000020   0.000094
       33  CL 2 XX    0.003112   0.003112   0.003116   0.003116  -0.000020
       34  CL 2 YY    0.003112   0.003116   0.003112   0.003116  -0.000020
       35  CL 2 ZZ    0.003112   0.003116   0.003116   0.003112  -0.000020
       36  CL 2 XY   -0.000004   0.000000   0.000000   0.000001   0.000014
       37  CL 2 XZ   -0.000004   0.000000   0.000001   0.000000   0.000014
       38  CL 2 YZ    0.000004  -0.000001   0.000000   0.000000  -0.000014
       39  CL 3  S    0.498058  -0.498059  -0.498059   0.498059   0.000002
       40  CL 3  S    0.007309  -0.007314  -0.007314   0.007314   0.000002
       41  CL 3  X    0.000016  -0.000016  -0.000017   0.000017   0.000005
       42  CL 3  Y   -0.000016   0.000017   0.000016  -0.000017  -0.000005
       43  CL 3  Z    0.000016  -0.000017  -0.000017   0.000016   0.000005
       44  CL 3  S   -0.008891   0.008867   0.008867  -0.008867   0.000090
       45  CL 3  X   -0.000018   0.000019   0.000022  -0.000022   0.000014
       46  CL 3  Y    0.000018  -0.000022  -0.000019   0.000022  -0.000014
       47  CL 3  Z   -0.000018   0.000022   0.000022  -0.000019   0.000014
       48  CL 3  S    0.000986  -0.000848  -0.000848   0.000848   0.000044
       49  CL 3  X    0.000079  -0.000020  -0.000052   0.000052   0.000094
       50  CL 3  Y   -0.000079   0.000052   0.000020  -0.000052  -0.000094
       51  CL 3  Z    0.000079  -0.000052  -0.000052   0.000020   0.000094
       52  CL 3 XX    0.003112  -0.003112  -0.003116   0.003116  -0.000020
       53  CL 3 YY    0.003112  -0.003116  -0.003112   0.003116  -0.000020
       54  CL 3 ZZ    0.003112  -0.003116  -0.003116   0.003112  -0.000020
       55  CL 3 XY   -0.000004   0.000000   0.000000   0.000001   0.000014
       56  CL 3 XZ    0.000004   0.000000   0.000001   0.000000  -0.000014
       57  CL 3 YZ   -0.000004  -0.000001   0.000000   0.000000   0.000014
       58  CL 4  S    0.498058  -0.498059   0.498059  -0.498059   0.000002
       59  CL 4  S    0.007309  -0.007314   0.007314  -0.007314   0.000002
       60  CL 4  X    0.000016  -0.000016   0.000017  -0.000017   0.000005
       61  CL 4  Y    0.000016  -0.000017   0.000016  -0.000017   0.000005
       62  CL 4  Z   -0.000016   0.000017  -0.000017   0.000016  -0.000005
       63  CL 4  S   -0.008891   0.008867  -0.008867   0.008867   0.000090
       64  CL 4  X   -0.000018   0.000019  -0.000022   0.000022   0.000014
       65  CL 4  Y   -0.000018   0.000022  -0.000019   0.000022   0.000014
       66  CL 4  Z    0.000018  -0.000022   0.000022  -0.000019  -0.000014
       67  CL 4  S    0.000986  -0.000848   0.000848  -0.000848   0.000044
       68  CL 4  X    0.000079  -0.000020   0.000052  -0.000052   0.000094
       69  CL 4  Y    0.000079  -0.000052   0.000020  -0.000052   0.000094
       70  CL 4  Z   -0.000079   0.000052  -0.000052   0.000020  -0.000094
       71  CL 4 XX    0.003112  -0.003112   0.003116  -0.003116  -0.000020
       72  CL 4 YY    0.003112  -0.003116   0.003112  -0.003116  -0.000020
       73  CL 4 ZZ    0.003112  -0.003116   0.003116  -0.003112  -0.000020
       74  CL 4 XY    0.000004   0.000000   0.000000   0.000001  -0.000014
       75  CL 4 XZ   -0.000004   0.000000   0.000001   0.000000   0.000014
       76  CL 4 YZ   -0.000004  -0.000001   0.000000   0.000000   0.000014
       77  CL 5  S    0.498058   0.498059  -0.498059  -0.498059   0.000002
       78  CL 5  S    0.007309   0.007314  -0.007314  -0.007314   0.000002
       79  CL 5  X   -0.000016  -0.000016   0.000017   0.000017  -0.000005
       80  CL 5  Y   -0.000016  -0.000017   0.000016   0.000017  -0.000005
       81  CL 5  Z   -0.000016  -0.000017   0.000017   0.000016  -0.000005
       82  CL 5  S   -0.008891  -0.008867   0.008867   0.008867   0.000090
       83  CL 5  X    0.000018   0.000019  -0.000022  -0.000022  -0.000014
       84  CL 5  Y    0.000018   0.000022  -0.000019  -0.000022  -0.000014
       85  CL 5  Z    0.000018   0.000022  -0.000022  -0.000019  -0.000014
       86  CL 5  S    0.000986   0.000848  -0.000848  -0.000848   0.000044
       87  CL 5  X   -0.000079  -0.000020   0.000052   0.000052  -0.000094
       88  CL 5  Y   -0.000079  -0.000052   0.000020   0.000052  -0.000094
       89  CL 5  Z   -0.000079  -0.000052   0.000052   0.000020  -0.000094
       90  CL 5 XX    0.003112   0.003112  -0.003116  -0.003116  -0.000020
       91  CL 5 YY    0.003112   0.003116  -0.003112  -0.003116  -0.000020
       92  CL 5 ZZ    0.003112   0.003116  -0.003116  -0.003112  -0.000020
       93  CL 5 XY    0.000004   0.000000   0.000000   0.000001  -0.000014
       94  CL 5 XZ    0.000004   0.000000   0.000001   0.000000  -0.000014
       95  CL 5 YZ    0.000004  -0.000001   0.000000   0.000000  -0.000014
    
                          6          7          8          9         10
                      -10.6019   -10.6019   -10.6019   -10.6019    -8.0707
                         A1         T2         T2         T2         T2  
            xxxxxxxxxxxxxxxxx
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.93 TOTAL CPU TIME =        1.2 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.2 SECONDS, CPU UTILIZATION IS 100.00%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3883.8246228059
                    TWO ELECTRON ENERGY =    1283.5522867591
               NUCLEAR REPULSION ENERGY =     473.2875979463
                                          ------------------
                           TOTAL ENERGY =   -2126.9847381005
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1283.5522867591
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6008.8184929430
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     473.2875979463
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4251.9786082376
                   TOTAL KINETIC ENERGY =    2124.9938701371
                     VIRIAL RATIO (V/T) =       2.0009368817
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000019  -0.000007  -0.000007  -0.000007   1.999983
        2             0.500005   0.500002   0.500002   0.500002   0.000004
        3             0.500005   0.500002   0.500002   0.500002   0.000004
        4             0.500005   0.500002   0.500002   0.500002   0.000004
        5             0.500005   0.500002   0.500002   0.500002   0.000004
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.002085   0.000793   0.000793   0.000793   0.000018
        2             0.499479   0.499802   0.499802   0.499802   0.499996
        3             0.499479   0.499802   0.499802   0.499802   0.499996
        4             0.499479   0.499802   0.499802   0.499802   0.499996
        5             0.499479   0.499802   0.499802   0.499802   0.499996
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000018   0.000018   0.000293   0.000118   0.000118
        2             0.499996   0.499996   0.499927   0.499971   0.499971
        3             0.499996   0.499996   0.499927   0.499971   0.499971
        4             0.499996   0.499996   0.499927   0.499971   0.499971
        5             0.499996   0.499996   0.499927   0.499971   0.499971
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000118   0.000000   0.000000   0.000000   0.000000
        2             0.499971   0.500000   0.500000   0.500000   0.500000
        3             0.499971   0.500000   0.500000   0.500000   0.500000
        4             0.499971   0.500000   0.500000   0.500000   0.500000
        5             0.499971   0.500000   0.500000   0.500000   0.500000
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000000   2.000087   2.000053   2.000053   2.000053
        2             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
        3             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
        4             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
        5             0.500000  -0.000022  -0.000013  -0.000013  -0.000013
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.142183   0.055508   0.055508   0.055508   0.869637
        2             0.464454   0.486123   0.486123   0.486123   0.282591
        3             0.464454   0.486123   0.486123   0.486123   0.282591
        4             0.464454   0.486123   0.486123   0.486123   0.282591
        5             0.464454   0.486123   0.486123   0.486123   0.282591
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.457325   0.457325   0.457325   0.030278   0.030278
        2             0.385669   0.385669   0.385669   0.492431   0.492431
        3             0.385669   0.385669   0.385669   0.492431   0.492431
        4             0.385669   0.385669   0.385669   0.492431   0.492431
        5             0.385669   0.385669   0.385669   0.492431   0.492431
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.102426   0.102426   0.102426   0.000000   0.000000
        2             0.474393   0.474393   0.474393   0.500000   0.500000
        3             0.474393   0.474393   0.474393   0.500000   0.500000
        4             0.474393   0.474393   0.474393   0.500000   0.500000
        5             0.474393   0.474393   0.474393   0.500000   0.500000
    
                         41
    
                      2.000000
    
        1             0.000000
        2             0.500000
        3             0.500000
        4             0.500000
        5             0.500000
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99913     1.99862
                  2  SI 1  S      2.00097     1.96754
                  3  SI 1  X      1.99341     1.96321
                  4  SI 1  Y      1.99341     1.96321
                  5  SI 1  Z      1.99341     1.96321
                  6  SI 1  S      0.92966     0.40438
                  7  SI 1  X      0.50539     0.44672
                  8  SI 1  Y      0.50539     0.44672
                  9  SI 1  Z      0.50539     0.44672
                 10  SI 1  S     -0.01836     0.23927
                 11  SI 1  X      0.04011     0.22770
                 12  SI 1  Y      0.04011     0.22770
                 13  SI 1  Z      0.04011     0.22770
                 14  SI 1 XX      0.05447     0.18769
                 15  SI 1 YY      0.05447     0.18769
                 16  SI 1 ZZ      0.05447     0.18769
                 17  SI 1 XY      0.07732     0.09902
                 18  SI 1 XZ      0.07732     0.09902
                 19  SI 1 YZ      0.07732     0.09902
                 20  CL 2  S      1.99890     1.99847
                 21  CL 2  S      1.99882     1.98159
                 22  CL 2  X      1.99374     1.97101
                 23  CL 2  Y      1.99374     1.97101
                 24  CL 2  Z      1.99374     1.97101
                 25  CL 2  S      1.36506     0.64852
                 26  CL 2  X      1.17512     1.09427
                 27  CL 2  Y      1.17512     1.09427
                 28  CL 2  Z      1.17512     1.09427
                 29  CL 2  S      0.61848     0.46885
                 30  CL 2  X      0.58807     0.69192
                 31  CL 2  Y      0.58807     0.69192
                 32  CL 2  Z      0.58807     0.69192
                 33  CL 2 XX      0.00171     0.25770
                 34  CL 2 YY      0.00171     0.25770
                 35  CL 2 ZZ      0.00171     0.25770
                 36  CL 2 XY      0.00398     0.00405
                 37  CL 2 XZ      0.00398     0.00405
                 38  CL 2 YZ      0.00398     0.00405
                 39  CL 3  S      1.99890     1.99847
                 40  CL 3  S      1.99882     1.98159
                 41  CL 3  X      1.99374     1.97101
                 42  CL 3  Y      1.99374     1.97101
                 43  CL 3  Z      1.99374     1.97101
                 44  CL 3  S      1.36506     0.64852
                 45  CL 3  X      1.17512     1.09427
                 46  CL 3  Y      1.17512     1.09427
                 47  CL 3  Z      1.17512     1.09427
                 48  CL 3  S      0.61848     0.46885
                 49  CL 3  X      0.58807     0.69192
                 50  CL 3  Y      0.58807     0.69192
                 51  CL 3  Z      0.58807     0.69192
                 52  CL 3 XX      0.00171     0.25770
                 53  CL 3 YY      0.00171     0.25770
                 54  CL 3 ZZ      0.00171     0.25770
                 55  CL 3 XY      0.00398     0.00405
                 56  CL 3 XZ      0.00398     0.00405
                 57  CL 3 YZ      0.00398     0.00405
                 58  CL 4  S      1.99890     1.99847
                 59  CL 4  S      1.99882     1.98159
                 60  CL 4  X      1.99374     1.97101
                 61  CL 4  Y      1.99374     1.97101
                 62  CL 4  Z      1.99374     1.97101
                 63  CL 4  S      1.36506     0.64852
                 64  CL 4  X      1.17512     1.09427
                 65  CL 4  Y      1.17512     1.09427
                 66  CL 4  Z      1.17512     1.09427
                 67  CL 4  S      0.61848     0.46885
                 68  CL 4  X      0.58807     0.69192
                 69  CL 4  Y      0.58807     0.69192
                 70  CL 4  Z      0.58807     0.69192
                 71  CL 4 XX      0.00171     0.25770
                 72  CL 4 YY      0.00171     0.25770
                 73  CL 4 ZZ      0.00171     0.25770
                 74  CL 4 XY      0.00398     0.00405
                 75  CL 4 XZ      0.00398     0.00405
                 76  CL 4 YZ      0.00398     0.00405
                 77  CL 5  S      1.99890     1.99847
                 78  CL 5  S      1.99882     1.98159
                 79  CL 5  X      1.99374     1.97101
                 80  CL 5  Y      1.99374     1.97101
                 81  CL 5  Z      1.99374     1.97101
                 82  CL 5  S      1.36506     0.64852
                 83  CL 5  X      1.17512     1.09427
                 84  CL 5  Y      1.17512     1.09427
                 85  CL 5  Z      1.17512     1.09427
                 86  CL 5  S      0.61848     0.46885
                 87  CL 5  X      0.58807     0.69192
                 88  CL 5  Y      0.58807     0.69192
                 89  CL 5  Z      0.58807     0.69192
                 90  CL 5 XX      0.00171     0.25770
                 91  CL 5 YY      0.00171     0.25770
                 92  CL 5 ZZ      0.00171     0.25770
                 93  CL 5 XY      0.00398     0.00405
                 94  CL 5 XZ      0.00398     0.00405
                 95  CL 5 YZ      0.00398     0.00405
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7569938
        2    0.2916271  17.0398215
        3    0.2916271  -0.0207747  17.0398215
        4    0.2916271  -0.0207747  -0.0207747  17.0398215
        5    0.2916271  -0.0207747  -0.0207747  -0.0207747  17.0398215
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           12.923502    1.076498        13.382829    0.617171
        2 CL           17.269124   -0.269124        17.154293   -0.154293
        3 CL           17.269124   -0.269124        17.154293   -0.154293
        4 CL           17.269124   -0.269124        17.154293   -0.154293
        5 CL           17.269124   -0.269124        17.154293   -0.154293
    
              -------------------------------
              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  2.252  0.961        1   3  2.252  0.961        1   4  2.252  0.961
        1   5  2.252  0.961
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                3.845       3.845       0.000
        2 CL                1.010       1.010       0.000
        3 CL                1.010       1.010       0.000
        4 CL                1.010       1.010       0.000
        5 CL                1.010       1.010       0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        1.2 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.2 SECONDS, CPU UTILIZATION IS 100.00%
    
     BEGINNING ONE ELECTRON GRADIENT...
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =        1.2 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.2 SECONDS, CPU UTILIZATION IS 100.00%
    
              ----------------------
              GRADIENT OF THE ENERGY
              ----------------------
    
     THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     130286 WORDS.
     USING    1105806 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS.
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED         1411/         330 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS      2674
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.41 TOTAL CPU TIME =        1.6 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.6 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  0     ENERGY=   -2126.9847381
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0381369    -0.0381369    -0.0381369
        3  CL          17.0    -0.0381369     0.0381369    -0.0381369
        4  CL          17.0    -0.0381369    -0.0381369     0.0381369
        5  CL          17.0     0.0381369     0.0381369     0.0381369
    
              MAXIMUM GRADIENT = 0.0381369    RMS GRADIENT = 0.0341107
    
     NSERCH:   0  E=    -2126.9847381005  GRAD. MAX=  0.0381369  R.M.S.=  0.0341107
    
              FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.372657
              TRIM/QA LAMBDA FOR NON-TS MODES =  -0.08585808
              TRIM/QA STEP HAS LENGTH         =   0.300000
              RADIUS OF STEP TAKEN=   0.30000  CURRENT TRUST RADIUS=   0.30000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   1 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2541719059   1.2541719059   1.2541719059
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2541719059  -1.2541719059  -1.2541719059
     CL         17.0  -1.2541719059   1.2541719059  -1.2541719059
     CL         17.0  -1.2541719059  -1.2541719059   1.2541719059
     CL         17.0   1.2541719059   1.2541719059   1.2541719059
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.1722895 *  2.1722895 *  2.1722895 *  2.1722895 *
       2 CL      2.1722895 *  0.0000000    3.5473338    3.5473338    3.5473338  
       3 CL      2.1722895 *  3.5473338    0.0000000    3.5473338    3.5473338  
       4 CL      2.1722895 *  3.5473338    3.5473338    0.0000000    3.5473338  
       5 CL      2.1722895 *  3.5473338    3.5473338    3.5473338    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        1.7 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.7 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        1.7 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        1.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  4.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0168855784 -2127.0168855784   0.021909429   0.023001289         675615       1211
       2  1  0    -2127.0195567394    -0.0026711610   0.018251834   0.012259911         665081       1442
       3  2  0    -2127.0198603429    -0.0003036035   0.003062078   0.002015607         660603       1499
       4  3  0    -2127.0199220348    -0.0000616919   0.001603102   0.000957809         651373       1568
       5  4  0    -2127.0199255491    -0.0000035143   0.000163013   0.000115757         642573       1636
       6  5  0    -2127.0199258620    -0.0000003129   0.000058343   0.000024480         632385       1690
       7  6  0    -2127.0199258774    -0.0000000154   0.000008179   0.000003092         604477       1815
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0199258774 AFTER   7 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.59 TOTAL CPU TIME =        2.3 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        2.3 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =        2.3 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        2.3 SECONDS, CPU UTILIZATION IS 100.00%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.39 TOTAL CPU TIME =        2.7 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        2.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  1     ENERGY=   -2127.0199259
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0288805    -0.0288805    -0.0288805
        3  CL          17.0    -0.0288805     0.0288805    -0.0288805
        4  CL          17.0    -0.0288805    -0.0288805     0.0288805
        5  CL          17.0     0.0288805     0.0288805     0.0288805
    
              MAXIMUM GRADIENT = 0.0288805    RMS GRADIENT = 0.0258315
    
     NSERCH:   1  E=    -2127.0199258774  GRAD. MAX=  0.0288805  R.M.S.=  0.0258315
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0351877769
              PREDICTED ENERGY CHANGE WAS  -0.0236801349 RATIO=  1.486
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.936021
              TRIM/QA LAMBDA FOR NON-TS MODES =  -0.22660033
              TRIM/QA STEP HAS LENGTH         =   0.300000
              RADIUS OF STEP TAKEN=   0.30000  CURRENT TRUST RADIUS=   0.30000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   2 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2083438118   1.2083438118   1.2083438118
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.2083438118  -1.2083438118  -1.2083438118
     CL         17.0  -1.2083438118   1.2083438118  -1.2083438118
     CL         17.0  -1.2083438118  -1.2083438118   1.2083438118
     CL         17.0   1.2083438118   1.2083438118   1.2083438118
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0929129 *  2.0929129 *  2.0929129 *  2.0929129 *
       2 CL      2.0929129 *  0.0000000    3.4177124    3.4177124    3.4177124  
       3 CL      2.0929129 *  3.4177124    0.0000000    3.4177124    3.4177124  
       4 CL      2.0929129 *  3.4177124    3.4177124    0.0000000    3.4177124  
       5 CL      2.0929129 *  3.4177124    3.4177124    3.4177124    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        2.7 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        2.7 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        2.7 (    0.0 MIN)
     TOTAL WALL CLOCK TIME=        2.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  4.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0397991667 -2127.0397991667   0.029169016   0.023478985         692864       1124
       2  1  0    -2127.0426772336    -0.0028780669   0.018973327   0.012933414         681332       1331
       3  2  0    -2127.0430155280    -0.0003382945   0.002967828   0.002067594         675266       1396
       4  3  0    -2127.0430814612    -0.0000659331   0.001444218   0.000902540         667220       1466
       5  4  0    -2127.0430847928    -0.0000033317   0.000152362   0.000107532         653304       1569
       6  5  0    -2127.0430850703    -0.0000002775   0.000060686   0.000025551         644999       1638
       7  6  0    -2127.0430850848    -0.0000000145   0.000007206   0.000002918         628938       1713
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0430850848 AFTER   7 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.61 TOTAL CPU TIME =        3.3 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.3 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =        3.3 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.3 SECONDS, CPU UTILIZATION IS 100.00%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.41 TOTAL CPU TIME =        3.8 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.8 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  2     ENERGY=   -2127.0430851
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0147632    -0.0147632    -0.0147632
        3  CL          17.0    -0.0147632     0.0147632    -0.0147632
        4  CL          17.0    -0.0147632    -0.0147632     0.0147632
        5  CL          17.0     0.0147632     0.0147632     0.0147632
    
              MAXIMUM GRADIENT = 0.0147632    RMS GRADIENT = 0.0132046
    
     NSERCH:   2  E=    -2127.0430850848  GRAD. MAX=  0.0147632  R.M.S.=  0.0132046
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0231592074
              PREDICTED ENERGY CHANGE WAS  -0.0252037827 RATIO=  0.919
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.313727
              RADIUS OF STEP TAKEN=   0.31373  CURRENT TRUST RADIUS=   0.50000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   3 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1604188103   1.1604188103   1.1604188103
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1604188103  -1.1604188103  -1.1604188103
     CL         17.0  -1.1604188103   1.1604188103  -1.1604188103
     CL         17.0  -1.1604188103  -1.1604188103   1.1604188103
     CL         17.0   1.1604188103   1.1604188103   1.1604188103
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0099043 *  2.0099043 *  2.0099043 *  2.0099043 *
       2 CL      2.0099043 *  0.0000000    3.2821600    3.2821600    3.2821600  
       3 CL      2.0099043 *  3.2821600    0.0000000    3.2821600    3.2821600  
       4 CL      2.0099043 *  3.2821600    3.2821600    0.0000000    3.2821600  
       5 CL      2.0099043 *  3.2821600    3.2821600    3.2821600    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        3.8 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.8 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        3.8 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        3.8 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  1.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0441603697 -2127.0441603697   0.045741657   0.024673390         712483       1043
       2  1  0    -2127.0475759212    -0.0034155515   0.021324166   0.013947826         702940       1216
       3  2  0    -2127.0480082263    -0.0004323051   0.003161892   0.002320101         694756       1276
       4  3  0    -2127.0480821944    -0.0000739682   0.001408014   0.000859056         688849       1337
       5  4  0    -2127.0480854821    -0.0000032877   0.000176010   0.000102882         671366       1464
       6  5  0    -2127.0480857304    -0.0000002483   0.000064198   0.000027412         659059       1560
       7  6  0    -2127.0480857449    -0.0000000145   0.000008933   0.000003048         646451       1642
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.6 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0480857449 AFTER   7 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.62 TOTAL CPU TIME =        4.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.4 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =        4.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.4 SECONDS, CPU UTILIZATION IS 100.00%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.43 TOTAL CPU TIME =        4.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.9 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  3     ENERGY=   -2127.0480857
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0    -0.0069156     0.0069156     0.0069156
        3  CL          17.0     0.0069156    -0.0069156     0.0069156
        4  CL          17.0     0.0069156     0.0069156    -0.0069156
        5  CL          17.0    -0.0069156    -0.0069156    -0.0069156
    
              MAXIMUM GRADIENT = 0.0069156    RMS GRADIENT = 0.0061855
    
     NSERCH:   3  E=    -2127.0480857449  GRAD. MAX=  0.0069156  R.M.S.=  0.0061855
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0050006601
              PREDICTED ENERGY CHANGE WAS  -0.0080222100 RATIO=  0.623
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.100080
              RADIUS OF STEP TAKEN=   0.10008  CURRENT TRUST RADIUS=   0.31373
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   4 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1757070408   1.1757070408   1.1757070408
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1757070408  -1.1757070408  -1.1757070408
     CL         17.0  -1.1757070408   1.1757070408  -1.1757070408
     CL         17.0  -1.1757070408  -1.1757070408   1.1757070408
     CL         17.0   1.1757070408   1.1757070408   1.1757070408
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0363843 *  2.0363843 *  2.0363843 *  2.0363843 *
       2 CL      2.0363843 *  0.0000000    3.3254017    3.3254017    3.3254017  
       3 CL      2.0363843 *  3.3254017    0.0000000    3.3254017    3.3254017  
       4 CL      2.0363843 *  3.3254017    3.3254017    0.0000000    3.3254017  
       5 CL      2.0363843 *  3.3254017    3.3254017    3.3254017    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        4.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.9 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        4.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        4.9 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  1.00E-04
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0486853638 -2127.0486853638   0.016476282   0.007783038         706278       1072
       2  1  0    -2127.0490490141    -0.0003636503   0.006727989   0.004481974         687169       1329
       3  2  0    -2127.0490940505    -0.0000450364   0.001018208   0.000734686         679850       1389
       4  3  0    -2127.0491018103    -0.0000077598   0.000464124   0.000292857         669471       1467
       5  4  0    -2127.0491021832    -0.0000003730   0.000060400   0.000033337         653388       1580
       6  5  0    -2127.0491022118    -0.0000000286   0.000020884   0.000008742         643243       1651
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491022118 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.53 TOTAL CPU TIME =        5.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.4 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =        5.5 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.5 SECONDS, CPU UTILIZATION IS 100.00%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.42 TOTAL CPU TIME =        5.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.9 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  4     ENERGY=   -2127.0491022
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0008992    -0.0008992    -0.0008992
        3  CL          17.0    -0.0008992     0.0008992    -0.0008992
        4  CL          17.0    -0.0008992    -0.0008992     0.0008992
        5  CL          17.0     0.0008992     0.0008992     0.0008992
    
              MAXIMUM GRADIENT = 0.0008992    RMS GRADIENT = 0.0008043
    
     NSERCH:   4  E=    -2127.0491022118  GRAD. MAX=  0.0008992  R.M.S.=  0.0008043
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0010164669
              PREDICTED ENERGY CHANGE WAS  -0.0011987791 RATIO=  0.848
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.011516
              RADIUS OF STEP TAKEN=   0.01152  CURRENT TRUST RADIUS=   0.14153
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   5 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1739478562   1.1739478562   1.1739478562
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1739478562  -1.1739478562  -1.1739478562
     CL         17.0  -1.1739478562   1.1739478562  -1.1739478562
     CL         17.0  -1.1739478562  -1.1739478562   1.1739478562
     CL         17.0   1.1739478562   1.1739478562   1.1739478562
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0333373 *  2.0333373 *  2.0333373 *  2.0333373 *
       2 CL      2.0333373 *  0.0000000    3.3204260    3.3204260    3.3204260  
       3 CL      2.0333373 *  3.3204260    0.0000000    3.3204260    3.3204260  
       4 CL      2.0333373 *  3.3204260    3.3204260    0.0000000    3.3204260  
       5 CL      2.0333373 *  3.3204260    3.3204260    3.3204260    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        5.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.9 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        5.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        5.9 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491156783 -2127.0491156783   0.001805134   0.000899772         706841       1068
       2  1  0    -2127.0491204114    -0.0000047331   0.000771959   0.000514157         668032       1497
       3  2  0    -2127.0491209977    -0.0000005863   0.000116976   0.000083454         659395       1560
       4  3  0    -2127.0491210994    -0.0000001017   0.000053037   0.000033316         647534       1624
       5  4  0    -2127.0491211042    -0.0000000047   0.000006781   0.000003789         627340       1719
       6  5  0    -2127.0491211046    -0.0000000004   0.000002390   0.000001006         602319       1837
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491211046 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.52 TOTAL CPU TIME =        6.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.4 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =        6.4 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.4 SECONDS, CPU UTILIZATION IS 100.00%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.42 TOTAL CPU TIME =        6.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.9 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  5     ENERGY=   -2127.0491211
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0000462    -0.0000462    -0.0000462
        3  CL          17.0    -0.0000462     0.0000462    -0.0000462
        4  CL          17.0    -0.0000462    -0.0000462     0.0000462
        5  CL          17.0     0.0000462     0.0000462     0.0000462
    
              MAXIMUM GRADIENT = 0.0000462    RMS GRADIENT = 0.0000413
    
     NSERCH:   5  E=    -2127.0491211046  GRAD. MAX=  0.0000462  R.M.S.=  0.0000413
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0000188928
              PREDICTED ENERGY CHANGE WAS  -0.0000179365 RATIO=  1.053
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.000623
              RADIUS OF STEP TAKEN=   0.00062  CURRENT TRUST RADIUS=   0.05000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   6 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433  -1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433   1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433  -1.1738526433   1.1738526433
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0331724 *  2.0331724 *  2.0331724 *  2.0331724 *
       2 CL      2.0331724 *  0.0000000    3.3201567    3.3201567    3.3201567  
       3 CL      2.0331724 *  3.3201567    0.0000000    3.3201567    3.3201567  
       4 CL      2.0331724 *  3.3201567    3.3201567    0.0000000    3.3201567  
       5 CL      2.0331724 *  3.3201567    3.3201567    3.3201567    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =        6.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.9 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =        6.9 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        6.9 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491211377 -2127.0491211377   0.000098593   0.000048505         707008       1067
       2  1  0    -2127.0491211514    -0.0000000137   0.000041865   0.000027822         633306       1693
       3  2  0    -2127.0491211528    -0.0000000014   0.000006320   0.000004538         617880       1775
       4  3  0    -2127.0491211531    -0.0000000003   0.000002885   0.000001804         597259       1866
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.3 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491211531 AFTER   4 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.35 TOTAL CPU TIME =        7.2 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        7.2 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =        7.3 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        7.3 SECONDS, CPU UTILIZATION IS 100.00%
     ...... END OF 2-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.42 TOTAL CPU TIME =        7.7 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        7.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  6     ENERGY=   -2127.0491212
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0    -0.0000004     0.0000004     0.0000004
        3  CL          17.0     0.0000004    -0.0000004     0.0000004
        4  CL          17.0     0.0000004     0.0000004    -0.0000004
        5  CL          17.0    -0.0000004    -0.0000004    -0.0000004
    
              MAXIMUM GRADIENT = 0.0000004    RMS GRADIENT = 0.0000004
    
     NSERCH:   6  E=    -2127.0491211531  GRAD. MAX=  0.0000004  R.M.S.=  0.0000004
    
    
          ***** EQUILIBRIUM GEOMETRY LOCATED *****
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433  -1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433   1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433  -1.1738526433   1.1738526433
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0331724 *  2.0331724 *  2.0331724 *  2.0331724 *
       2 CL      2.0331724 *  0.0000000    3.3201567    3.3201567    3.3201567  
       3 CL      2.0331724 *  3.3201567    0.0000000    3.3201567    3.3201567  
       4 CL      2.0331724 *  3.3201567    3.3201567    0.0000000    3.3201567  
       5 CL      2.0331724 *  3.3201567    3.3201567    3.3201567    0.0000000  
    
      * ... LESS THAN  3.000
    
    
              NUCLEAR ENERGY    =      524.1491603437
              ELECTRONIC ENERGY =    -2651.1982814969
              TOTAL ENERGY      =    -2127.0491211531
    
              ------------------
              MOLECULAR ORBITALS
              ------------------
    
                          1          2          3          4          5
                     -104.8557  -104.8557  -104.8557  -104.8557   -68.9600
                         A1         T2         T2         T2         A1  
        1  SI 1  S   -0.000004   0.000000   0.000000   0.000000  -0.996868
        2  SI 1  S    0.000012   0.000000   0.000000   0.000000  -0.012460
        3  SI 1  X    0.000000   0.000000   0.000000   0.000000   0.000000
        4  SI 1  Y    0.000000   0.000000   0.000000   0.000000   0.000000
        5  SI 1  Z    0.000000   0.000000   0.000000   0.000000   0.000000
        6  SI 1  S   -0.000217   0.000000   0.000000   0.000000   0.016914
        7  SI 1  X    0.000000  -0.000063   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000  -0.000063   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000  -0.000063   0.000000
       10  SI 1  S    0.000969   0.000000   0.000000   0.000000  -0.001002
       11  SI 1  X    0.000000   0.000295   0.000000   0.000000   0.000000
       12  SI 1  Y    0.000000   0.000000   0.000295   0.000000   0.000000
       13  SI 1  Z    0.000000   0.000000   0.000000   0.000295   0.000000
       14  SI 1 XX    0.000023   0.000000   0.000000   0.000000  -0.005959
       15  SI 1 YY    0.000023   0.000000   0.000000   0.000000  -0.005959
       16  SI 1 ZZ    0.000023   0.000000   0.000000   0.000000  -0.005959
       17  SI 1 XY    0.000000   0.000000   0.000000  -0.000036   0.000000
       18  SI 1 XZ    0.000000   0.000000  -0.000036   0.000000   0.000000
       19  SI 1 YZ    0.000000  -0.000036   0.000000   0.000000   0.000000
       20  CL 2  S   -0.498057  -0.498057   0.498057   0.498057  -0.000003
       21  CL 2  S   -0.007315  -0.007317   0.007317   0.007317   0.000004
       22  CL 2  X    0.000016   0.000015  -0.000017  -0.000017   0.000012
       23  CL 2  Y   -0.000016  -0.000017   0.000015   0.000017  -0.000012
       24  CL 2  Z   -0.000016  -0.000017   0.000017   0.000015  -0.000012
       25  CL 2  S    0.008903   0.008885  -0.008885  -0.008885  -0.000165
       26  CL 2  X   -0.000021  -0.000017   0.000026   0.000026  -0.000030
       27  CL 2  Y    0.000021   0.000026  -0.000017  -0.000026   0.000030
       28  CL 2  Z    0.000021   0.000026  -0.000026  -0.000017   0.000030
       29  CL 2  S   -0.001035  -0.000893   0.000893   0.000893  -0.000322
       30  CL 2  X    0.000078   0.000022  -0.000058  -0.000058   0.000172
       31  CL 2  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000172
       32  CL 2  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000172
       33  CL 2 XX   -0.003112  -0.003114   0.003114   0.003114   0.000085
       34  CL 2 YY   -0.003112  -0.003114   0.003114   0.003114   0.000085
       35  CL 2 ZZ   -0.003112  -0.003114   0.003114   0.003114   0.000085
       36  CL 2 XY    0.000000   0.000001  -0.000001   0.000007  -0.000056
       37  CL 2 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000056
       38  CL 2 YZ    0.000000   0.000007   0.000001   0.000001   0.000056
       39  CL 3  S   -0.498057   0.498057  -0.498057   0.498057  -0.000003
       40  CL 3  S   -0.007315   0.007317  -0.007317   0.007317   0.000004
       41  CL 3  X   -0.000016   0.000015  -0.000017   0.000017  -0.000012
       42  CL 3  Y    0.000016  -0.000017   0.000015  -0.000017   0.000012
       43  CL 3  Z   -0.000016   0.000017  -0.000017   0.000015  -0.000012
       44  CL 3  S    0.008903  -0.008885   0.008885  -0.008885  -0.000165
       45  CL 3  X    0.000021  -0.000017   0.000026  -0.000026   0.000030
       46  CL 3  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000030
       47  CL 3  Z    0.000021  -0.000026   0.000026  -0.000017   0.000030
       48  CL 3  S   -0.001035   0.000893  -0.000893   0.000893  -0.000322
       49  CL 3  X   -0.000078   0.000022  -0.000058   0.000058  -0.000172
       50  CL 3  Y    0.000078  -0.000058   0.000022  -0.000058   0.000172
       51  CL 3  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000172
       52  CL 3 XX   -0.003112   0.003114  -0.003114   0.003114   0.000085
       53  CL 3 YY   -0.003112   0.003114  -0.003114   0.003114   0.000085
       54  CL 3 ZZ   -0.003112   0.003114  -0.003114   0.003114   0.000085
       55  CL 3 XY    0.000000  -0.000001   0.000001   0.000007  -0.000056
       56  CL 3 XZ    0.000000   0.000001   0.000007   0.000001   0.000056
       57  CL 3 YZ    0.000000   0.000007   0.000001  -0.000001  -0.000056
       58  CL 4  S   -0.498057   0.498057   0.498057  -0.498057  -0.000003
       59  CL 4  S   -0.007315   0.007317   0.007317  -0.007317   0.000004
       60  CL 4  X   -0.000016   0.000015   0.000017  -0.000017  -0.000012
       61  CL 4  Y   -0.000016   0.000017   0.000015  -0.000017  -0.000012
       62  CL 4  Z    0.000016  -0.000017  -0.000017   0.000015   0.000012
       63  CL 4  S    0.008903  -0.008885  -0.008885   0.008885  -0.000165
       64  CL 4  X    0.000021  -0.000017  -0.000026   0.000026   0.000030
       65  CL 4  Y    0.000021  -0.000026  -0.000017   0.000026   0.000030
       66  CL 4  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000030
       67  CL 4  S   -0.001035   0.000893   0.000893  -0.000893  -0.000322
       68  CL 4  X   -0.000078   0.000022   0.000058  -0.000058  -0.000172
       69  CL 4  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000172
       70  CL 4  Z    0.000078  -0.000058  -0.000058   0.000022   0.000172
       71  CL 4 XX   -0.003112   0.003114   0.003114  -0.003114   0.000085
       72  CL 4 YY   -0.003112   0.003114   0.003114  -0.003114   0.000085
       73  CL 4 ZZ   -0.003112   0.003114   0.003114  -0.003114   0.000085
       74  CL 4 XY    0.000000   0.000001   0.000001   0.000007   0.000056
       75  CL 4 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000056
       76  CL 4 YZ    0.000000   0.000007  -0.000001   0.000001  -0.000056
       77  CL 5  S   -0.498057  -0.498057  -0.498057  -0.498057  -0.000003
       78  CL 5  S   -0.007315  -0.007317  -0.007317  -0.007317   0.000004
       79  CL 5  X    0.000016   0.000015   0.000017   0.000017   0.000012
       80  CL 5  Y    0.000016   0.000017   0.000015   0.000017   0.000012
       81  CL 5  Z    0.000016   0.000017   0.000017   0.000015   0.000012
       82  CL 5  S    0.008903   0.008885   0.008885   0.008885  -0.000165
       83  CL 5  X   -0.000021  -0.000017  -0.000026  -0.000026  -0.000030
       84  CL 5  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000030
       85  CL 5  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000030
       86  CL 5  S   -0.001035  -0.000893  -0.000893  -0.000893  -0.000322
       87  CL 5  X    0.000078   0.000022   0.000058   0.000058   0.000172
       88  CL 5  Y    0.000078   0.000058   0.000022   0.000058   0.000172
       89  CL 5  Z    0.000078   0.000058   0.000058   0.000022   0.000172
       90  CL 5 XX   -0.003112  -0.003114  -0.003114  -0.003114   0.000085
       91  CL 5 YY   -0.003112  -0.003114  -0.003114  -0.003114   0.000085
       92  CL 5 ZZ   -0.003112  -0.003114  -0.003114  -0.003114   0.000085
       93  CL 5 XY    0.000000  -0.000001  -0.000001   0.000007   0.000056
       94  CL 5 XZ    0.000000  -0.000001   0.000007  -0.000001   0.000056
       95  CL 5 YZ    0.000000   0.000007  -0.000001  -0.000001   0.000056
    
                          6          7          8          9         10
                      -10.5921   -10.5921   -10.5921   -10.5921    -8.0610
                         T2         T2         T2         A1         T2  
         xxxxxxxxxxxxxxx
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3986.1480700140
                    TWO ELECTRON ENERGY =    1334.9497885171
               NUCLEAR REPULSION ENERGY =     524.1491603437
                                          ------------------
                           TOTAL ENERGY =   -2127.0491211531
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1334.9497885171
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6112.3646904006
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     524.1491603437
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4253.2657415398
                   TOTAL KINETIC ENERGY =    2126.2166203866
                     VIRIAL RATIO (V/T) =       2.0003915409
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000027  -0.000009  -0.000009  -0.000009   1.999943
        2             0.500007   0.500002   0.500002   0.500002   0.000014
        3             0.500007   0.500002   0.500002   0.500002   0.000014
        4             0.500007   0.500002   0.500002   0.500002   0.000014
        5             0.500007   0.500002   0.500002   0.500002   0.000014
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.001097   0.001097   0.001097   0.003411  -0.000146
        2             0.499726   0.499726   0.499726   0.499147   0.500037
        3             0.499726   0.499726   0.499726   0.499147   0.500037
        4             0.499726   0.499726   0.499726   0.499147   0.500037
        5             0.499726   0.499726   0.499726   0.499147   0.500037
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000146  -0.000146   0.000145   0.000189   0.000189
        2             0.500037   0.500037   0.499964   0.499953   0.499953
        3             0.500037   0.500037   0.499964   0.499953   0.499953
        4             0.500037   0.500037   0.499964   0.499953   0.499953
        5             0.500037   0.500037   0.499964   0.499953   0.499953
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000189   0.000000   0.000000   0.000000  -0.000005
        2             0.499953   0.500000   0.500000   0.500000   0.500001
        3             0.499953   0.500000   0.500000   0.500000   0.500001
        4             0.499953   0.500000   0.500000   0.500000   0.500001
        5             0.499953   0.500000   0.500000   0.500000   0.500001
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000005   2.000584   2.000264   2.000264   2.000264
        2             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        3             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        4             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        5             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.239866   0.120274   0.120274   0.120274   0.656931
        2             0.440034   0.469932   0.469932   0.469932   0.335767
        3             0.440034   0.469932   0.469932   0.469932   0.335767
        4             0.440034   0.469932   0.469932   0.469932   0.335767
        5             0.440034   0.469932   0.469932   0.469932   0.335767
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.470590   0.470590   0.470590   0.060869   0.060869
        2             0.382352   0.382352   0.382352   0.484783   0.484783
        3             0.382352   0.382352   0.382352   0.484783   0.484783
        4             0.382352   0.382352   0.382352   0.484783   0.484783
        5             0.382352   0.382352   0.382352   0.484783   0.484783
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.144429   0.144429   0.144429   0.000000   0.000000
        2             0.463893   0.463893   0.463893   0.500000   0.500000
        3             0.463893   0.463893   0.463893   0.500000   0.500000
        4             0.463893   0.463893   0.463893   0.500000   0.500000
        5             0.463893   0.463893   0.463893   0.500000   0.500000
    
                         41
    
                      2.000000
    
        1             0.000000
        2             0.500000
        3             0.500000
        4             0.500000
        5             0.500000
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99911     1.99858
                  2  SI 1  S      2.00045     1.96320
                  3  SI 1  X      1.99349     1.96499
                  4  SI 1  Y      1.99349     1.96499
                  5  SI 1  Z      1.99349     1.96499
                  6  SI 1  S      0.90338     0.37124
                  7  SI 1  X      0.58133     0.50698
                  8  SI 1  Y      0.58133     0.50698
                  9  SI 1  Z      0.58133     0.50698
                 10  SI 1  S     -0.08127     0.20004
                 11  SI 1  X      0.04384     0.22692
                 12  SI 1  Y      0.04384     0.22692
                 13  SI 1  Z      0.04384     0.22692
                 14  SI 1 XX      0.06697     0.20446
                 15  SI 1 YY      0.06697     0.20446
                 16  SI 1 ZZ      0.06697     0.20446
                 17  SI 1 XY      0.11803     0.15539
                 18  SI 1 XZ      0.11803     0.15539
                 19  SI 1 YZ      0.11803     0.15539
                 20  CL 2  S      1.99889     1.99843
                 21  CL 2  S      1.99869     1.98092
                 22  CL 2  X      1.99382     1.97179
                 23  CL 2  Y      1.99382     1.97179
                 24  CL 2  Z      1.99382     1.97179
                 25  CL 2  S      1.34849     0.63537
                 26  CL 2  X      1.20149     1.11357
                 27  CL 2  Y      1.20149     1.11357
                 28  CL 2  Z      1.20149     1.11357
                 29  CL 2  S      0.59247     0.44327
                 30  CL 2  X      0.54569     0.66056
                 31  CL 2  Y      0.54569     0.66056
                 32  CL 2  Z      0.54569     0.66056
                 33  CL 2 XX      0.00474     0.25338
                 34  CL 2 YY      0.00474     0.25338
                 35  CL 2 ZZ      0.00474     0.25338
                 36  CL 2 XY      0.00536     0.00561
                 37  CL 2 XZ      0.00536     0.00561
                 38  CL 2 YZ      0.00536     0.00561
                 39  CL 3  S      1.99889     1.99843
                 40  CL 3  S      1.99869     1.98092
                 41  CL 3  X      1.99382     1.97179
                 42  CL 3  Y      1.99382     1.97179
                 43  CL 3  Z      1.99382     1.97179
                 44  CL 3  S      1.34849     0.63537
                 45  CL 3  X      1.20149     1.11357
                 46  CL 3  Y      1.20149     1.11357
                 47  CL 3  Z      1.20149     1.11357
                 48  CL 3  S      0.59247     0.44327
                 49  CL 3  X      0.54569     0.66056
                 50  CL 3  Y      0.54569     0.66056
                 51  CL 3  Z      0.54569     0.66056
                 52  CL 3 XX      0.00474     0.25338
                 53  CL 3 YY      0.00474     0.25338
                 54  CL 3 ZZ      0.00474     0.25338
                 55  CL 3 XY      0.00536     0.00561
                 56  CL 3 XZ      0.00536     0.00561
                 57  CL 3 YZ      0.00536     0.00561
                 58  CL 4  S      1.99889     1.99843
                 59  CL 4  S      1.99869     1.98092
                 60  CL 4  X      1.99382     1.97179
                 61  CL 4  Y      1.99382     1.97179
                 62  CL 4  Z      1.99382     1.97179
                 63  CL 4  S      1.34849     0.63537
                 64  CL 4  X      1.20149     1.11357
                 65  CL 4  Y      1.20149     1.11357
                 66  CL 4  Z      1.20149     1.11357
                 67  CL 4  S      0.59247     0.44327
                 68  CL 4  X      0.54569     0.66056
                 69  CL 4  Y      0.54569     0.66056
                 70  CL 4  Z      0.54569     0.66056
                 71  CL 4 XX      0.00474     0.25338
                 72  CL 4 YY      0.00474     0.25338
                 73  CL 4 ZZ      0.00474     0.25338
                 74  CL 4 XY      0.00536     0.00561
                 75  CL 4 XZ      0.00536     0.00561
                 76  CL 4 YZ      0.00536     0.00561
                 77  CL 5  S      1.99889     1.99843
                 78  CL 5  S      1.99869     1.98092
                 79  CL 5  X      1.99382     1.97179
                 80  CL 5  Y      1.99382     1.97179
                 81  CL 5  Z      1.99382     1.97179
                 82  CL 5  S      1.34849     0.63537
                 83  CL 5  X      1.20149     1.11357
                 84  CL 5  Y      1.20149     1.11357
                 85  CL 5  Z      1.20149     1.11357
                 86  CL 5  S      0.59247     0.44327
                 87  CL 5  X      0.54569     0.66056
                 88  CL 5  Y      0.54569     0.66056
                 89  CL 5  Z      0.54569     0.66056
                 90  CL 5 XX      0.00474     0.25338
                 91  CL 5 YY      0.00474     0.25338
                 92  CL 5 ZZ      0.00474     0.25338
                 93  CL 5 XY      0.00536     0.00561
                 94  CL 5 XZ      0.00536     0.00561
                 95  CL 5 YZ      0.00536     0.00561
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7775624
        2    0.3637707  16.9421271
        3    0.3637707  -0.0380197  16.9421271
        4    0.3637707  -0.0380197  -0.0380197  16.9421271
        5    0.3637707  -0.0380197  -0.0380197  -0.0380197  16.9421271
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.232645    0.767355        13.709237    0.290763
        2 CL           17.191839   -0.191839        17.072691   -0.072691
        3 CL           17.191839   -0.191839        17.072691   -0.072691
        4 CL           17.191839   -0.191839        17.072691   -0.072691
        5 CL           17.191839   -0.191839        17.072691   -0.072691
    
              -------------------------------
              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  2.033  1.098        1   3  2.033  1.098        1   4  2.033  1.098
        1   5  2.033  1.098
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.391       4.391       0.000
        2 CL                1.090       1.090       0.000
        3 CL                1.090       1.090       0.000
        4 CL                1.090       1.090       0.000
        5 CL                1.090       1.090       0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =        7.7 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        7.7 SECONDS, CPU UTILIZATION IS 100.00%
      $VIB   
              IVIB=   0 IATOM=   0 ICOORD=   0 E=    -2127.0491211531
      0.000000000E+00 0.000000000E+00 0.000000000E+00-4.062385764E-07 4.062385767E-07
      4.062385770E-07 4.062385764E-07-4.062385767E-07 4.062385770E-07 4.062385764E-07
      4.062385767E-07-4.062385770E-07-4.062385764E-07-4.062385767E-07-4.062385770E-07
     -3.612066735E-14-1.264223357E-13 1.806033367E-13
     ......END OF GEOMETRY SEARCH......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =        7.8 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        7.8 SECONDS, CPU UTILIZATION IS 100.00%
    
    
         *********************************************************
         THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT.
         *********************************************************
    
         ---------------------------------
         HESSIAN MATRIX CONTROL PARAMETERS
         ---------------------------------
         METHOD=ANALYTIC   NVIB  =       2   VIBSIZ= 0.01000
         RDHESS=       F   PURIFY=       F   PRTIFC=       F
         VIBANL=       F   DECOMP=       F   PROJCT=       F
         SCLFAC= 1.00000   PRTSCN=       F   NPRT  =       0
         PULCOR=       F   NPUN  =       0   REDOVB=       T
    
         ------------------------------
         CPHF RESPONSE SOLUTION OPTIONS
         ------------------------------
         POLAR  =       F     NWORD  =       0
         CPHF   =AO      
    
         ---------------------------------------------
         1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
         ---------------------------------------------
     ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
     STEP CPU TIME =     0.24 TOTAL CPU TIME =        8.0 (    0.1 MIN)
     TOTAL WALL CLOCK TIME=        8.0 SECONDS, CPU UTILIZATION IS 100.00%
    
         ----------------------------------------------
         TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
         ----------------------------------------------
    
         113030 WORDS REQUIRED,  20000000 WORDS AVAILABLE
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED       1222/       166 BLOCKS.
     THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS      3177
     STEP CPU TIME =     5.46 TOTAL CPU TIME =       13.5 (    0.2 MIN)
     TOTAL WALL CLOCK TIME=       13.5 SECONDS, CPU UTILIZATION IS 100.00%
     ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       13.5 (    0.2 MIN)
     TOTAL WALL CLOCK TIME=       13.5 SECONDS, CPU UTILIZATION IS 100.00%
    
         -------------------------------------------
         COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
         -------------------------------------------
     THE CPHF HAS    2214 INDEPENDENT ORBITAL ROTATIONS.
     SOLVING FOR    6 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
               -FA- WILL USE     77505 WORDS,
               -TA- WILL USE    186845 WORDS,
              -FCK- WILL USE    303746 WORDS,
     -WXY- AND -YA- WILL USE    236694 WORDS,
                   THERE ARE  20000000 WORDS OF REPLICATED MEMORY AVAILABLE.
            TIME FOR -FA-   =        0.015
            TIME FOR -TA-   =        0.020
            TIME FOR -FCK-  =        1.313
     PRECONDITIONED CONJUGATE GRADIENT SOLVER     CONV. TOLERANCE=5.00E-05
                 MAXIMUM          RESPONSES        NONZERO     BLOCKS
     ITER    RESPONSE ERROR        IMPROVED   AO INTEGRALS    SKIPPED
       1       2.85472E-01             6           6896551      19827
       2       1.18052E-01             6           6801082      21225
       3       2.58672E-02             6           6694485      22298
       4       8.57243E-03             6           6499495      23492
       5       1.54128E-03             6           6141999      25118
       6       4.52319E-04             6           5854344      26586
       7       9.72220E-05             6           5379816      28734
       8       2.67972E-05             3           4830822      30993
     THE CPHF HAS CONVERGED AFTER  8 ITERATIONS.
     IT REQUIRED    45 FOCK-LIKE BUILDS TO FIND THE   6 SYMMETRY UNIQUE RESPONSES.
            TIME FOR -YA-   =        6.719
     ...... DONE WITH CPHF CONTRIBUTIONS ......
     STEP CPU TIME =     8.07 TOTAL CPU TIME =       21.5 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       21.5 SECONDS, CPU UTILIZATION IS 100.00%
    
              ---------------
              ENERGY GRADIENT
              ---------------
    
     UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
        1 SI               0.000000000       0.000000000       0.000000000
        2 CL              -0.000000590       0.000000590       0.000000590
        3 CL               0.000000590      -0.000000590       0.000000590
        4 CL               0.000000590       0.000000590      -0.000000590
        5 CL              -0.000000590      -0.000000590      -0.000000590
    
              -------------------------------
              CARTESIAN FORCE CONSTANT MATRIX
              -------------------------------
    
                                       1                          2
                                   SI                         CL        
                              X        Y        Z        X        Y        Z
      1   SI           X 0.309162 0.000000 0.000000-0.077291 0.055810 0.055810
                       Y 0.000000 0.309162 0.000000 0.055810-0.077291-0.055810
                       Z 0.000000 0.000000 0.309162 0.055810-0.055810-0.077291
      2   CL           X-0.077291 0.055810 0.055810 0.088653-0.067842-0.067842
                       Y 0.055810-0.077291-0.055810-0.067842 0.088653 0.067842
                       Z 0.055810-0.055810-0.077291-0.067842 0.067842 0.088653
      3   CL           X-0.077291 0.055810-0.055810-0.007729 0.012032-0.002341
                       Y 0.055810-0.077291 0.055810 0.012032-0.007729 0.002341
                       Z-0.055810 0.055810-0.077291 0.002341-0.002341 0.004096
      4   CL           X-0.077291-0.055810 0.055810-0.007729-0.002341 0.012032
                       Y-0.055810-0.077291 0.055810 0.002341 0.004096-0.002341
                       Z 0.055810 0.055810-0.077291 0.012032 0.002341-0.007729
      5   CL           X-0.077291-0.055810-0.055810 0.004096 0.002341 0.002341
                       Y-0.055810-0.077291-0.055810-0.002341-0.007729-0.012032
                       Z-0.055810-0.055810-0.077291-0.002341-0.012032-0.007729
    
                                       3                          4
                                   CL                         CL        
                              X        Y        Z        X        Y        Z
      3   CL           X 0.088653-0.067842 0.067842 0.004096-0.002341 0.002341
                       Y-0.067842 0.088653-0.067842 0.002341-0.007729 0.012032
                       Z 0.067842-0.067842 0.088653-0.002341 0.012032-0.007729
      4   CL           X 0.004096 0.002341-0.002341 0.088653 0.067842-0.067842
                       Y-0.002341-0.007729 0.012032 0.067842 0.088653-0.067842
                       Z 0.002341 0.012032-0.007729-0.067842-0.067842 0.088653
      5   CL           X-0.007729-0.002341-0.012032-0.007729-0.012032-0.002341
                       Y 0.002341 0.004096 0.002341-0.012032-0.007729-0.002341
                       Z-0.012032-0.002341-0.007729 0.002341 0.002341 0.004096
    
                                       5
                                   CL        
                              X        Y        Z
      5   CL           X 0.088653 0.067842 0.067842
                       Y 0.067842 0.088653 0.067842
                       Z 0.067842 0.067842 0.088653
    
              ------------------------          ----------------
              DIPOLE DERIVATIVE TENSOR          (DEBYE/ANGSTROM)
              ------------------------          ----------------
    
            ATOM                 MU-X           MU-Y           MU-Z
         SI         D/DX    11.581395257    0.000000012    0.000000012
                    D/DY     0.000000012   11.581395257    0.000000012
                    D/DZ     0.000000012    0.000000012   11.581395257
         CL         D/DX    -2.895300324    1.242821263    1.242821263
                    D/DY     1.242821263   -2.895300324   -1.242821263
                    D/DZ     1.242821263   -1.242821263   -2.895300324
         CL         D/DX    -2.895300324    1.242821263   -1.242821263
                    D/DY     1.242821263   -2.895300324    1.242821263
                    D/DZ    -1.242821263    1.242821263   -2.895300324
         CL         D/DX    -2.895300324   -1.242821263    1.242821263
                    D/DY    -1.242821263   -2.895300324    1.242821263
                    D/DZ     1.242821263    1.242821263   -2.895300324
         CL         D/DX    -2.895300324   -1.242821263   -1.242821263
                    D/DY    -1.242821263   -2.895300324   -1.242821263
                    D/DZ    -1.242821263   -1.242821263   -2.895300324
    
              --------------------------------------------------------
              NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
              --------------------------------------------------------
    
              ATOMIC WEIGHTS (AMU)
    
        1     SI               27.97693
        2     CL               34.96885
        3     CL               34.96885
        4     CL               34.96885
        5     CL               34.96885
    
     MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
    
     ANALYZING SYMMETRY OF NORMAL MODES...
     WATCH OUT!! THE COUNTING OF DEGENERATE MODES COUNTS INDIVIDUAL MODES,
     E.G. 2*E MEANS ONE (1) SET OF DEGENERATE E MODES
    
     --- SYMMETRY FOR NORMAL MODES ---
     INCLUDING TRANSLATION AND ROTATION
        1*A1     0*A2     2*E      3*T1     9*T2  
     EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01)
        1*A1     0*A2     2*E      0*T1     6*T2  
    
         FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2,
         REDUCED MASSES IN AMU.
    
                              1           2           3           4           5
           FREQUENCY:         0.14        0.14        0.14        0.54        0.54  
            SYMMETRY:         T2          T2          T2          T1          T1  
        REDUCED MASS:     33.57046    33.57046    33.57046    34.96885    34.96885
        IR INTENSITY:      0.00000     0.00000     0.00000     0.00000     0.00000
    
      1   SI           X  0.07626535  0.00545803 -0.01055731  0.00000000  0.00000000
                       Y -0.00769651  0.07492710 -0.01686250  0.00000000  0.00000000
                       Z  0.00905597  0.01771412  0.07457781  0.00000000  0.00000000
      2   CL           X  0.07626509  0.00545782 -0.01055740 -0.06793047 -0.04572669
                       Y -0.00769662  0.07492688 -0.01686226 -0.00105983 -0.08328961
                       Z  0.00905577  0.01771420  0.07457755 -0.06687064  0.03756293
      3   CL           X  0.07626513  0.00545789 -0.01055708  0.00503199  0.02903416
                       Y -0.00769666  0.07492680 -0.01686258  0.07190262 -0.00852877
                       Z  0.00905612  0.01771391  0.07457758  0.06687064 -0.03756293
      4   CL           X  0.07626506  0.00545813 -0.01055747 -0.00503199 -0.02903416
                       Y -0.00769634  0.07492683 -0.01686262  0.00105983  0.08328961
                       Z  0.00905580  0.01771389  0.07457762 -0.00397215  0.05425545
      5   CL           X  0.07626510  0.00545821 -0.01055715  0.06793047  0.04572669
                       Y -0.00769630  0.07492690 -0.01686230 -0.07190262  0.00852877
                       Z  0.00905609  0.01771423  0.07457751  0.00397215 -0.05425545
    
     TRANS. SAYVETZ    X 12.80128138  0.91614034 -1.77206434  0.00000000  0.00000000
                       Y -1.29187327 12.57665383 -2.83040137  0.00000000  0.00000000
                       Z  1.52006204  2.97334750 12.51802485  0.00000000  0.00000000
                   TOTAL 12.95578365 12.95578365 12.95578365  0.00000000  0.00000000
    
       ROT. SAYVETZ    X  0.00000000  0.00000000  0.00000000 21.98109871-28.48940540
                       Y  0.00000000  0.00000000  0.00000000 19.51614077  5.17935744
                       Z  0.00000000  0.00000000  0.00000000-22.63878981-23.19679487
                   TOTAL  0.00000000  0.00000000  0.00000000 37.10206538 37.10206538
    
                              6           7           8           9          10
           FREQUENCY:         0.54      157.95      157.95      235.46      235.46  
            SYMMETRY:         T1          E           E           T2          T2  
        REDUCED MASS:     34.96885    34.96885    34.96885    33.59091    33.59091
        IR INTENSITY:      0.00000     0.00000     0.00000     0.28284     0.28284
    
      1   SI           X  0.00000000  0.00000000  0.00000000 -0.02904249  0.02512775
                       Y  0.00000000  0.00000000  0.00000000 -0.00983827  0.06949821
                       Z  0.00000000  0.00000000  0.00000000 -0.07019044 -0.02013828
      2   CL           X -0.02106516 -0.06753923 -0.01430382  0.06178726 -0.03955213
                       Y  0.01452367 -0.04615709  0.05133878 -0.02681424 -0.04556338
                       Z -0.03558883 -0.02138214 -0.06564260  0.02747218  0.03506412
      3   CL           X -0.07925223  0.06753923  0.01430382 -0.03640599 -0.06772467
                       Y -0.04366341  0.04615709 -0.05133878  0.07137900 -0.01739084
                       Z  0.03558883 -0.02138214 -0.06564260  0.00060636 -0.02700813
      4   CL           X  0.07925223  0.06753923  0.01430382  0.04802396  0.05767272
                       Y -0.01452367 -0.04615709  0.05133878  0.03074988  0.01776175
                       Z  0.06472857  0.02138214  0.06564260  0.04123548 -0.06216072
      5   CL           X  0.02106516 -0.06753923 -0.01430382 -0.05016928  0.02950018
                       Y  0.04366341  0.04615709 -0.05133878 -0.06744336 -0.01041079
                       Z -0.06472857  0.02138214  0.06564260 -0.01315694  0.07021671
    
     TRANS. SAYVETZ    X  0.00000000  0.00000000  0.00000000  0.00001468 -0.00001270
                       Y  0.00000000  0.00000000  0.00000000  0.00000497 -0.00003512
                       Z  0.00000000  0.00000000  0.00000000  0.00003547  0.00001018
                   TOTAL  0.00000000  0.00000000  0.00000000  0.00003871  0.00003871
    
       ROT. SAYVETZ    X -9.04147859  0.00000000  0.00000000  0.00000000  0.00000000
                       Y 31.12648006  0.00000000  0.00000000  0.00000000  0.00000000
                       Z 18.05428368  0.00000000  0.00000000  0.00000000  0.00000000
                   TOTAL 37.10206538  0.00000000  0.00000000  0.00000000  0.00000000
    
                             11          12          13          14          15
           FREQUENCY:       235.46      442.05      650.20      650.20      650.20  
            SYMMETRY:         T2          A1          T2          T2          T2  
        REDUCED MASS:     33.59091    34.96885    29.95856    29.95856    29.95856
        IR INTENSITY:      0.28284     0.00000     5.82368     5.82368     5.82368
    
      1   SI           X  0.06627281  0.00000000  0.13997810  0.00460165  0.06560553
                       Y -0.03066207  0.00000000 -0.05278033 -0.08418271  0.11851851
                       Z -0.02312374  0.00000000 -0.03923643  0.12965811  0.07462176
      2   CL           X  0.02436628 -0.04881673 -0.04378482  0.00688184  0.02001519
                       Y -0.05639793  0.04881673  0.04130467 -0.00461834 -0.02525218
                       Z -0.06317862  0.04881673  0.04091945 -0.01070056 -0.02400364
      3   CL           X -0.00798279  0.04881673 -0.03032120 -0.03760915 -0.00559059
                       Y -0.02404887 -0.04881673  0.02784105  0.03987265  0.00035359
                       Z  0.07242889  0.04881673 -0.02522384 -0.04116610 -0.00584703
      4   CL           X -0.01852857  0.04881673 -0.02567373  0.03576837 -0.02065335
                       Y  0.06866379  0.04881673 -0.02019115  0.03829364 -0.02215834
                       Z -0.02028377 -0.04881673  0.02280836 -0.03958708  0.01666490
      5   CL           X -0.05087763 -0.04881673 -0.01221011 -0.00872262 -0.04625913
                       Y  0.03631473 -0.04881673 -0.00672753 -0.00619735 -0.04776412
                       Z  0.02953404 -0.04881673 -0.00711276 -0.01227957 -0.04651557
    
     TRANS. SAYVETZ    X -0.00003349  0.00000000  0.00000128  0.00000004  0.00000060
                       Y  0.00001550  0.00000000 -0.00000048 -0.00000077  0.00000109
                       Z  0.00001169  0.00000000 -0.00000036  0.00000119  0.00000068
                   TOTAL  0.00003871  0.00000000  0.00000142  0.00000142  0.00000142
    
       ROT. SAYVETZ    X  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                       Y  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                       Z  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
                   TOTAL  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
    
     REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).
    
     NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
     SUM ON I   M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)
    
         -------------------------------
         THERMOCHEMISTRY AT T=  298.15 K
         -------------------------------
    
     USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
     P=  1.01325E+05 PASCAL.
     ALL FREQUENCIES ARE SCALED BY   1.00000
     THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
       1376.56326  1376.56326  1376.56326
     THE ROTATIONAL SYMMETRY NUMBER IS 12.0
     THE ROTATIONAL CONSTANTS ARE (IN GHZ)
          1.30985     1.30985     1.30985
     THE HARMONIC ZERO POINT ENERGY IS (SCALED BY   1.000)
            0.007780 HARTREE/MOLECULE     1707.467698 CM**-1/MOLECULE 
            4.881900 KCAL/MOL               20.425870 KJ/MOL
    
                   Q               LN Q
     ELEC.     1.00000E+00       0.000000
     TRANS.    8.54761E+07      18.263748
     ROT.      4.81786E+04      10.782671
     VIB.      1.45516E+01       2.677701
     TOT.      5.99253E+13      31.724120
    
                  E         H         G         CV        CP        S
               KJ/MOL    KJ/MOL    KJ/MOL   J/MOL-K   J/MOL-K   J/MOL-K
     ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
     TRANS.     3.718     6.197   -45.275    12.472    20.786   172.638
     ROT.       3.718     3.718   -26.730    12.472    12.472   102.123
     VIB.      29.496    29.496    13.788    55.680    55.680    52.685
     TOTAL     36.933    39.412   -58.216    80.623    88.937   327.446
     VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) =  9070.114 J/MOL
    
                  E         H         G         CV        CP        S
             KCAL/MOL  KCAL/MOL  KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
     ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
     TRANS.     0.889     1.481   -10.821     2.981     4.968    41.262
     ROT.       0.889     0.889    -6.389     2.981     2.981    24.408
     VIB.       7.050     7.050     3.295    13.308    13.308    12.592
     TOTAL      8.827     9.420   -13.914    19.269    21.257    78.262
     VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) =  2167.809 CAL/MOL
     ......END OF NORMAL COORDINATE ANALYSIS......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =       21.5 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       21.5 SECONDS, CPU UTILIZATION IS 100.00%
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       21.5 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       21.5 SECONDS, CPU UTILIZATION IS 100.00%
    
         --------------------------------------------------
         -----     G3(MP2) MP2 OPTIMIZATION
         --------------------------------------------------
    
              -----------------------
              MP2 CONTROL INFORMATION
              -----------------------
              NACORE =        0  NBCORE =        0
              LMOMP2 =        F  AOINTS = DUP     
              METHOD =        2  NWORD  =               0
              MP2PRP =        F  OSPT   = NONE    
              CUTOFF = 1.00E-09  CPHFBS = BASISMO 
              CODE   = IMS     
    
              NUMBER OF CORE -A-  ORBITALS =     0
              NUMBER OF CORE -B-  ORBITALS =     0
              NUMBER OF OCC. -A-  ORBITALS =    41
              NUMBER OF OCC. -B-  ORBITALS =    41
              NUMBER OF MOLECULAR ORBITALS =    95
              NUMBER OF   BASIS  FUNCTIONS =    95
    
    
     **** EFFICIENCY NOTE ****
     THE MP2 TRANSFORMATION CANNOT USE SYMMETRY WHEN THE GROUP IS NON-ABELIAN.
     YOU MAY BE ABLE TO SPEED UP THIS RUN BY USING AN ABELIAN SUBGROUP IN $DATA.
    
    
    
              -----------------------------
              STATIONARY POINT LOCATION RUN
              -----------------------------
    
     OBTAINING INITIAL HESSIAN, HESS=GUESS   
     CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
    
              PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
              METHOD =QA                  UPHESS =BFGS    
              NNEG   =         0          NFRZ   =         0
              NSTEP  =        50          IFOLOW =         1
              HESS   =GUESS               RESTAR =         F
              IHREP  =         0          HSSEND =         F
              NPRT   =         0          NPUN   =         0
              OPTTOL = 1.000E-04          RMIN   = 1.500E-03
              RMAX   = 1.000E-01          RLIM   = 7.000E-02
              DXMAX  = 3.000E-01          PURIFY =         F
              MOVIE  =         F          TRUPD  =         T
              TRMAX  = 5.000E-01          TRMIN  = 5.000E-02
              ITBMAT =         5          STPT   =         F
              STSTEP = 1.000E-02          PROJCT=          T
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   0 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1738526433  -1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433   1.1738526433  -1.1738526433
     CL         17.0  -1.1738526433  -1.1738526433   1.1738526433
     CL         17.0   1.1738526433   1.1738526433   1.1738526433
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =       21.6 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       21.6 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       21.6 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       21.6 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       524.1491603437
         MAXIT =   30     NPUNCH=    1
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    111216 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:      4406 INTEGRALS, T=        0.01
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491211536 -2127.0491211536   0.000000297   0.000000208         707008       1067
       2  1  0    -2127.0491211536     0.0000000001   0.000000231   0.000000115         535623       2177
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.1 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491211536 AFTER   2 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8557  -104.8557  -104.8557  -104.8557   -68.9600
                         A1         T2         T2         T2         A1  
        1  SI 1  S    0.000004   0.000000   0.000000   0.000000   0.996868
        2  SI 1  S   -0.000012   0.000000   0.000000   0.000000   0.012460
        3  SI 1  X    0.000000   0.000000   0.000000   0.000000   0.000000
        4  SI 1  Y    0.000000   0.000000   0.000000   0.000000   0.000000
        5  SI 1  Z    0.000000   0.000000   0.000000   0.000000   0.000000
        6  SI 1  S    0.000217   0.000000   0.000000   0.000000  -0.016914
        7  SI 1  X    0.000000   0.000063   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000  -0.000063   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000  -0.000063   0.000000
       10  SI 1  S   -0.000969   0.000000   0.000000   0.000000   0.001002
       11  SI 1  X    0.000000  -0.000295   0.000000   0.000000   0.000000
       12  SI 1  Y    0.000000   0.000000   0.000295   0.000000   0.000000
       13  SI 1  Z    0.000000   0.000000   0.000000   0.000295   0.000000
       14  SI 1 XX   -0.000023   0.000000   0.000000   0.000000   0.005959
       15  SI 1 YY   -0.000023   0.000000   0.000000   0.000000   0.005959
       16  SI 1 ZZ   -0.000023   0.000000   0.000000   0.000000   0.005959
       17  SI 1 XY    0.000000   0.000000   0.000000  -0.000036   0.000000
       18  SI 1 XZ    0.000000   0.000000  -0.000036   0.000000   0.000000
       19  SI 1 YZ    0.000000   0.000036   0.000000   0.000000   0.000000
       20  CL 2  S    0.498057   0.498057   0.498057   0.498057   0.000003
       21  CL 2  S    0.007315   0.007317   0.007317   0.007317  -0.000004
       22  CL 2  X   -0.000016  -0.000015  -0.000017  -0.000017  -0.000012
       23  CL 2  Y    0.000016   0.000017   0.000015   0.000017   0.000012
       24  CL 2  Z    0.000016   0.000017   0.000017   0.000015   0.000012
       25  CL 2  S   -0.008903  -0.008885  -0.008885  -0.008885   0.000165
       26  CL 2  X    0.000021   0.000017   0.000026   0.000026   0.000030
       27  CL 2  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000030
       28  CL 2  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000030
       29  CL 2  S    0.001035   0.000893   0.000893   0.000893   0.000322
       30  CL 2  X   -0.000078  -0.000022  -0.000058  -0.000058  -0.000172
       31  CL 2  Y    0.000078   0.000058   0.000022   0.000058   0.000172
       32  CL 2  Z    0.000078   0.000058   0.000058   0.000022   0.000172
       33  CL 2 XX    0.003112   0.003114   0.003114   0.003114  -0.000085
       34  CL 2 YY    0.003112   0.003114   0.003114   0.003114  -0.000085
       35  CL 2 ZZ    0.003112   0.003114   0.003114   0.003114  -0.000085
       36  CL 2 XY    0.000000  -0.000001  -0.000001   0.000007   0.000056
       37  CL 2 XZ    0.000000  -0.000001   0.000007  -0.000001   0.000056
       38  CL 2 YZ    0.000000  -0.000007   0.000001   0.000001  -0.000056
       39  CL 3  S    0.498057  -0.498057  -0.498057   0.498057   0.000003
       40  CL 3  S    0.007315  -0.007317  -0.007317   0.007317  -0.000004
       41  CL 3  X    0.000016  -0.000015  -0.000017   0.000017   0.000012
       42  CL 3  Y   -0.000016   0.000017   0.000015  -0.000017  -0.000012
       43  CL 3  Z    0.000016  -0.000017  -0.000017   0.000015   0.000012
       44  CL 3  S   -0.008903   0.008885   0.008885  -0.008885   0.000165
       45  CL 3  X   -0.000021   0.000017   0.000026  -0.000026  -0.000030
       46  CL 3  Y    0.000021  -0.000026  -0.000017   0.000026   0.000030
       47  CL 3  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000030
       48  CL 3  S    0.001035  -0.000893  -0.000893   0.000893   0.000322
       49  CL 3  X    0.000078  -0.000022  -0.000058   0.000058   0.000172
       50  CL 3  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000172
       51  CL 3  Z    0.000078  -0.000058  -0.000058   0.000022   0.000172
       52  CL 3 XX    0.003112  -0.003114  -0.003114   0.003114  -0.000085
       53  CL 3 YY    0.003112  -0.003114  -0.003114   0.003114  -0.000085
       54  CL 3 ZZ    0.003112  -0.003114  -0.003114   0.003114  -0.000085
       55  CL 3 XY    0.000000   0.000001   0.000001   0.000007   0.000056
       56  CL 3 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000056
       57  CL 3 YZ    0.000000  -0.000007   0.000001  -0.000001   0.000056
       58  CL 4  S    0.498057  -0.498057   0.498057  -0.498057   0.000003
       59  CL 4  S    0.007315  -0.007317   0.007317  -0.007317  -0.000004
       60  CL 4  X    0.000016  -0.000015   0.000017  -0.000017   0.000012
       61  CL 4  Y    0.000016  -0.000017   0.000015  -0.000017   0.000012
       62  CL 4  Z   -0.000016   0.000017  -0.000017   0.000015  -0.000012
       63  CL 4  S   -0.008903   0.008885  -0.008885   0.008885   0.000165
       64  CL 4  X   -0.000021   0.000017  -0.000026   0.000026  -0.000030
       65  CL 4  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000030
       66  CL 4  Z    0.000021  -0.000026   0.000026  -0.000017   0.000030
       67  CL 4  S    0.001035  -0.000893   0.000893  -0.000893   0.000322
       68  CL 4  X    0.000078  -0.000022   0.000058  -0.000058   0.000172
       69  CL 4  Y    0.000078  -0.000058   0.000022  -0.000058   0.000172
       70  CL 4  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000172
       71  CL 4 XX    0.003112  -0.003114   0.003114  -0.003114  -0.000085
       72  CL 4 YY    0.003112  -0.003114   0.003114  -0.003114  -0.000085
       73  CL 4 ZZ    0.003112  -0.003114   0.003114  -0.003114  -0.000085
       74  CL 4 XY    0.000000  -0.000001   0.000001   0.000007  -0.000056
       75  CL 4 XZ    0.000000   0.000001   0.000007   0.000001   0.000056
       76  CL 4 YZ    0.000000  -0.000007  -0.000001   0.000001   0.000056
       77  CL 5  S    0.498057   0.498057  -0.498057  -0.498057   0.000003
       78  CL 5  S    0.007315   0.007317  -0.007317  -0.007317  -0.000004
       79  CL 5  X   -0.000016  -0.000015   0.000017   0.000017  -0.000012
       80  CL 5  Y   -0.000016  -0.000017   0.000015   0.000017  -0.000012
       81  CL 5  Z   -0.000016  -0.000017   0.000017   0.000015  -0.000012
       82  CL 5  S   -0.008903  -0.008885   0.008885   0.008885   0.000165
       83  CL 5  X    0.000021   0.000017  -0.000026  -0.000026   0.000030
       84  CL 5  Y    0.000021   0.000026  -0.000017  -0.000026   0.000030
       85  CL 5  Z    0.000021   0.000026  -0.000026  -0.000017   0.000030
       86  CL 5  S    0.001035   0.000893  -0.000893  -0.000893   0.000322
       87  CL 5  X   -0.000078  -0.000022   0.000058   0.000058  -0.000172
       88  CL 5  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000172
       89  CL 5  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000172
       90  CL 5 XX    0.003112   0.003114  -0.003114  -0.003114  -0.000085
       91  CL 5 YY    0.003112   0.003114  -0.003114  -0.003114  -0.000085
       92  CL 5 ZZ    0.003112   0.003114  -0.003114  -0.003114  -0.000085
       93  CL 5 XY    0.000000   0.000001  -0.000001   0.000007  -0.000056
       94  CL 5 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000056
       95  CL 5 YZ    0.000000  -0.000007  -0.000001  -0.000001  -0.000056
    
                          6          7          8          9         10
                      -10.5921   -10.5921   -10.5921   -10.5921    -8.0610
                         T2         T2         T2         A1         T2  
            xxxxxxxxxxxxxxxx
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.20 TOTAL CPU TIME =       21.8 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       21.8 SECONDS, CPU UTILIZATION IS 100.00%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3986.1480601956
                    TWO ELECTRON ENERGY =    1334.9497786982
               NUCLEAR REPULSION ENERGY =     524.1491603437
                                          ------------------
                           TOTAL ENERGY =   -2127.0491211536
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1334.9497786982
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6112.3646736776
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     524.1491603437
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4253.2657346356
                   TOTAL KINETIC ENERGY =    2126.2166134820
                     VIRIAL RATIO (V/T) =       2.0003915441
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000027  -0.000009  -0.000009  -0.000009   1.999943
        2             0.500007   0.500002   0.500002   0.500002   0.000014
        3             0.500007   0.500002   0.500002   0.500002   0.000014
        4             0.500007   0.500002   0.500002   0.500002   0.000014
        5             0.500007   0.500002   0.500002   0.500002   0.000014
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.001097   0.001097   0.001097   0.003411  -0.000146
        2             0.499726   0.499726   0.499726   0.499147   0.500037
        3             0.499726   0.499726   0.499726   0.499147   0.500037
        4             0.499726   0.499726   0.499726   0.499147   0.500037
        5             0.499726   0.499726   0.499726   0.499147   0.500037
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000146  -0.000146   0.000145   0.000189   0.000189
        2             0.500037   0.500037   0.499964   0.499953   0.499953
        3             0.500037   0.500037   0.499964   0.499953   0.499953
        4             0.500037   0.500037   0.499964   0.499953   0.499953
        5             0.500037   0.500037   0.499964   0.499953   0.499953
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000189   0.000000   0.000000   0.000000  -0.000005
        2             0.499953   0.500000   0.500000   0.500000   0.500001
        3             0.499953   0.500000   0.500000   0.500000   0.500001
        4             0.499953   0.500000   0.500000   0.500000   0.500001
        5             0.499953   0.500000   0.500000   0.500000   0.500001
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.000005   2.000584   2.000264   2.000264   2.000264
        2             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        3             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        4             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
        5             0.500001  -0.000146  -0.000066  -0.000066  -0.000066
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.239866   0.120274   0.120274   0.120274   0.656930
        2             0.440034   0.469932   0.469932   0.469932   0.335767
        3             0.440034   0.469932   0.469932   0.469932   0.335767
        4             0.440034   0.469932   0.469932   0.469932   0.335767
        5             0.440034   0.469932   0.469932   0.469932   0.335767
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.470590   0.470590   0.470590   0.060869   0.060869
        2             0.382352   0.382352   0.382352   0.484783   0.484783
        3             0.382352   0.382352   0.382352   0.484783   0.484783
        4             0.382352   0.382352   0.382352   0.484783   0.484783
        5             0.382352   0.382352   0.382352   0.484783   0.484783
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.144429   0.144429   0.144429   0.000000   0.000000
        2             0.463893   0.463893   0.463893   0.500000   0.500000
        3             0.463893   0.463893   0.463893   0.500000   0.500000
        4             0.463893   0.463893   0.463893   0.500000   0.500000
        5             0.463893   0.463893   0.463893   0.500000   0.500000
    
                         41
    
                      2.000000
    
        1             0.000000
        2             0.500000
        3             0.500000
        4             0.500000
        5             0.500000
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99911     1.99858
                  2  SI 1  S      2.00045     1.96320
                  3  SI 1  X      1.99349     1.96499
                  4  SI 1  Y      1.99349     1.96499
                  5  SI 1  Z      1.99349     1.96499
                  6  SI 1  S      0.90338     0.37124
                  7  SI 1  X      0.58133     0.50698
                  8  SI 1  Y      0.58133     0.50698
                  9  SI 1  Z      0.58133     0.50698
                 10  SI 1  S     -0.08127     0.20004
                 11  SI 1  X      0.04385     0.22692
                 12  SI 1  Y      0.04385     0.22692
                 13  SI 1  Z      0.04385     0.22692
                 14  SI 1 XX      0.06697     0.20446
                 15  SI 1 YY      0.06697     0.20446
                 16  SI 1 ZZ      0.06697     0.20446
                 17  SI 1 XY      0.11803     0.15539
                 18  SI 1 XZ      0.11803     0.15539
                 19  SI 1 YZ      0.11803     0.15539
                 20  CL 2  S      1.99889     1.99843
                 21  CL 2  S      1.99869     1.98092
                 22  CL 2  X      1.99382     1.97179
                 23  CL 2  Y      1.99382     1.97179
                 24  CL 2  Z      1.99382     1.97179
                 25  CL 2  S      1.34849     0.63537
                 26  CL 2  X      1.20149     1.11357
                 27  CL 2  Y      1.20149     1.11357
                 28  CL 2  Z      1.20149     1.11357
                 29  CL 2  S      0.59247     0.44327
                 30  CL 2  X      0.54569     0.66056
                 31  CL 2  Y      0.54569     0.66056
                 32  CL 2  Z      0.54569     0.66056
                 33  CL 2 XX      0.00474     0.25338
                 34  CL 2 YY      0.00474     0.25338
                 35  CL 2 ZZ      0.00474     0.25338
                 36  CL 2 XY      0.00536     0.00561
                 37  CL 2 XZ      0.00536     0.00561
                 38  CL 2 YZ      0.00536     0.00561
                 39  CL 3  S      1.99889     1.99843
                 40  CL 3  S      1.99869     1.98092
                 41  CL 3  X      1.99382     1.97179
                 42  CL 3  Y      1.99382     1.97179
                 43  CL 3  Z      1.99382     1.97179
                 44  CL 3  S      1.34849     0.63537
                 45  CL 3  X      1.20149     1.11357
                 46  CL 3  Y      1.20149     1.11357
                 47  CL 3  Z      1.20149     1.11357
                 48  CL 3  S      0.59247     0.44327
                 49  CL 3  X      0.54569     0.66056
                 50  CL 3  Y      0.54569     0.66056
                 51  CL 3  Z      0.54569     0.66056
                 52  CL 3 XX      0.00474     0.25338
                 53  CL 3 YY      0.00474     0.25338
                 54  CL 3 ZZ      0.00474     0.25338
                 55  CL 3 XY      0.00536     0.00561
                 56  CL 3 XZ      0.00536     0.00561
                 57  CL 3 YZ      0.00536     0.00561
                 58  CL 4  S      1.99889     1.99843
                 59  CL 4  S      1.99869     1.98092
                 60  CL 4  X      1.99382     1.97179
                 61  CL 4  Y      1.99382     1.97179
                 62  CL 4  Z      1.99382     1.97179
                 63  CL 4  S      1.34849     0.63537
                 64  CL 4  X      1.20149     1.11357
                 65  CL 4  Y      1.20149     1.11357
                 66  CL 4  Z      1.20149     1.11357
                 67  CL 4  S      0.59247     0.44327
                 68  CL 4  X      0.54569     0.66056
                 69  CL 4  Y      0.54569     0.66056
                 70  CL 4  Z      0.54569     0.66056
                 71  CL 4 XX      0.00474     0.25338
                 72  CL 4 YY      0.00474     0.25338
                 73  CL 4 ZZ      0.00474     0.25338
                 74  CL 4 XY      0.00536     0.00561
                 75  CL 4 XZ      0.00536     0.00561
                 76  CL 4 YZ      0.00536     0.00561
                 77  CL 5  S      1.99889     1.99843
                 78  CL 5  S      1.99869     1.98092
                 79  CL 5  X      1.99382     1.97179
                 80  CL 5  Y      1.99382     1.97179
                 81  CL 5  Z      1.99382     1.97179
                 82  CL 5  S      1.34849     0.63537
                 83  CL 5  X      1.20149     1.11357
                 84  CL 5  Y      1.20149     1.11357
                 85  CL 5  Z      1.20149     1.11357
                 86  CL 5  S      0.59247     0.44327
                 87  CL 5  X      0.54569     0.66056
                 88  CL 5  Y      0.54569     0.66056
                 89  CL 5  Z      0.54569     0.66056
                 90  CL 5 XX      0.00474     0.25338
                 91  CL 5 YY      0.00474     0.25338
                 92  CL 5 ZZ      0.00474     0.25338
                 93  CL 5 XY      0.00536     0.00561
                 94  CL 5 XZ      0.00536     0.00561
                 95  CL 5 YZ      0.00536     0.00561
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7775613
        2    0.3637710  16.9421270
        3    0.3637710  -0.0380198  16.9421270
        4    0.3637710  -0.0380198  -0.0380198  16.9421270
        5    0.3637710  -0.0380198  -0.0380198  -0.0380198  16.9421270
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.232645    0.767355        13.709237    0.290763
        2 CL           17.191839   -0.191839        17.072691   -0.072691
        3 CL           17.191839   -0.191839        17.072691   -0.072691
        4 CL           17.191839   -0.191839        17.072691   -0.072691
        5 CL           17.191839   -0.191839        17.072691   -0.072691
    
              -------------------------------
              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  2.033  1.098        1   3  2.033  1.098        1   4  2.033  1.098
        1   5  2.033  1.098
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.391       4.391       0.000
        2 CL                1.090       1.090       0.000
        3 CL                1.090       1.090       0.000
        4 CL                1.090       1.090       0.000
        5 CL                1.090       1.090       0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =       21.8 (    0.4 MIN)
     TOTAL WALL CLOCK TIME=       21.8 SECONDS, CPU UTILIZATION IS 100.00%
    
     THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF.
    
     -------------------------------   -----------------------------
     MP2 ENERGY GRADIENT CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     -------------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF VIRTUAL ORBITALS             =   54
     NUMBER OF ACTIVE OCCUPIED ORBITALS     =   41
     NUMBER OF ACTIVE VIRTUAL ORBITALS      =   54
     NUMBER OF BASIS FUNCTIONS              =   95
     NUMBER OF BASIS SHELLS                 =   25
     AO INTEGRAL THRESHOLD                  = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 2.77E-11
       REQUIRED DISK =       251 MBYTES/PROCESSOR
    
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     BEGINNING    1ST SHELL LOOP...
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS ....
     STEP CPU TIME =     5.63 TOTAL CPU TIME =       27.4 (    0.5 MIN)
     TOTAL WALL CLOCK TIME=       27.4 SECONDS, CPU UTILIZATION IS 100.00%
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.0491211536
                   E(1)=         0.0
                   E(2)=        -0.6457402913
                 E(MP2)=     -2127.6948614449
     .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY ....
     STEP CPU TIME =    11.88 TOTAL CPU TIME =       39.3 (    0.7 MIN)
     TOTAL WALL CLOCK TIME=       39.3 SECONDS, CPU UTILIZATION IS 100.00%
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT ....
     STEP CPU TIME =     8.99 TOTAL CPU TIME =       48.3 (    0.8 MIN)
     TOTAL WALL CLOCK TIME=       48.3 SECONDS, CPU UTILIZATION IS 100.00%
     .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT ....
     STEP CPU TIME =     1.57 TOTAL CPU TIME =       49.9 (    0.8 MIN)
     TOTAL WALL CLOCK TIME=       49.9 SECONDS, CPU UTILIZATION IS 100.00%
     CYCLE  1  Z-VECTOR ERROR= -0.118005E-01
     CYCLE  2  Z-VECTOR ERROR=  0.140240E-02
     CYCLE  3  Z-VECTOR ERROR= -0.197467E-03
     CYCLE  4  Z-VECTOR ERROR=  0.436542E-04
     CYCLE  5  Z-VECTOR ERROR= -0.598221E-05
     CYCLE  6  Z-VECTOR ERROR=  0.627899E-06
     CYCLE  7  Z-VECTOR ERROR= -0.598888E-07
     CYCLE  8  Z-VECTOR ERROR=  0.569691E-08
     CYCLE  9  Z-VECTOR ERROR= -0.679737E-09
     CYCLE 10  Z-VECTOR ERROR=  0.842189E-10
     .... DONE WITH RESPONSE EQUATIONS AND DENSITY ....
     STEP CPU TIME =     5.20 TOTAL CPU TIME =       55.1 (    0.9 MIN)
     TOTAL WALL CLOCK TIME=       55.1 SECONDS, CPU UTILIZATION IS 100.00%
    
     MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE
      2.0000 2.0000 2.0000 2.0000 2.0000 1.9998 1.9998 1.9998 1.9998 1.9998
      1.9998 1.9998 1.9998 1.9998 1.9998 1.9998 1.9998 1.9997 1.9997 1.9997
      1.9997 1.9996 1.9996 1.9996 1.9996 1.9889 1.9871 1.9871 1.9871 1.9710
      1.9710 1.9710 1.9704 1.9704 1.9675 1.9675 1.9675 1.9670 1.9612 1.9612
      1.9612 0.0348 0.0258 0.0258 0.0258 0.0164 0.0164 0.0159 0.0159 0.0159
      0.0107 0.0107 0.0107 0.0105 0.0105 0.0104 0.0104 0.0104 0.0103 0.0103
      0.0103 0.0101 0.0099 0.0099 0.0099 0.0091 0.0091 0.0071 0.0071 0.0071
      0.0069 0.0069 0.0069 0.0056 0.0054 0.0054 0.0054 0.0020 0.0020 0.0020
      0.0020 0.0020 0.0020 0.0013 0.0013 0.0013 0.0004 0.0004 0.0003 0.0003
      0.0003 0.0002 0.0002 0.0002 0.0001
     THERE ARE    81.5521 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS.
     THERE ARE     0.4479 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS.
     THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED.
    
     BEGINNING ONE ELECTRON GRADIENT...
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.07 TOTAL CPU TIME =       55.1 (    0.9 MIN)
     TOTAL WALL CLOCK TIME=       55.1 SECONDS, CPU UTILIZATION IS 100.00%
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED      72124/     28822 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS    100304
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =    17.42 TOTAL CPU TIME =       72.6 (    1.2 MIN)
     TOTAL WALL CLOCK TIME=       72.6 SECONDS, CPU UTILIZATION IS 100.00%
    
         -------------------------------------------------
         MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION
              USING THE RESPONSE (OR RELAXED) DENSITY
         -------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3986.0211407371
                    TWO ELECTRON ENERGY =    1334.1771189485
               NUCLEAR REPULSION ENERGY =     524.1491603437
                                          ------------------
                           TOTAL ENERGY =   -2127.6948614449
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1334.1771189485
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6112.3336415536
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     524.1491603437
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4254.0073622613
                   TOTAL KINETIC ENERGY =    2126.3125008164
                     VIRIAL RATIO (V/T) =       2.0006501211
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99910     1.99858
                  2  SI 1  S      1.99926     1.96320
                  3  SI 1  X      1.99155     1.96365
                  4  SI 1  Y      1.99155     1.96365
                  5  SI 1  Z      1.99155     1.96365
                  6  SI 1  S      0.94988     0.38531
                  7  SI 1  X      0.59568     0.51709
                  8  SI 1  Y      0.59568     0.51709
                  9  SI 1  Z      0.59568     0.51709
                 10  SI 1  S     -0.04730     0.20361
                 11  SI 1  X      0.07836     0.23726
                 12  SI 1  Y      0.07836     0.23726
                 13  SI 1  Z      0.07836     0.23726
                 14  SI 1 XX      0.06705     0.21280
                 15  SI 1 YY      0.06705     0.21280
                 16  SI 1 ZZ      0.06705     0.21280
                 17  SI 1 XY      0.11665     0.15607
                 18  SI 1 XZ      0.11665     0.15607
                 19  SI 1 YZ      0.11665     0.15607
                 20  CL 2  S      1.99888     1.99842
                 21  CL 2  S      1.99820     1.98049
                 22  CL 2  X      1.99295     1.97067
                 23  CL 2  Y      1.99295     1.97067
                 24  CL 2  Z      1.99295     1.97067
                 25  CL 2  S      1.37504     0.64128
                 26  CL 2  X      1.18846     1.10084
                 27  CL 2  Y      1.18846     1.10084
                 28  CL 2  Z      1.18846     1.10084
                 29  CL 2  S      0.56768     0.43833
                 30  CL 2  X      0.52959     0.64988
                 31  CL 2  Y      0.52959     0.64988
                 32  CL 2  Z      0.52959     0.64988
                 33  CL 2 XX      0.00721     0.25978
                 34  CL 2 YY      0.00721     0.25978
                 35  CL 2 ZZ      0.00721     0.25978
                 36  CL 2 XY      0.01446     0.01504
                 37  CL 2 XZ      0.01446     0.01504
                 38  CL 2 YZ      0.01446     0.01504
                 39  CL 3  S      1.99888     1.99842
                 40  CL 3  S      1.99820     1.98049
                 41  CL 3  X      1.99295     1.97067
                 42  CL 3  Y      1.99295     1.97067
                 43  CL 3  Z      1.99295     1.97067
                 44  CL 3  S      1.37504     0.64128
                 45  CL 3  X      1.18846     1.10084
                 46  CL 3  Y      1.18846     1.10084
                 47  CL 3  Z      1.18846     1.10084
                 48  CL 3  S      0.56768     0.43833
                 49  CL 3  X      0.52959     0.64988
                 50  CL 3  Y      0.52959     0.64988
                 51  CL 3  Z      0.52959     0.64988
                 52  CL 3 XX      0.00721     0.25978
                 53  CL 3 YY      0.00721     0.25978
                 54  CL 3 ZZ      0.00721     0.25978
                 55  CL 3 XY      0.01446     0.01504
                 56  CL 3 XZ      0.01446     0.01504
                 57  CL 3 YZ      0.01446     0.01504
                 58  CL 4  S      1.99888     1.99842
                 59  CL 4  S      1.99820     1.98049
                 60  CL 4  X      1.99295     1.97067
                 61  CL 4  Y      1.99295     1.97067
                 62  CL 4  Z      1.99295     1.97067
                 63  CL 4  S      1.37504     0.64128
                 64  CL 4  X      1.18846     1.10084
                 65  CL 4  Y      1.18846     1.10084
                 66  CL 4  Z      1.18846     1.10084
                 67  CL 4  S      0.56768     0.43833
                 68  CL 4  X      0.52959     0.64988
                 69  CL 4  Y      0.52959     0.64988
                 70  CL 4  Z      0.52959     0.64988
                 71  CL 4 XX      0.00721     0.25978
                 72  CL 4 YY      0.00721     0.25978
                 73  CL 4 ZZ      0.00721     0.25978
                 74  CL 4 XY      0.01446     0.01504
                 75  CL 4 XZ      0.01446     0.01504
                 76  CL 4 YZ      0.01446     0.01504
                 77  CL 5  S      1.99888     1.99842
                 78  CL 5  S      1.99820     1.98049
                 79  CL 5  X      1.99295     1.97067
                 80  CL 5  Y      1.99295     1.97067
                 81  CL 5  Z      1.99295     1.97067
                 82  CL 5  S      1.37504     0.64128
                 83  CL 5  X      1.18846     1.10084
                 84  CL 5  Y      1.18846     1.10084
                 85  CL 5  Z      1.18846     1.10084
                 86  CL 5  S      0.56768     0.43833
                 87  CL 5  X      0.52959     0.64988
                 88  CL 5  Y      0.52959     0.64988
                 89  CL 5  Z      0.52959     0.64988
                 90  CL 5 XX      0.00721     0.25978
                 91  CL 5 YY      0.00721     0.25978
                 92  CL 5 ZZ      0.00721     0.25978
                 93  CL 5 XY      0.01446     0.01504
                 94  CL 5 XZ      0.01446     0.01504
                 95  CL 5 YZ      0.01446     0.01504
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   12.0868036
        2    0.3404964  16.9205595
        3    0.3404964  -0.0410844  16.9205595
        4    0.3404964  -0.0410844  -0.0410844  16.9205595
        5    0.3404964  -0.0410844  -0.0410844  -0.0410844  16.9205595
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.448789    0.551211        13.811287    0.188713
        2 CL           17.137803   -0.137803        17.047178   -0.047178
        3 CL           17.137803   -0.137803        17.047178   -0.047178
        4 CL           17.137803   -0.137803        17.047178   -0.047178
        5 CL           17.137803   -0.137803        17.047178   -0.047178
    
              -------------------------------
              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  2.033  1.093        1   3  2.033  1.093        1   4  2.033  1.093
        1   5  2.033  1.093
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.647       4.372       0.275
        2 CL                1.469       1.094       0.374
        3 CL                1.469       1.094       0.374
        4 CL                1.469       1.094       0.374
        5 CL                1.469       1.094       0.374
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =       72.6 (    1.2 MIN)
     TOTAL WALL CLOCK TIME=       72.6 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  0     ENERGY=   -2127.6948614
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0010305    -0.0010305    -0.0010305
        3  CL          17.0    -0.0010305     0.0010305    -0.0010305
        4  CL          17.0    -0.0010305    -0.0010305     0.0010305
        5  CL          17.0     0.0010305     0.0010305     0.0010305
    
              MAXIMUM GRADIENT = 0.0010305    RMS GRADIENT = 0.0009217
    
     NSERCH:   0  E=    -2127.6948614449  GRAD. MAX=  0.0010305  R.M.S.=  0.0009217
    
              FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.006294
              RADIUS OF STEP TAKEN=   0.00629  CURRENT TRUST RADIUS=   0.30000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   1 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1728912363   1.1728912363   1.1728912363
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1728912363  -1.1728912363  -1.1728912363
     CL         17.0  -1.1728912363   1.1728912363  -1.1728912363
     CL         17.0  -1.1728912363  -1.1728912363   1.1728912363
     CL         17.0   1.1728912363   1.1728912363   1.1728912363
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0315072 *  2.0315072 *  2.0315072 *  2.0315072 *
       2 CL      2.0315072 *  0.0000000    3.3174374    3.3174374    3.3174374  
       3 CL      2.0315072 *  3.3174374    0.0000000    3.3174374    3.3174374  
       4 CL      2.0315072 *  3.3174374    3.3174374    0.0000000    3.3174374  
       5 CL      2.0315072 *  3.3174374    3.3174374    3.3174374    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =       72.6 (    1.2 MIN)
     TOTAL WALL CLOCK TIME=       72.6 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =       72.6 (    1.2 MIN)
     TOTAL WALL CLOCK TIME=       72.6 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0491143818 -2127.0491143818   0.000997381   0.000491071         707347       1062
       2  1  0    -2127.0491158000    -0.0000014182   0.000422996   0.000281149         663941       1537
       3  2  0    -2127.0491159763    -0.0000001762   0.000063885   0.000045768         652992       1597
       4  3  0    -2127.0491160065    -0.0000000303   0.000029002   0.000018171         640101       1666
       5  4  0    -2127.0491160078    -0.0000000013   0.000003724   0.000002086         615685       1785
       6  5  0    -2127.0491160081    -0.0000000003   0.000001308   0.000000550         589351       1897
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0491160081 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.51 TOTAL CPU TIME =       73.1 (    1.2 MIN)
     TOTAL WALL CLOCK TIME=       73.1 SECONDS, CPU UTILIZATION IS 100.00%
    
     THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF.
    
     -------------------------------   -----------------------------
     MP2 ENERGY GRADIENT CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     -------------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF VIRTUAL ORBITALS             =   54
     NUMBER OF ACTIVE OCCUPIED ORBITALS     =   41
     NUMBER OF ACTIVE VIRTUAL ORBITALS      =   54
     NUMBER OF BASIS FUNCTIONS              =   95
     NUMBER OF BASIS SHELLS                 =   25
     AO INTEGRAL THRESHOLD                  = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 2.76E-11
       REQUIRED DISK =       251 MBYTES/PROCESSOR
    
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     BEGINNING    1ST SHELL LOOP...
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS ....
     STEP CPU TIME =     5.59 TOTAL CPU TIME =       78.7 (    1.3 MIN)
     TOTAL WALL CLOCK TIME=       78.7 SECONDS, CPU UTILIZATION IS 100.00%
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.0491160081
                   E(1)=         0.0
                   E(2)=        -0.6457631068
                 E(MP2)=     -2127.6948791149
     .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY ....
     STEP CPU TIME =    13.28 TOTAL CPU TIME =       92.0 (    1.5 MIN)
     TOTAL WALL CLOCK TIME=       92.0 SECONDS, CPU UTILIZATION IS 100.00%
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT ....
     STEP CPU TIME =     9.12 TOTAL CPU TIME =      101.1 (    1.7 MIN)
     TOTAL WALL CLOCK TIME=      101.1 SECONDS, CPU UTILIZATION IS 100.00%
     .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT ....
     STEP CPU TIME =     1.57 TOTAL CPU TIME =      102.7 (    1.7 MIN)
     TOTAL WALL CLOCK TIME=      102.7 SECONDS, CPU UTILIZATION IS 100.00%
     CYCLE  1  Z-VECTOR ERROR= -0.117716E-01
     CYCLE  2  Z-VECTOR ERROR=  0.140014E-02
     CYCLE  3  Z-VECTOR ERROR= -0.195978E-03
     CYCLE  4  Z-VECTOR ERROR=  0.433796E-04
     CYCLE  5  Z-VECTOR ERROR= -0.596677E-05
     CYCLE  6  Z-VECTOR ERROR=  0.626776E-06
     CYCLE  7  Z-VECTOR ERROR= -0.596665E-07
     CYCLE  8  Z-VECTOR ERROR=  0.563338E-08
     CYCLE  9  Z-VECTOR ERROR= -0.668411E-09
     CYCLE 10  Z-VECTOR ERROR=  0.833927E-10
     .... DONE WITH RESPONSE EQUATIONS AND DENSITY ....
     STEP CPU TIME =     5.19 TOTAL CPU TIME =      107.8 (    1.8 MIN)
     TOTAL WALL CLOCK TIME=      107.8 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =      107.9 (    1.8 MIN)
     TOTAL WALL CLOCK TIME=      107.9 SECONDS, CPU UTILIZATION IS 100.00%
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED      72124/     28762 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS    100364
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =    17.44 TOTAL CPU TIME =      125.3 (    2.1 MIN)
     TOTAL WALL CLOCK TIME=      125.3 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  1     ENERGY=   -2127.6948791
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0     0.0005911    -0.0005911    -0.0005911
        3  CL          17.0    -0.0005911     0.0005911    -0.0005911
        4  CL          17.0    -0.0005911    -0.0005911     0.0005911
        5  CL          17.0     0.0005911     0.0005911     0.0005911
    
              MAXIMUM GRADIENT = 0.0005911    RMS GRADIENT = 0.0005287
    
     NSERCH:   1  E=    -2127.6948791149  GRAD. MAX=  0.0005911  R.M.S.=  0.0005287
    
              HESSIAN UPDATED USING THE BFGS FORMULA
                 ACTUAL ENERGY CHANGE WAS  -0.0000176700
              PREDICTED ENERGY CHANGE WAS  -0.0000112333 RATIO=  1.573
              MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
                   NR STEP HAS LENGTH         =   0.008467
              RADIUS OF STEP TAKEN=   0.00847  CURRENT TRUST RADIUS=   0.05000
    
     BEGINNING GEOMETRY SEARCH POINT NSERCH=   2 ...
    
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977815   1.1715977815   1.1715977815
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977815  -1.1715977815  -1.1715977815
     CL         17.0  -1.1715977815   1.1715977815  -1.1715977815
     CL         17.0  -1.1715977815  -1.1715977815   1.1715977815
     CL         17.0   1.1715977815   1.1715977815   1.1715977815
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0292669 *  2.0292669 *  2.0292669 *  2.0292669 *
       2 CL      2.0292669 *  0.0000000    3.3137789    3.3137789    3.3137789  
       3 CL      2.0292669 *  3.3137789    0.0000000    3.3137789    3.3137789  
       4 CL      2.0292669 *  3.3137789    3.3137789    0.0000000    3.3137789  
       5 CL      2.0292669 *  3.3137789    3.3137789    3.3137789    0.0000000  
    
      * ... LESS THAN  3.000
    
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =      125.3 (    2.1 MIN)
     TOTAL WALL CLOCK TIME=      125.3 SECONDS, CPU UTILIZATION IS 100.00%
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      125.3 (    2.1 MIN)
     TOTAL WALL CLOCK TIME=      125.3 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
         DENSITY MATRIX CONV=  2.00E-05
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
              * * *   INITIATING DIIS PROCEDURE   * * *
       1  0  0    -2127.0490898414 -2127.0490898414   0.001352174   0.000660623         707812       1061
       2  1  0    -2127.0490924135    -0.0000025721   0.000570331   0.000378422         666955       1507
       3  2  0    -2127.0490927339    -0.0000003204   0.000085913   0.000061686         657675       1574
       4  3  0    -2127.0490927890    -0.0000000551   0.000038962   0.000024375         644586       1642
       5  4  0    -2127.0490927913    -0.0000000023   0.000005018   0.000002812         623008       1745
       6  5  0    -2127.0490927916    -0.0000000003   0.000001760   0.000000741         595505       1866
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.5 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0490927916 AFTER   6 ITERATIONS
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.51 TOTAL CPU TIME =      125.8 (    2.1 MIN)
     TOTAL WALL CLOCK TIME=      125.8 SECONDS, CPU UTILIZATION IS 100.00%
    
     THE USE OF POINT GROUP SYMMETRY HAS BEEN TURNED OFF.
    
     -------------------------------   -----------------------------
     MP2 ENERGY GRADIENT CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     -------------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF VIRTUAL ORBITALS             =   54
     NUMBER OF ACTIVE OCCUPIED ORBITALS     =   41
     NUMBER OF ACTIVE VIRTUAL ORBITALS      =   54
     NUMBER OF BASIS FUNCTIONS              =   95
     NUMBER OF BASIS SHELLS                 =   25
     AO INTEGRAL THRESHOLD                  = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 2.75E-11
       REQUIRED DISK =       251 MBYTES/PROCESSOR
    
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     BEGINNING    1ST SHELL LOOP...
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS ....
     STEP CPU TIME =     5.60 TOTAL CPU TIME =      131.4 (    2.2 MIN)
     TOTAL WALL CLOCK TIME=      131.4 SECONDS, CPU UTILIZATION IS 100.00%
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.0490927916
                   E(1)=         0.0
                   E(2)=        -0.6457949216
                 E(MP2)=     -2127.6948877131
     .... DONE WITH 4TH INDEX TRANSFORMATION AND ENERGY ....
     STEP CPU TIME =    14.71 TOTAL CPU TIME =      146.2 (    2.4 MIN)
     TOTAL WALL CLOCK TIME=      146.2 SECONDS, CPU UTILIZATION IS 100.00%
     .... DONE WITH 1ST THREE INDEX TRANSFORMATIONS FOR GRADIENT ....
     STEP CPU TIME =     9.18 TOTAL CPU TIME =      155.3 (    2.6 MIN)
     TOTAL WALL CLOCK TIME=      155.3 SECONDS, CPU UTILIZATION IS 100.00%
     .... DONE WITH 4TH INDEX TRANSFORMATION FOR GRADIENT ....
     STEP CPU TIME =     1.57 TOTAL CPU TIME =      156.9 (    2.6 MIN)
     TOTAL WALL CLOCK TIME=      156.9 SECONDS, CPU UTILIZATION IS 100.00%
     CYCLE  1  Z-VECTOR ERROR= -0.117329E-01
     CYCLE  2  Z-VECTOR ERROR=  0.139711E-02
     CYCLE  3  Z-VECTOR ERROR= -0.193990E-03
     CYCLE  4  Z-VECTOR ERROR=  0.430078E-04
     CYCLE  5  Z-VECTOR ERROR= -0.594601E-05
     CYCLE  6  Z-VECTOR ERROR=  0.625249E-06
     CYCLE  7  Z-VECTOR ERROR= -0.593679E-07
     CYCLE  8  Z-VECTOR ERROR=  0.554950E-08
     CYCLE  9  Z-VECTOR ERROR= -0.653220E-09
     CYCLE 10  Z-VECTOR ERROR=  0.822486E-10
     .... DONE WITH RESPONSE EQUATIONS AND DENSITY ....
     STEP CPU TIME =     5.18 TOTAL CPU TIME =      162.1 (    2.7 MIN)
     TOTAL WALL CLOCK TIME=      162.1 SECONDS, CPU UTILIZATION IS 100.00%
     ..... END OF 1-ELECTRON GRADIENT ......
     STEP CPU TIME =     0.04 TOTAL CPU TIME =      162.1 (    2.7 MIN)
     TOTAL WALL CLOCK TIME=      162.1 SECONDS, CPU UTILIZATION IS 100.00%
     THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED      72124/     28582 BLOCKS.
     THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS    100544
     MAXIMUM MEMORY USED DURING MP2 GRADIENT=     3996027 WORDS, OR       4 MWORDS.
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =    17.45 TOTAL CPU TIME =      179.6 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      179.6 SECONDS, CPU UTILIZATION IS 100.00%
    
              NSERCH=  2     ENERGY=   -2127.6948877
    
                                     -----------------------
                                     GRADIENT (HARTREE/BOHR)
                                     -----------------------
            ATOM     ZNUC       DE/DX         DE/DY         DE/DZ
     --------------------------------------------------------------
        1  SI          14.0     0.0000000     0.0000000     0.0000000
        2  CL          17.0    -0.0000054     0.0000054     0.0000054
        3  CL          17.0     0.0000054    -0.0000054     0.0000054
        4  CL          17.0     0.0000054     0.0000054    -0.0000054
        5  CL          17.0    -0.0000054    -0.0000054    -0.0000054
    
              MAXIMUM GRADIENT = 0.0000054    RMS GRADIENT = 0.0000048
    
     NSERCH:   2  E=    -2127.6948877131  GRAD. MAX=  0.0000054  R.M.S.=  0.0000048
    
    
          ***** EQUILIBRIUM GEOMETRY LOCATED *****
     COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977815   1.1715977815   1.1715977815
     COORDINATES OF ALL ATOMS ARE (ANGS)
       ATOM   CHARGE       X              Y              Z
     ------------------------------------------------------------
     SI         14.0   0.0000000000   0.0000000000   0.0000000000
     CL         17.0   1.1715977815  -1.1715977815  -1.1715977815
     CL         17.0  -1.1715977815   1.1715977815  -1.1715977815
     CL         17.0  -1.1715977815  -1.1715977815   1.1715977815
     CL         17.0   1.1715977815   1.1715977815   1.1715977815
    
              INTERNUCLEAR DISTANCES (ANGS.)
              ------------------------------
    
                    1 SI         2 CL         3 CL         4 CL         5 CL    
    
       1 SI      0.0000000    2.0292669 *  2.0292669 *  2.0292669 *  2.0292669 *
       2 CL      2.0292669 *  0.0000000    3.3137789    3.3137789    3.3137789  
       3 CL      2.0292669 *  3.3137789    0.0000000    3.3137789    3.3137789  
       4 CL      2.0292669 *  3.3137789    3.3137789    0.0000000    3.3137789  
       5 CL      2.0292669 *  3.3137789    3.3137789    3.3137789    0.0000000  
    
      * ... LESS THAN  3.000
    
    
              NUCLEAR ENERGY    =      525.1579399116
              ELECTRONIC ENERGY =    -2652.2070327032
              TOTAL ENERGY      =    -2127.6948877131
    
              ------------------
              MOLECULAR ORBITALS
              ------------------
    
                          1          2          3          4          5
                     -104.8553  -104.8553  -104.8553  -104.8553   -68.9586
                         A1         T2         T2         T2         A1  
        1  SI 1  S   -0.000004   0.000000   0.000000   0.000000  -0.996867
        2  SI 1  S    0.000012   0.000000   0.000000   0.000000  -0.012461
        3  SI 1  X    0.000000  -0.000001   0.000000   0.000000   0.000000
        4  SI 1  Y    0.000000   0.000000  -0.000001   0.000000   0.000000
        5  SI 1  Z    0.000000   0.000000   0.000000  -0.000001   0.000000
        6  SI 1  S   -0.000219   0.000000   0.000000   0.000000   0.016922
        7  SI 1  X    0.000000  -0.000063   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000  -0.000063   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000  -0.000063   0.000000
       10  SI 1  S    0.000971   0.000000   0.000000   0.000000  -0.000990
       11  SI 1  X    0.000000   0.000296   0.000000   0.000000   0.000000
       12  SI 1  Y    0.000000   0.000000   0.000296   0.000000   0.000000
       13  SI 1  Z    0.000000   0.000000   0.000000   0.000296   0.000000
       14  SI 1 XX    0.000024   0.000000   0.000000   0.000000  -0.005962
       15  SI 1 YY    0.000024   0.000000   0.000000   0.000000  -0.005962
       16  SI 1 ZZ    0.000024   0.000000   0.000000   0.000000  -0.005962
       17  SI 1 XY    0.000000   0.000000   0.000000  -0.000035   0.000000
       18  SI 1 XZ    0.000000   0.000000  -0.000035   0.000000   0.000000
       19  SI 1 YZ    0.000000  -0.000035   0.000000   0.000000   0.000000
       20  CL 2  S   -0.498057  -0.498057   0.498057   0.498057  -0.000003
       21  CL 2  S   -0.007315  -0.007317   0.007317   0.007317   0.000004
       22  CL 2  X    0.000016   0.000014  -0.000017  -0.000017   0.000012
       23  CL 2  Y   -0.000016  -0.000017   0.000014   0.000017  -0.000012
       24  CL 2  Z   -0.000016  -0.000017   0.000017   0.000014  -0.000012
       25  CL 2  S    0.008903   0.008885  -0.008885  -0.008885  -0.000165
       26  CL 2  X   -0.000021  -0.000017   0.000026   0.000026  -0.000031
       27  CL 2  Y    0.000021   0.000026  -0.000017  -0.000026   0.000031
       28  CL 2  Z    0.000021   0.000026  -0.000026  -0.000017   0.000031
       29  CL 2  S   -0.001037  -0.000894   0.000894   0.000894  -0.000327
       30  CL 2  X    0.000078   0.000022  -0.000058  -0.000058   0.000174
       31  CL 2  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000174
       32  CL 2  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000174
       33  CL 2 XX   -0.003112  -0.003114   0.003114   0.003114   0.000086
       34  CL 2 YY   -0.003112  -0.003114   0.003114   0.003114   0.000086
       35  CL 2 ZZ   -0.003112  -0.003114   0.003114   0.003114   0.000086
       36  CL 2 XY    0.000000   0.000001  -0.000001   0.000007  -0.000057
       37  CL 2 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000057
       38  CL 2 YZ    0.000000   0.000007   0.000001   0.000001   0.000057
       39  CL 3  S   -0.498057   0.498057  -0.498057   0.498057  -0.000003
       40  CL 3  S   -0.007315   0.007317  -0.007317   0.007317   0.000004
       41  CL 3  X   -0.000016   0.000014  -0.000017   0.000017  -0.000012
       42  CL 3  Y    0.000016  -0.000017   0.000014  -0.000017   0.000012
       43  CL 3  Z   -0.000016   0.000017  -0.000017   0.000014  -0.000012
       44  CL 3  S    0.008903  -0.008885   0.008885  -0.008885  -0.000165
       45  CL 3  X    0.000021  -0.000017   0.000026  -0.000026   0.000031
       46  CL 3  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000031
       47  CL 3  Z    0.000021  -0.000026   0.000026  -0.000017   0.000031
       48  CL 3  S   -0.001037   0.000894  -0.000894   0.000894  -0.000327
       49  CL 3  X   -0.000078   0.000022  -0.000058   0.000058  -0.000174
       50  CL 3  Y    0.000078  -0.000058   0.000022  -0.000058   0.000174
       51  CL 3  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000174
       52  CL 3 XX   -0.003112   0.003114  -0.003114   0.003114   0.000086
       53  CL 3 YY   -0.003112   0.003114  -0.003114   0.003114   0.000086
       54  CL 3 ZZ   -0.003112   0.003114  -0.003114   0.003114   0.000086
       55  CL 3 XY    0.000000  -0.000001   0.000001   0.000007  -0.000057
       56  CL 3 XZ    0.000000   0.000001   0.000007   0.000001   0.000057
       57  CL 3 YZ    0.000000   0.000007   0.000001  -0.000001  -0.000057
       58  CL 4  S   -0.498057   0.498057   0.498057  -0.498057  -0.000003
       59  CL 4  S   -0.007315   0.007317   0.007317  -0.007317   0.000004
       60  CL 4  X   -0.000016   0.000014   0.000017  -0.000017  -0.000012
       61  CL 4  Y   -0.000016   0.000017   0.000014  -0.000017  -0.000012
       62  CL 4  Z    0.000016  -0.000017  -0.000017   0.000014   0.000012
       63  CL 4  S    0.008903  -0.008885  -0.008885   0.008885  -0.000165
       64  CL 4  X    0.000021  -0.000017  -0.000026   0.000026   0.000031
       65  CL 4  Y    0.000021  -0.000026  -0.000017   0.000026   0.000031
       66  CL 4  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000031
       67  CL 4  S   -0.001037   0.000894   0.000894  -0.000894  -0.000327
       68  CL 4  X   -0.000078   0.000022   0.000058  -0.000058  -0.000174
       69  CL 4  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000174
       70  CL 4  Z    0.000078  -0.000058  -0.000058   0.000022   0.000174
       71  CL 4 XX   -0.003112   0.003114   0.003114  -0.003114   0.000086
       72  CL 4 YY   -0.003112   0.003114   0.003114  -0.003114   0.000086
       73  CL 4 ZZ   -0.003112   0.003114   0.003114  -0.003114   0.000086
       74  CL 4 XY    0.000000   0.000001   0.000001   0.000007   0.000057
       75  CL 4 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000057
       76  CL 4 YZ    0.000000   0.000007  -0.000001   0.000001  -0.000057
       77  CL 5  S   -0.498057  -0.498057  -0.498057  -0.498057  -0.000003
       78  CL 5  S   -0.007315  -0.007317  -0.007317  -0.007317   0.000004
       79  CL 5  X    0.000016   0.000014   0.000017   0.000017   0.000012
       80  CL 5  Y    0.000016   0.000017   0.000014   0.000017   0.000012
       81  CL 5  Z    0.000016   0.000017   0.000017   0.000014   0.000012
       82  CL 5  S    0.008903   0.008885   0.008885   0.008885  -0.000165
       83  CL 5  X   -0.000021  -0.000017  -0.000026  -0.000026  -0.000031
       84  CL 5  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000031
       85  CL 5  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000031
       86  CL 5  S   -0.001037  -0.000894  -0.000894  -0.000894  -0.000327
       87  CL 5  X    0.000078   0.000022   0.000058   0.000058   0.000174
       88  CL 5  Y    0.000078   0.000058   0.000022   0.000058   0.000174
       89  CL 5  Z    0.000078   0.000058   0.000058   0.000022   0.000174
       90  CL 5 XX   -0.003112  -0.003114  -0.003114  -0.003114   0.000086
       91  CL 5 YY   -0.003112  -0.003114  -0.003114  -0.003114   0.000086
       92  CL 5 ZZ   -0.003112  -0.003114  -0.003114  -0.003114   0.000086
       93  CL 5 XY    0.000000  -0.000001  -0.000001   0.000007   0.000057
       94  CL 5 XZ    0.000000  -0.000001   0.000007  -0.000001   0.000057
       95  CL 5 YZ    0.000000   0.000007  -0.000001  -0.000001   0.000057
    
                          6          7          8          9         10
                      -10.5919   -10.5919   -10.5919   -10.5919    -8.0608
                         T2         T2         T2         A1         T2  
         xxxxxxxxxxxxxxx
    
         -------------------------------------------------
         MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION
              USING THE RESPONSE (OR RELAXED) DENSITY
         -------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3988.0467206145
                    TWO ELECTRON ENERGY =    1335.1938929897
               NUCLEAR REPULSION ENERGY =     525.1579399116
                                          ------------------
                           TOTAL ENERGY =   -2127.6948877131
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1335.1938929897
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6114.3869652739
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     525.1579399116
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4254.0351323726
                   TOTAL KINETIC ENERGY =    2126.3402446595
                     VIRIAL RATIO (V/T) =       2.0006370773
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99910     1.99858
                  2  SI 1  S      1.99925     1.96310
                  3  SI 1  X      1.99155     1.96369
                  4  SI 1  Y      1.99155     1.96369
                  5  SI 1  Z      1.99155     1.96369
                  6  SI 1  S      0.94986     0.38477
                  7  SI 1  X      0.59707     0.51812
                  8  SI 1  Y      0.59707     0.51812
                  9  SI 1  Z      0.59707     0.51812
                 10  SI 1  S     -0.04774     0.20308
                 11  SI 1  X      0.07840     0.23721
                 12  SI 1  Y      0.07840     0.23721
                 13  SI 1  Z      0.07840     0.23721
                 14  SI 1 XX      0.06727     0.21326
                 15  SI 1 YY      0.06727     0.21326
                 16  SI 1 ZZ      0.06727     0.21326
                 17  SI 1 XY      0.11750     0.15727
                 18  SI 1 XZ      0.11750     0.15727
                 19  SI 1 YZ      0.11750     0.15727
                 20  CL 2  S      1.99888     1.99842
                 21  CL 2  S      1.99819     1.98049
                 22  CL 2  X      1.99295     1.97069
                 23  CL 2  Y      1.99295     1.97069
                 24  CL 2  Z      1.99295     1.97069
                 25  CL 2  S      1.37479     0.64102
                 26  CL 2  X      1.18890     1.10118
                 27  CL 2  Y      1.18890     1.10118
                 28  CL 2  Z      1.18890     1.10118
                 29  CL 2  S      0.56697     0.43786
                 30  CL 2  X      0.52878     0.64924
                 31  CL 2  Y      0.52878     0.64924
                 32  CL 2  Z      0.52878     0.64924
                 33  CL 2 XX      0.00727     0.25970
                 34  CL 2 YY      0.00727     0.25970
                 35  CL 2 ZZ      0.00727     0.25970
                 36  CL 2 XY      0.01449     0.01508
                 37  CL 2 XZ      0.01449     0.01508
                 38  CL 2 YZ      0.01449     0.01508
                 39  CL 3  S      1.99888     1.99842
                 40  CL 3  S      1.99819     1.98049
                 41  CL 3  X      1.99295     1.97069
                 42  CL 3  Y      1.99295     1.97069
                 43  CL 3  Z      1.99295     1.97069
                 44  CL 3  S      1.37479     0.64102
                 45  CL 3  X      1.18890     1.10118
                 46  CL 3  Y      1.18890     1.10118
                 47  CL 3  Z      1.18890     1.10118
                 48  CL 3  S      0.56697     0.43786
                 49  CL 3  X      0.52878     0.64924
                 50  CL 3  Y      0.52878     0.64924
                 51  CL 3  Z      0.52878     0.64924
                 52  CL 3 XX      0.00727     0.25970
                 53  CL 3 YY      0.00727     0.25970
                 54  CL 3 ZZ      0.00727     0.25970
                 55  CL 3 XY      0.01449     0.01508
                 56  CL 3 XZ      0.01449     0.01508
                 57  CL 3 YZ      0.01449     0.01508
                 58  CL 4  S      1.99888     1.99842
                 59  CL 4  S      1.99819     1.98049
                 60  CL 4  X      1.99295     1.97069
                 61  CL 4  Y      1.99295     1.97069
                 62  CL 4  Z      1.99295     1.97069
                 63  CL 4  S      1.37479     0.64102
                 64  CL 4  X      1.18890     1.10118
                 65  CL 4  Y      1.18890     1.10118
                 66  CL 4  Z      1.18890     1.10118
                 67  CL 4  S      0.56697     0.43786
                 68  CL 4  X      0.52878     0.64924
                 69  CL 4  Y      0.52878     0.64924
                 70  CL 4  Z      0.52878     0.64924
                 71  CL 4 XX      0.00727     0.25970
                 72  CL 4 YY      0.00727     0.25970
                 73  CL 4 ZZ      0.00727     0.25970
                 74  CL 4 XY      0.01449     0.01508
                 75  CL 4 XZ      0.01449     0.01508
                 76  CL 4 YZ      0.01449     0.01508
                 77  CL 5  S      1.99888     1.99842
                 78  CL 5  S      1.99819     1.98049
                 79  CL 5  X      1.99295     1.97069
                 80  CL 5  Y      1.99295     1.97069
                 81  CL 5  Z      1.99295     1.97069
                 82  CL 5  S      1.37479     0.64102
                 83  CL 5  X      1.18890     1.10118
                 84  CL 5  Y      1.18890     1.10118
                 85  CL 5  Z      1.18890     1.10118
                 86  CL 5  S      0.56697     0.43786
                 87  CL 5  X      0.52878     0.64924
                 88  CL 5  Y      0.52878     0.64924
                 89  CL 5  Z      0.52878     0.64924
                 90  CL 5 XX      0.00727     0.25970
                 91  CL 5 YY      0.00727     0.25970
                 92  CL 5 ZZ      0.00727     0.25970
                 93  CL 5 XY      0.01449     0.01508
                 94  CL 5 XZ      0.01449     0.01508
                 95  CL 5 YZ      0.01449     0.01508
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   12.0885780
        2    0.3418042  16.9188057
        3    0.3418042  -0.0415195  16.9188057
        4    0.3418042  -0.0415195  -0.0415195  16.9188057
        5    0.3418042  -0.0415195  -0.0415195  -0.0415195  16.9188057
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.455795    0.544205        13.818144    0.181856
        2 CL           17.136051   -0.136051        17.045464   -0.045464
        3 CL           17.136051   -0.136051        17.045464   -0.045464
        4 CL           17.136051   -0.136051        17.045464   -0.045464
        5 CL           17.136051   -0.136051        17.045464   -0.045464
    
              -------------------------------
              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  2.029  1.096        1   3  2.029  1.096        1   4  2.029  1.096
        1   5  2.029  1.096
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.657       4.383       0.275
        2 CL                1.470       1.096       0.374
        3 CL                1.470       1.096       0.374
        4 CL                1.470       1.096       0.374
        5 CL                1.470       1.096       0.374
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.05 TOTAL CPU TIME =      179.6 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      179.6 SECONDS, CPU UTILIZATION IS 100.00%
      $VIB   
              IVIB=   0 IATOM=   0 ICOORD=   0 E=    -2127.6948877131
      0.000000000E+00 0.000000000E+00 0.000000000E+00-5.388163157E-06 5.388164237E-06
      5.388160812E-06 5.388164691E-06-5.388163519E-06 5.388175371E-06 5.388177428E-06
      5.388178522E-06-5.388159057E-06-5.388179151E-06-5.388178042E-06-5.388173939E-06
     -1.625430031E-13-7.224133469E-14 3.612066735E-14
     ......END OF GEOMETRY SEARCH......
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      179.6 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      179.6 SECONDS, CPU UTILIZATION IS 100.00%
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      179.6 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      179.6 SECONDS, CPU UTILIZATION IS 100.00%
    
         --------------------------------------------------
         -----     G3(MP2) CCSD(T)/6-31G(D)
         --------------------------------------------------
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.01 TOTAL CPU TIME =      179.6 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      179.6 SECONDS, CPU UTILIZATION IS 100.00%
    
              -------------
              GUESS OPTIONS
              -------------
              GUESS =HUCKEL            NORB  =       0          NORDER=       0
              MIX   =       F          PRTMO =       F          PUNMO =       F
              TOLZ  = 1.0E-08          TOLE  = 1.0E-05
              SYMDEN=       F          PURIFY=       F
    
     INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
     HUCKEL GUESS REQUIRES     78475 WORDS.
    
     SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
        41 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
        26=?A1     27=?T2     28=?T2     29=?T2     30=?A1     31=?T2     32=?T2 
        33=?T2     34=?E      35=?E      36=?T1     37=?T1     38=?T1     39=?T2 
        40=?T2     41=?T2     42=?A1     43=T2      44=?T2     45=?T2     46=A1  
        47=A1      48=A1      49=A1      50=A1      51=A1  
     ...... END OF INITIAL ORBITAL SELECTION ......
     STEP CPU TIME =     0.06 TOTAL CPU TIME =      179.7 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      179.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      179.7 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      179.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       525.1579399116
         MAXIT =   30     NPUNCH=    1
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    111216 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:      4406 INTEGRALS, T=        0.01
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
       1  0  0    -2126.1192313144 -2126.1192313144   0.366895871   0.841465222         705531       1068
              * * *   INITIATING DIIS PROCEDURE   * * *
       2  1  0    -2126.9630098409    -0.8437785264   0.216900510   0.108470308         707291       1116
       3  2  0    -2127.0265644899    -0.0635546490   0.124529539   0.066014363         706178       1152
       4  3  0    -2127.0486720008    -0.0221075109   0.010781132   0.005557304         703187       1196
       5  4  0    -2127.0490802944    -0.0004082936   0.002604352   0.000833225         690264       1298
       6  5  0    -2127.0490917249    -0.0000114305   0.000572616   0.000341186         672982       1448
       7  6  0    -2127.0490927540    -0.0000010291   0.000085425   0.000044864         663185       1536
       8  7  0    -2127.0490927908    -0.0000000368   0.000013586   0.000008127         645992       1638
       9  8  0    -2127.0490927919    -0.0000000011   0.000001923   0.000002196         618248       1778
    
     RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
     FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=       0.7 SECONDS (       0.1 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       0.1, LAST ITERATION=       0.1
         TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.0490927919 AFTER   9 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8553  -104.8553  -104.8553  -104.8553   -68.9586
                         A1         T2         T2         T2         A1  
        1  SI 1  S    0.000004   0.000000   0.000000   0.000000   0.996867
        2  SI 1  S   -0.000012   0.000000   0.000000   0.000000   0.012461
        3  SI 1  X    0.000000   0.000001   0.000000   0.000000   0.000000
        4  SI 1  Y    0.000000   0.000000  -0.000001   0.000000   0.000000
        5  SI 1  Z    0.000000   0.000000   0.000000  -0.000001   0.000000
        6  SI 1  S    0.000219   0.000000   0.000000   0.000000  -0.016922
        7  SI 1  X    0.000000   0.000063   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000  -0.000063   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000  -0.000063   0.000000
       10  SI 1  S   -0.000971   0.000000   0.000000   0.000000   0.000990
       11  SI 1  X    0.000000  -0.000296   0.000000   0.000000   0.000000
       12  SI 1  Y    0.000000   0.000000   0.000296   0.000000   0.000000
       13  SI 1  Z    0.000000   0.000000   0.000000   0.000296   0.000000
       14  SI 1 XX   -0.000024   0.000000   0.000000   0.000000   0.005962
       15  SI 1 YY   -0.000024   0.000000   0.000000   0.000000   0.005962
       16  SI 1 ZZ   -0.000024   0.000000   0.000000   0.000000   0.005962
       17  SI 1 XY    0.000000   0.000000   0.000000  -0.000035   0.000000
       18  SI 1 XZ    0.000000   0.000000  -0.000035   0.000000   0.000000
       19  SI 1 YZ    0.000000   0.000035   0.000000   0.000000   0.000000
       20  CL 2  S    0.498057   0.498057   0.498057   0.498057   0.000003
       21  CL 2  S    0.007315   0.007317   0.007317   0.007317  -0.000004
       22  CL 2  X   -0.000016  -0.000014  -0.000017  -0.000017  -0.000012
       23  CL 2  Y    0.000016   0.000017   0.000014   0.000017   0.000012
       24  CL 2  Z    0.000016   0.000017   0.000017   0.000014   0.000012
       25  CL 2  S   -0.008903  -0.008885  -0.008885  -0.008885   0.000165
       26  CL 2  X    0.000021   0.000017   0.000026   0.000026   0.000031
       27  CL 2  Y   -0.000021  -0.000026  -0.000017  -0.000026  -0.000031
       28  CL 2  Z   -0.000021  -0.000026  -0.000026  -0.000017  -0.000031
       29  CL 2  S    0.001037   0.000894   0.000894   0.000894   0.000327
       30  CL 2  X   -0.000078  -0.000022  -0.000058  -0.000058  -0.000174
       31  CL 2  Y    0.000078   0.000058   0.000022   0.000058   0.000174
       32  CL 2  Z    0.000078   0.000058   0.000058   0.000022   0.000174
       33  CL 2 XX    0.003112   0.003114   0.003114   0.003114  -0.000086
       34  CL 2 YY    0.003112   0.003114   0.003114   0.003114  -0.000086
       35  CL 2 ZZ    0.003112   0.003114   0.003114   0.003114  -0.000086
       36  CL 2 XY    0.000000  -0.000001  -0.000001   0.000007   0.000057
       37  CL 2 XZ    0.000000  -0.000001   0.000007  -0.000001   0.000057
       38  CL 2 YZ    0.000000  -0.000007   0.000001   0.000001  -0.000057
       39  CL 3  S    0.498057  -0.498057  -0.498057   0.498057   0.000003
       40  CL 3  S    0.007315  -0.007317  -0.007317   0.007317  -0.000004
       41  CL 3  X    0.000016  -0.000014  -0.000017   0.000017   0.000012
       42  CL 3  Y   -0.000016   0.000017   0.000014  -0.000017  -0.000012
       43  CL 3  Z    0.000016  -0.000017  -0.000017   0.000014   0.000012
       44  CL 3  S   -0.008903   0.008885   0.008885  -0.008885   0.000165
       45  CL 3  X   -0.000021   0.000017   0.000026  -0.000026  -0.000031
       46  CL 3  Y    0.000021  -0.000026  -0.000017   0.000026   0.000031
       47  CL 3  Z   -0.000021   0.000026   0.000026  -0.000017  -0.000031
       48  CL 3  S    0.001037  -0.000894  -0.000894   0.000894   0.000327
       49  CL 3  X    0.000078  -0.000022  -0.000058   0.000058   0.000174
       50  CL 3  Y   -0.000078   0.000058   0.000022  -0.000058  -0.000174
       51  CL 3  Z    0.000078  -0.000058  -0.000058   0.000022   0.000174
       52  CL 3 XX    0.003112  -0.003114  -0.003114   0.003114  -0.000086
       53  CL 3 YY    0.003112  -0.003114  -0.003114   0.003114  -0.000086
       54  CL 3 ZZ    0.003112  -0.003114  -0.003114   0.003114  -0.000086
       55  CL 3 XY    0.000000   0.000001   0.000001   0.000007   0.000057
       56  CL 3 XZ    0.000000  -0.000001   0.000007   0.000001  -0.000057
       57  CL 3 YZ    0.000000  -0.000007   0.000001  -0.000001   0.000057
       58  CL 4  S    0.498057  -0.498057   0.498057  -0.498057   0.000003
       59  CL 4  S    0.007315  -0.007317   0.007317  -0.007317  -0.000004
       60  CL 4  X    0.000016  -0.000014   0.000017  -0.000017   0.000012
       61  CL 4  Y    0.000016  -0.000017   0.000014  -0.000017   0.000012
       62  CL 4  Z   -0.000016   0.000017  -0.000017   0.000014  -0.000012
       63  CL 4  S   -0.008903   0.008885  -0.008885   0.008885   0.000165
       64  CL 4  X   -0.000021   0.000017  -0.000026   0.000026  -0.000031
       65  CL 4  Y   -0.000021   0.000026  -0.000017   0.000026  -0.000031
       66  CL 4  Z    0.000021  -0.000026   0.000026  -0.000017   0.000031
       67  CL 4  S    0.001037  -0.000894   0.000894  -0.000894   0.000327
       68  CL 4  X    0.000078  -0.000022   0.000058  -0.000058   0.000174
       69  CL 4  Y    0.000078  -0.000058   0.000022  -0.000058   0.000174
       70  CL 4  Z   -0.000078   0.000058  -0.000058   0.000022  -0.000174
       71  CL 4 XX    0.003112  -0.003114   0.003114  -0.003114  -0.000086
       72  CL 4 YY    0.003112  -0.003114   0.003114  -0.003114  -0.000086
       73  CL 4 ZZ    0.003112  -0.003114   0.003114  -0.003114  -0.000086
       74  CL 4 XY    0.000000  -0.000001   0.000001   0.000007  -0.000057
       75  CL 4 XZ    0.000000   0.000001   0.000007   0.000001   0.000057
       76  CL 4 YZ    0.000000  -0.000007  -0.000001   0.000001   0.000057
       77  CL 5  S    0.498057   0.498057  -0.498057  -0.498057   0.000003
       78  CL 5  S    0.007315   0.007317  -0.007317  -0.007317  -0.000004
       79  CL 5  X   -0.000016  -0.000014   0.000017   0.000017  -0.000012
       80  CL 5  Y   -0.000016  -0.000017   0.000014   0.000017  -0.000012
       81  CL 5  Z   -0.000016  -0.000017   0.000017   0.000014  -0.000012
       82  CL 5  S   -0.008903  -0.008885   0.008885   0.008885   0.000165
       83  CL 5  X    0.000021   0.000017  -0.000026  -0.000026   0.000031
       84  CL 5  Y    0.000021   0.000026  -0.000017  -0.000026   0.000031
       85  CL 5  Z    0.000021   0.000026  -0.000026  -0.000017   0.000031
       86  CL 5  S    0.001037   0.000894  -0.000894  -0.000894   0.000327
       87  CL 5  X   -0.000078  -0.000022   0.000058   0.000058  -0.000174
       88  CL 5  Y   -0.000078  -0.000058   0.000022   0.000058  -0.000174
       89  CL 5  Z   -0.000078  -0.000058   0.000058   0.000022  -0.000174
       90  CL 5 XX    0.003112   0.003114  -0.003114  -0.003114  -0.000086
       91  CL 5 YY    0.003112   0.003114  -0.003114  -0.003114  -0.000086
       92  CL 5 ZZ    0.003112   0.003114  -0.003114  -0.003114  -0.000086
       93  CL 5 XY    0.000000   0.000001  -0.000001   0.000007  -0.000057
       94  CL 5 XZ    0.000000   0.000001   0.000007  -0.000001  -0.000057
       95  CL 5 YZ    0.000000  -0.000007  -0.000001  -0.000001  -0.000057
    
                          6          7          8          9         10
                      -10.5919   -10.5919   -10.5919   -10.5919    -8.0608
                         T2         T2         T2         A1         T2  
            xxxxxxxxxxxxxxxxxx
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =     0.90 TOTAL CPU TIME =      180.6 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      180.6 SECONDS, CPU UTILIZATION IS 100.00%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      1.99911     1.99858
                  2  SI 1  S      2.00043     1.96310
                  3  SI 1  X      1.99349     1.96503
                  4  SI 1  Y      1.99349     1.96503
                  5  SI 1  Z      1.99349     1.96503
                  6  SI 1  S      0.90366     0.37081
                  7  SI 1  X      0.58275     0.50805
                  8  SI 1  Y      0.58275     0.50805
                  9  SI 1  Z      0.58275     0.50805
                 10  SI 1  S     -0.08156     0.19952
                 11  SI 1  X      0.04397     0.22692
                 12  SI 1  Y      0.04397     0.22692
                 13  SI 1  Z      0.04397     0.22692
                 14  SI 1 XX      0.06712     0.20493
                 15  SI 1 YY      0.06712     0.20493
                 16  SI 1 ZZ      0.06712     0.20493
                 17  SI 1 XY      0.11886     0.15656
                 18  SI 1 XZ      0.11886     0.15656
                 19  SI 1 YZ      0.11886     0.15656
                 20  CL 2  S      1.99889     1.99843
                 21  CL 2  S      1.99869     1.98091
                 22  CL 2  X      1.99382     1.97180
                 23  CL 2  Y      1.99382     1.97180
                 24  CL 2  Z      1.99382     1.97180
                 25  CL 2  S      1.34821     0.63511
                 26  CL 2  X      1.20199     1.11394
                 27  CL 2  Y      1.20199     1.11394
                 28  CL 2  Z      1.20199     1.11394
                 29  CL 2  S      0.59176     0.44279
                 30  CL 2  X      0.54481     0.65987
                 31  CL 2  Y      0.54481     0.65987
                 32  CL 2  Z      0.54481     0.65987
                 33  CL 2 XX      0.00480     0.25330
                 34  CL 2 YY      0.00480     0.25330
                 35  CL 2 ZZ      0.00480     0.25330
                 36  CL 2 XY      0.00539     0.00563
                 37  CL 2 XZ      0.00539     0.00563
                 38  CL 2 YZ      0.00539     0.00563
                 39  CL 3  S      1.99889     1.99843
                 40  CL 3  S      1.99869     1.98091
                 41  CL 3  X      1.99382     1.97180
                 42  CL 3  Y      1.99382     1.97180
                 43  CL 3  Z      1.99382     1.97180
                 44  CL 3  S      1.34821     0.63511
                 45  CL 3  X      1.20199     1.11394
                 46  CL 3  Y      1.20199     1.11394
                 47  CL 3  Z      1.20199     1.11394
                 48  CL 3  S      0.59176     0.44279
                 49  CL 3  X      0.54481     0.65987
                 50  CL 3  Y      0.54481     0.65987
                 51  CL 3  Z      0.54481     0.65987
                 52  CL 3 XX      0.00480     0.25330
                 53  CL 3 YY      0.00480     0.25330
                 54  CL 3 ZZ      0.00480     0.25330
                 55  CL 3 XY      0.00539     0.00563
                 56  CL 3 XZ      0.00539     0.00563
                 57  CL 3 YZ      0.00539     0.00563
                 58  CL 4  S      1.99889     1.99843
                 59  CL 4  S      1.99869     1.98091
                 60  CL 4  X      1.99382     1.97180
                 61  CL 4  Y      1.99382     1.97180
                 62  CL 4  Z      1.99382     1.97180
                 63  CL 4  S      1.34821     0.63511
                 64  CL 4  X      1.20199     1.11394
                 65  CL 4  Y      1.20199     1.11394
                 66  CL 4  Z      1.20199     1.11394
                 67  CL 4  S      0.59176     0.44279
                 68  CL 4  X      0.54481     0.65987
                 69  CL 4  Y      0.54481     0.65987
                 70  CL 4  Z      0.54481     0.65987
                 71  CL 4 XX      0.00480     0.25330
                 72  CL 4 YY      0.00480     0.25330
                 73  CL 4 ZZ      0.00480     0.25330
                 74  CL 4 XY      0.00539     0.00563
                 75  CL 4 XZ      0.00539     0.00563
                 76  CL 4 YZ      0.00539     0.00563
                 77  CL 5  S      1.99889     1.99843
                 78  CL 5  S      1.99869     1.98091
                 79  CL 5  X      1.99382     1.97180
                 80  CL 5  Y      1.99382     1.97180
                 81  CL 5  Z      1.99382     1.97180
                 82  CL 5  S      1.34821     0.63511
                 83  CL 5  X      1.20199     1.11394
                 84  CL 5  Y      1.20199     1.11394
                 85  CL 5  Z      1.20199     1.11394
                 86  CL 5  S      0.59176     0.44279
                 87  CL 5  X      0.54481     0.65987
                 88  CL 5  Y      0.54481     0.65987
                 89  CL 5  Z      0.54481     0.65987
                 90  CL 5 XX      0.00480     0.25330
                 91  CL 5 YY      0.00480     0.25330
                 92  CL 5 ZZ      0.00480     0.25330
                 93  CL 5 XY      0.00539     0.00563
                 94  CL 5 XZ      0.00539     0.00563
                 95  CL 5 YZ      0.00539     0.00563
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.7794915
        2    0.3651840  16.9400451
        3    0.3651840  -0.0384287  16.9400451
        4    0.3651840  -0.0384287  -0.0384287  16.9400451
        5    0.3651840  -0.0384287  -0.0384287  -0.0384287  16.9400451
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           13.240228    0.759772        13.716471    0.283529
        2 CL           17.189943   -0.189943        17.070882   -0.070882
        3 CL           17.189943   -0.189943        17.070882   -0.070882
        4 CL           17.189943   -0.189943        17.070882   -0.070882
        5 CL           17.189943   -0.189943        17.070882   -0.070882
    
              -------------------------------
              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  2.029  1.101        1   3  2.029  1.101        1   4  2.029  1.101
        1   5  2.029  1.101
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                4.402       4.402       0.000
        2 CL                1.092       1.092       0.000
        3 CL                1.092       1.092       0.000
        4 CL                1.092       1.092       0.000
        5 CL                1.092       1.092       0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =      180.6 (    3.0 MIN)
     TOTAL WALL CLOCK TIME=      180.6 SECONDS, CPU UTILIZATION IS 100.00%
    
         ---------------------------
         COUPLED CLUSTER CALCULATION
         ---------------------------
     CCTYP                        =CCSD(T) 
     TOTAL NUMBER OF MOS          =    95
     NUMBER OF OCCUPIED MOS       =    41
     NUMBER OF FROZEN CORE MOS    =    25
     NUMBER OF FROZEN VIRTUAL MOS =     0
     MAXIMUM CC ITERATIONS        =    30
     MAXIMUM DIIS ITERATIONS      =     5
     CONVERGENCE CRITERION FOR CC =     7
     AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
    
         --------------------------------------------
         PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
         --------------------------------------------
    
     NUMBER OF CORE MOLECULAR ORBITALS     =   25
     NUMBER OF OCCUPIED MOLECULAR ORBITALS =   95
     TOTAL NUMBER OF MOLECULAR ORBITALS    =   95
     TOTAL NUMBER OF ATOMIC ORBITALS       =   95
     THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
     AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
     EVALUATING THE FROZEN CORE ENERGY...
     ----- FROZEN CORE ENERGY =     -2513.0066593312
     # OF WORDS AVAILABLE =      20000000
     # OF WORDS NEEDED    =      30475363 FOR IN MEMORY TRANSFORMATION
     FOR THE SEGMENTED TRANSFORMATION:
     MINIMUM=       584563 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
     MAXIMUM=     30475363 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
            (       433200 EXTRA WORDS WOULD INCLUDE AN EXTRA ORBITAL/PASS)
     SEGMENTED PARTIAL TRANSFORMATION WILL USE     15313363 WORDS,
     DISTRIBUTING   2 PASSES EACH CONTAINING  35 ORBITALS OVER   1 PROCESSORS.
    
     CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
     PASS #   1 TOOK        2.83 SECONDS.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
     PASS #   2 TOOK        3.40 SECONDS.
     TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT =       693341
     ... END OF INTEGRAL TRANSFORMATION ...
     STEP CPU TIME =     6.35 TOTAL CPU TIME =      187.0 (    3.1 MIN)
     TOTAL WALL CLOCK TIME=      187.0 SECONDS, CPU UTILIZATION IS 100.00%
    
       -----------------------
       COUPLED-CLUSTER PROGRAM
       -----------------------
    
       -------------------------------------------------------
       P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
       -------------------------------------------------------
    
     *****************************************************************
     THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
     OPTIONS:
    
     CCTYP = LCCD, CCD, CCSD, CCSD(T)
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002).
    
     CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
     K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
    
     CCTYP = EOM-CCSD, CR-EOM
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
     M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
     J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
    
     CCTYP = CR-CCL
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
     224105-1 - 224105-10 (2005).
    
     CCTYP = CR-EOML
     P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
     COMP. PHYS. COMMUN. 149, 71-96 (2002);
     P. PIECUCH, J. R. GOUR, AND M. WLOCH,
     INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
     K. KOWALSKI AND P. PIECUCH,
     J. CHEM. PHYS. 120, 1715-1738 (2004).
    
     IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
     OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
    
     M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
     J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
     *****************************************************************
    
    
     THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
                                                         CCSD   
                                                         CCSD[T]
                                                         CCSD(T)
    
     THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL:    CCSD(T)
     THE AVAILABLE REPLICATED MEMORY IS    20000000 WORDS.
     CONVERGENCE THRESHOLD:   1.0E-07
     MAXIMUM NUMBER OF ITERATIONS:   30
    
     MEMORY TO BE USED IN CC INTEGRAL SORTING IS     8690520 WORDS.
     THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS     2706888 WORDS.
           693341 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
             2130 [IJ|KL] TYPE,       26201 [AJ|KL] TYPE,
            44948 [AB|IJ] TYPE,       84802 [IA|BJ] TYPE,
           288152 [AB|CI] TYPE,      247108 [AB|CD] TYPE.
     TRANSFORMED INTEGRAL FILE  9 WAS READ    3 TIMES.
     ....... DONE WITH CC INTEGRAL PREPARATION .......
     STEP CPU TIME =     4.85 TOTAL CPU TIME =      191.8 (    3.2 MIN)
     TOTAL WALL CLOCK TIME=      191.8 SECONDS, CPU UTILIZATION IS 100.00%
    
     MEMORY REQUIRED FOR THE CCSD ITERATIONS IS     5955356 WORDS.
     ITER:  1   CCSD    CORR. ENERGY:  -0.6296605798   CONV.:  1.3847E-03
     ITER:  2   CCSD    CORR. ENERGY:  -0.6375047913   CONV.: -9.3741E-04
     ITER:  3   CCSD    CORR. ENERGY:  -0.6396889479   CONV.: -9.3595E-05
     ITER:  4   CCSD    CORR. ENERGY:  -0.6398716879   CONV.: -1.2828E-02
     ITER:  5   CCSD    CORR. ENERGY:  -0.6398771025   CONV.: -1.2802E-02
     ITER:  6   CCSD    CORR. ENERGY:  -0.6400068803   CONV.: -1.2275E-02
     ITER:  7   CCSD    CORR. ENERGY:  -0.6409263727   CONV.: -8.3830E-03
     ITER:  8   CCSD    CORR. ENERGY:  -0.6425359015   CONV.: -1.6254E-03
     ITER:  9   CCSD    CORR. ENERGY:  -0.6429326798   CONV.: -2.0060E-05
     ITER: 10   CCSD    CORR. ENERGY:  -0.6429360167   CONV.: -6.2617E-06
     ITER: 11   CCSD    CORR. ENERGY:  -0.6429367169   CONV.: -2.2837E-06
     ITER: 12   CCSD    CORR. ENERGY:  -0.6429369761   CONV.:  4.7485E-07
     ITER: 13   CCSD    CORR. ENERGY:  -0.6429369402   CONV.: -1.7858E-07
     ITER: 14   CCSD    CORR. ENERGY:  -0.6429369431   CONV.:  6.9898E-08
     ITER: 15   CCSD    CORR. ENERGY:  -0.6429369360   CONV.:  6.9898E-08
    
         THE    CCSD     ITERATIONS HAVE CONVERGED
    
        MBPT(2) CORRELATION ENERGY:  -0.5945508421
        CCSD    CORRELATION ENERGY:  -0.6429369360
    
     T1 DIAGNOSTIC        =     0.00897559
     NORM OF THE T1 VECTOR=     0.05077363
     NORM OF THE T2 VECTOR=     0.45394491
    
     THE FIVE LARGEST T1 AMPLITUDES ARE:
     T1 AMPLITUDE IS -0.016296 FOR I=  37 -> A=  43
     T1 AMPLITUDE IS -0.016296 FOR I=  36 -> A=  44
     T1 AMPLITUDE IS -0.016296 FOR I=  38 -> A=  45
     T1 AMPLITUDE IS -0.015540 FOR I=  30 -> A=  42
     T1 AMPLITUDE IS -0.014923 FOR I=  32 -> A=  44
    
     THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
     T2 AMPLITUDE IS -0.020908 FOR I,J=  30  30 -> A,B=  42  42
     T2 AMPLITUDE IS  0.014998 FOR I,J=  30  33 -> A,B=  42  49
     T2 AMPLITUDE IS  0.014998 FOR I,J=  30  31 -> A,B=  42  48
     T2 AMPLITUDE IS  0.014998 FOR I,J=  30  32 -> A,B=  42  47
     T2 AMPLITUDE IS -0.014890 FOR I,J=  31  31 -> A,B=  42  42
     PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
     EQUAL   T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
    
     ....... DONE WITH CC AMPLITUDE ITERATIONS .......
     STEP CPU TIME =    70.68 TOTAL CPU TIME =      262.5 (    4.4 MIN)
     TOTAL WALL CLOCK TIME=      262.5 SECONDS, CPU UTILIZATION IS 100.00%
    
     MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2  ) IS      4550256 WORDS.
    
                          SUMMARY OF RESULTS
    
          REFERENCE ENERGY:    -2127.0490927919
            MBPT(2) ENERGY:    -2127.6436436340   CORR.E=  -0.5945508421
            CCSD    ENERGY:    -2127.6920297280   CORR.E=  -0.6429369360
            CCSD[T] ENERGY:    -2127.7095833768   CORR.E=  -0.6604905849
            CCSD(T) ENERGY:    -2127.7090689995   CORR.E=  -0.6599762076
    
     THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
     COUPLED-CLUSTER ENERGY E(   CCSD(T)) =    -2127.7090689995
    
     ..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
     STEP CPU TIME =    17.67 TOTAL CPU TIME =      280.2 (    4.7 MIN)
     TOTAL WALL CLOCK TIME=      280.2 SECONDS, CPU UTILIZATION IS 100.00%
    
         BASIS OPTIONS
         -------------
         GBASIS=G3L          IGAUSS=       0      POLAR=NONE    
         NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
         NPFUNC=       0      DIFFS=       F     BASNAM=        
    
     ------------------------------
     SWAPPING BASIS SET TO CBASG3L 
     ------------------------------
    
              ----------------------
              INTEGRAL INPUT OPTIONS
              ----------------------
     NOPK  =       1 NORDER=       0 SCHWRZ=       T
    
     ATOM      ATOMIC                      COORDINATES (BOHR)
               CHARGE         X                   Y                   Z
     SI         14.0     0.0000000000        0.0000000000        0.0000000000
     CL         17.0     2.2139987748       -2.2139987748       -2.2139987748
     CL         17.0    -2.2139987748        2.2139987748       -2.2139987748
     CL         17.0    -2.2139987748       -2.2139987748        2.2139987748
     CL         17.0     2.2139987748        2.2139987748        2.2139987748
    
         ATOMIC BASIS SET
         ----------------
     THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
     THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
    
     SHELL TYPE PRIMITIVE    EXPONENT          CONTRACTION COEFFICIENTS
    
     SI        
    
       1   S    1       69379.2300000      2.306366453353
       1   S    2       10354.9400000      4.339824415526
       1   S    3        2333.8796000      7.439811730312
       1   S    4         657.1429500     11.559806387596
       1   S    5         214.3011300     15.444506448750
       1   S    6          77.6291680     10.342710244480
    
       2   S    7          77.6291680      3.315570135408
       2   S    8          30.6308070      5.825401804527
       2   S    9          12.8012950      1.194376826046
    
       3   S   10           3.9268660      1.988129426996
    
       4   S   11           1.4523430      0.942892082826
    
       5   S   12           0.2562340      0.256677416530
    
       6   S   13           0.0942790      0.121261048129
    
       7   P   14         335.4831900     18.144966847243
       7   P   15          78.9003660     22.893021409125
       7   P   16          24.9881500     23.170634698198
       7   P   17           9.2197110     16.765523683921
    
       8   P   18           3.6211400      4.413711729549
       8   P   19           1.4513100      0.997129443157
    
       9   P   20           0.5049770      0.606777663483
    
      10   P   21           0.1863170      0.174484033169
    
      11   P   22           0.0654320      0.047171298553
    
      12   L   23           0.0331000      0.055307125534      0.020124499126
    
      13   D   24           1.8000000      4.604010867929
    
      14   D   25           0.4500000      0.406940913171
    
      15   D   26           0.1125000      0.035968834906
    
      16   F   27           0.6400000      0.539335976763
    
      17   F   28           0.1600000      0.023835507907
    
     CL        
    
      69   S  113      105819.0000000      3.104194814331
      69   S  114       15872.0000000      5.792273431707
      69   S  115        3619.6500000      9.860900013858
      69   S  116        1030.8000000     15.286355748774
      69   S  117         339.9080000     20.584924852021
      69   S  118         124.5380000     15.455504165623
    
      70   S  119         124.5380000      3.641224891648
      70   S  120          49.5135000      8.289666653675
      70   S  121          20.8056000      2.015737925865
    
      71   S  122           6.4648000      2.889524708827
    
      72   S  123           2.5254000      1.427768263876
    
      73   S  124           0.5378000      0.447585172250
    
      74   S  125           0.1935000      0.207931755047
    
      75   P  126         589.7800000     32.618290791150
      75   P  127         139.8500000     42.196719175798
      75   P  128          44.7950000     45.302885340941
      75   P  129          16.6120000     35.848459105145
    
      76   P  130           6.5995000      9.269094472177
      76   P  131           2.7141000      2.191529196126
    
      77   P  132           0.9528000      1.341813859886
    
      78   P  133           0.3580000      0.394724307235
    
      79   P  134           0.1250000      0.105944302031
    
      80   L  135           0.0483000      0.073429477901      0.032275575983
    
      81   D  136           3.0000000     11.255677781079
    
      82   D  137           0.7500000      0.994870760732
    
      83   D  138           0.1875000      0.087934982665
    
      84   F  139           1.4000000      3.138647405574
    
      85   F  140           0.3500000      0.138709929015
    
     TOTAL NUMBER OF BASIS SET SHELLS             =   85
     NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =  315
     NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
     THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
     NUMBER OF ELECTRONS                          =   82
     CHARGE OF MOLECULE                           =    0
     SPIN MULTIPLICITY                            =    1
     NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   41
     NUMBER OF OCCUPIED ORBITALS (BETA )          =   41
     TOTAL NUMBER OF ATOMS                        =    5
     THE NUCLEAR REPULSION ENERGY IS      525.1579399116
    
         --------------------------------
         THE POINT GROUP IS TD , ORDER=24
         --------------------------------
    
     -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
     AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
     SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS  270
    
         DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
     A1  =   29     A2  =    2     E   =   19     T1  =   20     T2  =   47
    
     ..... DONE SETTING UP THE RUN .....
     STEP CPU TIME =     0.08 TOTAL CPU TIME =      280.2 (    4.7 MIN)
     TOTAL WALL CLOCK TIME=      280.2 SECONDS, CPU UTILIZATION IS 100.00%
    
         --------------------------------------------------
         -----     G3(MP2) MP2/G3MP2LARGE
         --------------------------------------------------
    
              -----------------------
              MP2 CONTROL INFORMATION
              -----------------------
              NACORE =       25  NBCORE =       25
              LMOMP2 =        F  AOINTS = DUP     
              METHOD =        2  NWORD  =               0
              MP2PRP =        F  OSPT   = NONE    
              CUTOFF = 1.00E-09  CPHFBS = BASISAO 
              CODE   = IMS     
    
              NUMBER OF CORE -A-  ORBITALS =    25
              NUMBER OF CORE -B-  ORBITALS =    25
              NUMBER OF OCC. -A-  ORBITALS =    41
              NUMBER OF OCC. -B-  ORBITALS =    41
              NUMBER OF MOLECULAR ORBITALS =   315
              NUMBER OF   BASIS  FUNCTIONS =   315
    
    
     **** EFFICIENCY NOTE ****
     THE MP2 TRANSFORMATION CANNOT USE SYMMETRY WHEN THE GROUP IS NON-ABELIAN.
     YOU MAY BE ABLE TO SPEED UP THIS RUN BY USING AN ABELIAN SUBGROUP IN $DATA.
    
    
              ********************
              1 ELECTRON INTEGRALS
              ********************
     ...... END OF ONE-ELECTRON INTEGRALS ......
     STEP CPU TIME =     0.02 TOTAL CPU TIME =      280.3 (    4.7 MIN)
     TOTAL WALL CLOCK TIME=      280.3 SECONDS, CPU UTILIZATION IS 100.00%
    
              -------------
              GUESS OPTIONS
              -------------
              GUESS =HUCKEL            NORB  =       0          NORDER=       0
              MIX   =       F          PRTMO =       F          PUNMO =       F
              TOLZ  = 1.0E-08          TOLE  = 1.0E-05
              SYMDEN=       F          PURIFY=       F
    
     INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
     HUCKEL GUESS REQUIRES    722855 WORDS.
    
     STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
     NUMBER OF CARTESIAN ATOMIC ORBITALS=        315
     NUMBER OF SPHERICAL CONTAMINANTS DROPPED=    45
     NUMBER OF LINEARLY DEPENDENT MOS DROPPED=     0
     TOTAL NUMBER OF MOS IN VARIATION SPACE=     270
    
     SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
        41 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
        26=?A1     27=?T2     28=?T2     29=?T2     30=?A1     31=?T2     32=?T2 
        33=?T2     34=?E      35=?E      36=?T1     37=?T1     38=?T1     39=?T2 
        40=?T2     41=?T2     42=?A1     43=?T2     44=?T2     45=?T2     46=A1  
        47=A1      48=A1      49=A1      50=A1      51=A1  
     ...... END OF INITIAL ORBITAL SELECTION ......
     STEP CPU TIME =     1.45 TOTAL CPU TIME =      281.7 (    4.7 MIN)
     TOTAL WALL CLOCK TIME=      281.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------
              2 ELECTRON INTEGRALS
              --------------------
    
     DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
     DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
      ...... END OF TWO-ELECTRON INTEGRALS .....
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      281.7 (    4.7 MIN)
     TOTAL WALL CLOCK TIME=      281.7 SECONDS, CPU UTILIZATION IS 100.00%
    
              --------------------------
                     RHF SCF CALCULATION
              --------------------------
    
         NUCLEAR ENERGY =       525.1579399116
         MAXIT =   30     NPUNCH=    1
         EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONV=  2.00E-05
         MEMORY REQUIRED FOR RHF ITERS=    761060 WORDS.
    
     DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
     SCHWARZ INEQUALITY OVERHEAD:     47338 INTEGRALS, T=        0.04
    
                                                                                       NONZERO     BLOCKS
     ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
       1  0  0    -2125.1899821551 -2125.1899821551   0.265434348   2.959155826       75443803     162196
              * * *   INITIATING DIIS PROCEDURE   * * *
       2  1  0    -2127.0817358761    -1.8917537210   0.227449628   0.125050957       76324634     163260
       3  2  0    -2127.1638394585    -0.0821035824   0.108578951   0.089389340       75993014     169112
       4  3  0    -2127.2176890332    -0.0538495747   0.005150991   0.009026144       75564157     173727
       5  4  0    -2127.2185175820    -0.0008285488   0.001856926   0.001404186       74173317     186549
       6  5  0    -2127.2185667778    -0.0000491957   0.000372466   0.000599635       73277908     194490
       7  6  0    -2127.2185708780    -0.0000041002   0.000074301   0.000149956       71973772     203738
       8  7  0    -2127.2185712513    -0.0000003733   0.000027715   0.000015048       70461101     213312
       9  8  0    -2127.2185712596    -0.0000000083   0.000009476   0.000003904       66582782     234157
      10  9  0    -2127.2185712596     0.0000000000   0.000001462   0.000000707       63424655     250564
    
              -----------------
              DENSITY CONVERGED
              -----------------
         TIME TO FORM FOCK OPERATORS=      51.8 SECONDS (       5.2 SEC/ITER)
         FOCK TIME ON FIRST ITERATION=       5.6, LAST ITERATION=       4.3
         TIME TO SOLVE SCF EQUATIONS=       1.4 SECONDS (       0.1 SEC/ITER)
    
     FINAL RHF ENERGY IS    -2127.2185712596 AFTER  10 ITERATIONS
    
              ------------
              EIGENVECTORS
              ------------
    
                          1          2          3          4          5
                     -104.8662  -104.8662  -104.8662  -104.8662   -68.9434
                         T2         T2         T2         A1         A1  
        1  SI 1  S    0.000000   0.000000   0.000000   0.000000   0.417803
        2  SI 1  S    0.000000   0.000000   0.000000  -0.000002   0.647460
        3  SI 1  S    0.000000   0.000000   0.000000   0.000011   0.010592
        4  SI 1  S    0.000000   0.000000   0.000000  -0.000023  -0.001740
        5  SI 1  S    0.000000   0.000000   0.000000  -0.000207   0.001732
        6  SI 1  S    0.000000   0.000000   0.000000   0.001778  -0.000742
        7  SI 1  X    0.000000   0.000000   0.000000   0.000000   0.000000
        8  SI 1  Y    0.000000   0.000000   0.000000   0.000000   0.000000
        9  SI 1  Z    0.000000   0.000000   0.000000   0.000000   0.000000
       10  SI 1  X    0.000000   0.000000   0.000000   0.000000   0.000000
       11  SI 1  Y    0.000000   0.000000   0.000000   0.000000   0.000000
       12  SI 1  Z    0.000000   0.000000   0.000000   0.000000   0.000000
       13  SI 1  X   -0.000025   0.000000   0.000000   0.000000   0.000000
       14  SI 1  Y    0.000000   0.000025   0.000000   0.000000   0.000000
       15  SI 1  Z    0.000000   0.000000   0.000025   0.000000   0.000000
       16  SI 1  X    0.000339   0.000000   0.000000   0.000000   0.000000
       17  SI 1  Y    0.000000  -0.000339   0.000000   0.000000   0.000000
       18  SI 1  Z    0.000000   0.000000  -0.000339   0.000000   0.000000
       19  SI 1  X    0.000379   0.000000   0.000000   0.000000   0.000000
       20  SI 1  Y    0.000000  -0.000379   0.000000   0.000000   0.000000
       21  SI 1  Z    0.000000   0.000000  -0.000379   0.000000   0.000000
       22  SI 1  S    0.000000   0.000000   0.000000   0.000873   0.000196
       23  SI 1  X    0.000097   0.000000   0.000000   0.000000   0.000000
       24  SI 1  Y    0.000000  -0.000097   0.000000   0.000000   0.000000
       25  SI 1  Z    0.000000   0.000000  -0.000097   0.000000   0.000000
       26  SI 1 XX    0.000000   0.000000   0.000000   0.000000   0.000000
       27  SI 1 YY    0.000000   0.000000   0.000000   0.000000   0.000000
       28  SI 1 ZZ    0.000000   0.000000   0.000000   0.000000   0.000000
       29  SI 1 XY    0.000000   0.000000   0.000006   0.000000   0.000000
       30  SI 1 XZ    0.000000   0.000006   0.000000   0.000000   0.000000
       31  SI 1 YZ   -0.000006   0.000000   0.000000   0.000000   0.000000
       32  SI 1 XX    0.000000   0.000000   0.000000   0.000000   0.000000
       33  SI 1 YY    0.000000   0.000000   0.000000   0.000000   0.000000
       34  SI 1 ZZ    0.000000   0.000000   0.000000   0.000000   0.000000
       35  SI 1 XY    0.000000   0.000000  -0.000052   0.000000   0.000000
       36  SI 1 XZ    0.000000  -0.000052   0.000000   0.000000   0.000000
       37  SI 1 YZ    0.000052   0.000000   0.000000   0.000000   0.000000
       38  SI 1 XX    0.000000   0.000000   0.000000   0.000000   0.000000
       39  SI 1 YY    0.000000   0.000000   0.000000   0.000000   0.000000
       40  SI 1 ZZ    0.000000   0.000000   0.000000   0.000000   0.000000
       41  SI 1 XY    0.000000   0.000000  -0.000157   0.000000   0.000000
       42  SI 1 XZ    0.000000  -0.000157   0.000000   0.000000   0.000000
       43  SI 1 YZ    0.000157   0.000000   0.000000   0.000000   0.000000
       44  SI 1 XXX  -0.000006   0.000000   0.000000   0.000000   0.000000
       45  SI 1 YYY   0.000000   0.000006   0.000000   0.000000   0.000000
       46  SI 1 ZZZ   0.000000   0.000000   0.000006   0.000000   0.000000
       47  SI 1 XXY   0.000000  -0.000004   0.000000   0.000000   0.000000
       48  SI 1 XXZ   0.000000   0.000000  -0.000004   0.000000   0.000000
       49  SI 1 YYX   0.000004   0.000000   0.000000   0.000000   0.000000
       50  SI 1 YYZ   0.000000   0.000000  -0.000004   0.000000   0.000000
       51  SI 1 ZZX   0.000004   0.000000   0.000000   0.000000   0.000000
       52  SI 1 ZZY   0.000000  -0.000004   0.000000   0.000000   0.000000
       53  SI 1 XYZ   0.000000   0.000000   0.000000   0.000011   0.000087
       54  SI 1 XXX   0.000015   0.000000   0.000000   0.000000   0.000000
       55  SI 1 YYY   0.000000  -0.000015   0.000000   0.000000   0.000000
       56  SI 1 ZZZ   0.000000   0.000000  -0.000015   0.000000   0.000000
       57  SI 1 XXY   0.000000   0.000010   0.000000   0.000000   0.000000
       58  SI 1 XXZ   0.000000   0.000000   0.000010   0.000000   0.000000
       59  SI 1 YYX  -0.000010   0.000000   0.000000   0.000000   0.000000
       60  SI 1 YYZ   0.000000   0.000000   0.000010   0.000000   0.000000
       61  SI 1 ZZX  -0.000010   0.000000   0.000000   0.000000   0.000000
       62  SI 1 ZZY   0.000000   0.000010   0.000000   0.000000   0.000000
       63  SI 1 XYZ   0.000000   0.000000   0.000000   0.000127  -0.000229
       64  CL 2  S    0.204807   0.204807   0.204807   0.204808   0.000000
       65  CL 2  S    0.328219   0.328219   0.328219   0.328218  -0.000002
       66  CL 2  S    0.006309   0.006309   0.006309   0.006313   0.000010
       67  CL 2  S   -0.000715  -0.000715  -0.000715  -0.000725  -0.000023
       68  CL 2  S    0.000302   0.000302   0.000302   0.000332   0.000091
       69  CL 2  S   -0.000349  -0.000349  -0.000349  -0.000498   0.000067
       70  CL 2  X   -0.000020  -0.000020  -0.000020  -0.000020  -0.000002
       71  CL 2  Y    0.000020   0.000020   0.000020   0.000020   0.000002
       72  CL 2  Z    0.000020   0.000020   0.000020   0.000020   0.000002
       73  CL 2  X    0.000009   0.000010   0.000010   0.000011   0.000006
       74  CL 2  Y   -0.000010  -0.000009  -0.000010  -0.000011  -0.000006
       75  CL 2  Z   -0.000010  -0.000010  -0.000009  -0.000011  -0.000006
       76  CL 2  X   -0.000010  -0.000015  -0.000015  -0.000017  -0.000026
       77  CL 2  Y    0.000015   0.000010   0.000015   0.000017   0.000026
       78  CL 2  Z    0.000015   0.000015   0.000010   0.000017   0.000026
       79  CL 2  X    0.000010   0.000017   0.000017   0.000030   0.000009
       80  CL 2  Y   -0.000017  -0.000010  -0.000017  -0.000030  -0.000009
       81  CL 2  Z   -0.000017  -0.000017  -0.000010  -0.000030  -0.000009
       82  CL 2  X    0.000090   0.000111   0.000111   0.000161   0.000075
       83  CL 2  Y   -0.000111  -0.000090  -0.000111  -0.000161  -0.000075
       84  CL 2  Z   -0.000111  -0.000111  -0.000090  -0.000161  -0.000075
       85  CL 2  S   -0.000246  -0.000246  -0.000246  -0.000411  -0.000097
       86  CL 2  X    0.000011   0.000038   0.000038   0.000031   0.000008
       87  CL 2  Y   -0.000038  -0.000011  -0.000038  -0.000031  -0.000008
       88  CL 2  Z   -0.000038  -0.000038  -0.000011  -0.000031  -0.000008
       89  CL 2 XX    0.000000   0.000000   0.000000   0.000000   0.000000
       90  CL 2 YY    0.000000   0.000000   0.000000   0.000000   0.000000
       91  CL 2 ZZ    0.000000   0.000000   0.000000   0.000000   0.000000
       92  CL 2 XY    0.000000   0.000000  -0.000001   0.000000  -0.000003
       93  CL 2 XZ    0.000000  -0.000001   0.000000   0.000000  -0.000003
       94  CL 2 YZ    0.000001   0.000000   0.000000   0.000000   0.000003
       95  CL 2 XX    0.000001   0.000000   0.000000   0.000000   0.000000
       96  CL 2 YY    0.000000   0.000001   0.000000   0.000000   0.000000
       97  CL 2 ZZ    0.000000   0.000000   0.000001   0.000000   0.000000
       98  CL 2 XY   -0.000002  -0.000002  -0.000001  -0.000002   0.000002
       99  CL 2 XZ   -0.000002  -0.000001  -0.000002  -0.000002   0.000002
      100  CL 2 YZ    0.000001   0.000002   0.000002   0.000002  -0.000002
      101  CL 2 XX    0.000009  -0.000005  -0.000005   0.000000   0.000000
      102  CL 2 YY   -0.000005   0.000009  -0.000005   0.000000   0.000000
      103  CL 2 ZZ   -0.000005  -0.000005   0.000009   0.000000   0.000000
      104  CL 2 XY    0.000036   0.000036   0.000056   0.000053   0.000106
      105  CL 2 XZ    0.000036   0.000056   0.000036   0.000053   0.000106
      106  CL 2 YZ   -0.000056  -0.000036  -0.000036  -0.000053  -0.000106
      107  CL 2 XXX   0.000001   0.000001   0.000001   0.000001   0.000004
      108  CL 2 YYY  -0.000001  -0.000001  -0.000001  -0.000001  -0.000004
      109  CL 2 ZZZ  -0.000001  -0.000001  -0.000001  -0.000001  -0.000004
      110  CL 2 XXY   0.000000   0.000000   0.000002   0.000000   0.000002
      111  CL 2 XXZ   0.000000   0.000002   0.000000   0.000000   0.000002
      112  CL 2 YYX   0.000000   0.000000  -0.000002   0.000000  -0.000002
      113  CL 2 YYZ   0.000002   0.000000   0.000000   0.000000   0.000002
      114  CL 2 ZZX   0.000000  -0.000002   0.000000   0.000000  -0.000002
      115  CL 2 ZZY   0.000002   0.000000   0.000000   0.000000   0.000002
      116  CL 2 XYZ  -0.000002  -0.000002  -0.000002  -0.000001  -0.000012
      117  CL 2 XXX  -0.000007  -0.000009  -0.000009  -0.000006  -0.000036
      118  CL 2 YYY   0.000009   0.000007   0.000009   0.000006   0.000036
      119  CL 2 ZZZ   0.000009   0.000009   0.000007   0.000006   0.000036
      120  CL 2 XXY   0.000000  -0.000005  -0.000012  -0.000004  -0.000024
      121  CL 2 XXZ   0.000000  -0.000012  -0.000005  -0.000004  -0.000024
      122  CL 2 YYX   0.000005   0.000000   0.000012   0.000004   0.000024
      123  CL 2 YYZ  -0.000012   0.000000  -0.000005  -0.000004  -0.000024
      124  CL 2 ZZX   0.000005   0.000012   0.000000   0.000004   0.000024
      125  CL 2 ZZY  -0.000012  -0.000005   0.000000  -0.000004  -0.000024
      126  CL 2 XYZ   0.000016   0.000016   0.000016   0.000009   0.000093
      127  CL 3  S   -0.204807  -0.204807   0.204807   0.204808   0.000000
      128  CL 3  S   -0.328219  -0.328219   0.328219   0.328218  -0.000002
      129  CL 3  S   -0.006309  -0.006309   0.006309   0.006313   0.000010
      130  CL 3  S    0.000715   0.000715  -0.000715  -0.000725  -0.000023
      131  CL 3  S   -0.000302  -0.000302   0.000302   0.000332   0.000091
      132  CL 3  S    0.000349   0.000349  -0.000349  -0.000498   0.000067
      133  CL 3  X   -0.000020  -0.000020   0.000020   0.000020   0.000002
      134  CL 3  Y    0.000020   0.000020  -0.000020  -0.000020  -0.000002
      135  CL 3  Z   -0.000020  -0.000020   0.000020   0.000020   0.000002
      136  CL 3  X    0.000009   0.000010  -0.000010  -0.000011  -0.000006
      137  CL 3  Y   -0.000010  -0.000009   0.000010   0.000011   0.000006
      138  CL 3  Z    0.000010   0.000010  -0.000009  -0.000011  -0.000006
      139  CL 3  X   -0.000010  -0.000015   0.000015   0.000017   0.000026
      140  CL 3  Y    0.000015   0.000010  -0.000015  -0.000017  -0.000026
      141  CL 3  Z   -0.000015  -0.000015   0.000010   0.000017   0.000026
      142  CL 3  X    0.000010   0.000017  -0.000017  -0.000030  -0.000009
      143  CL 3  Y   -0.000017  -0.000010   0.000017   0.000030   0.000009
      144  CL 3  Z    0.000017   0.000017  -0.000010  -0.000030  -0.000009
      145  CL 3  X    0.000090   0.000111  -0.000111  -0.000161  -0.000075
      146  CL 3  Y   -0.000111  -0.000090   0.000111   0.000161   0.000075
      147  CL 3  Z    0.000111   0.000111  -0.000090  -0.000161  -0.000075
      148  CL 3  S    0.000246   0.000246  -0.000246  -0.000411  -0.000097
      149  CL 3  X    0.000011   0.000038  -0.000038  -0.000031  -0.000008
      150  CL 3  Y   -0.000038  -0.000011   0.000038   0.000031   0.000008
      151  CL 3  Z    0.000038   0.000038  -0.000011  -0.000031  -0.000008
      152  CL 3 XX    0.000000   0.000000   0.000000   0.000000   0.000000
      153  CL 3 YY    0.000000   0.000000   0.000000   0.000000   0.000000
      154  CL 3 ZZ    0.000000   0.000000   0.000000   0.000000   0.000000
      155  CL 3 XY    0.000000   0.000000  -0.000001   0.000000  -0.000003
      156  CL 3 XZ    0.000000  -0.000001   0.000000   0.000000   0.000003
      157  CL 3 YZ    0.000001   0.000000   0.000000   0.000000  -0.000003
      158  CL 3 XX   -0.000001   0.000000   0.000000   0.000000   0.000000
      159  CL 3 YY    0.000000  -0.000001   0.000000   0.000000   0.000000
      160  CL 3 ZZ    0.000000   0.000000   0.000001   0.000000   0.000000
      161  CL 3 XY    0.000002   0.000002  -0.000001  -0.000002   0.000002
      162  CL 3 XZ   -0.000002  -0.000001   0.000002   0.000002  -0.000002
      163  CL 3 YZ    0.000001   0.000002  -0.000002  -0.000002   0.000002
      164  CL 3 XX   -0.000009   0.000005  -0.000005   0.000000   0.000000
      165  CL 3 YY    0.000005  -0.000009  -0.000005   0.000000   0.000000
      166  CL 3 ZZ    0.000005   0.000005   0.000009   0.000000   0.000000
      167  CL 3 XY   -0.000036  -0.000036   0.000056   0.000053   0.000106
      168  CL 3 XZ    0.000036   0.000056  -0.000036  -0.000053  -0.000106
      169  CL 3 YZ   -0.000056  -0.000036   0.000036   0.000053   0.000106
      170  CL 3 XXX   0.000001   0.000001  -0.000001  -0.000001  -0.000004
      171  CL 3 YYY  -0.000001  -0.000001   0.000001   0.000001   0.000004
      172  CL 3 ZZZ   0.000001   0.000001  -0.000001  -0.000001  -0.000004
      173  CL 3 XXY   0.000000   0.000000  -0.000002   0.000000  -0.000002
      174  CL 3 XXZ   0.000000  -0.000002   0.000000   0.000000   0.000002
      175  CL 3 YYX   0.000000   0.000000   0.000002   0.000000   0.000002
      176  CL 3 YYZ  -0.000002   0.000000   0.000000   0.000000   0.000002
      177  CL 3 ZZX   0.000000  -0.000002   0.000000   0.000000   0.000002
      178  CL 3 ZZY   0.000002   0.000000   0.000000   0.000000  -0.000002
      179  CL 3 XYZ   0.000002   0.000002  -0.000002  -0.000001  -0.000012
      180  CL 3 XXX  -0.000007  -0.000009   0.000009   0.000006   0.000036
      181  CL 3 YYY   0.000009   0.000007  -0.000009  -0.000006  -0.000036
      182  CL 3 ZZZ  -0.000009  -0.000009   0.000007   0.000006   0.000036
      183  CL 3 XXY   0.000000  -0.000005   0.000012   0.000004   0.000024
      184  CL 3 XXZ   0.000000   0.000012  -0.000005  -0.000004  -0.000024
      185  CL 3 YYX   0.000005   0.000000  -0.000012  -0.000004  -0.000024
      186  CL 3 YYZ   0.000012   0.000000  -0.000005  -0.000004  -0.000024
      187  CL 3 ZZX   0.000005   0.000012   0.000000  -0.000004  -0.000024
      188  CL 3 ZZY  -0.000012  -0.000005   0.000000   0.000004   0.000024
      189  CL 3 XYZ  -0.000016  -0.000016   0.000016   0.000009   0.000093
      190  CL 4  S   -0.204807   0.204807  -0.204807   0.204808   0.000000
      191  CL 4  S   -0.328219   0.328219  -0.328219   0.328218  -0.000002
      192  CL 4  S   -0.006309   0.006309  -0.006309   0.006313   0.000010
      193  CL 4  S    0.000715  -0.000715   0.000715  -0.000725  -0.000023
      194  CL 4  S   -0.000302   0.000302  -0.000302   0.000332   0.000091
      195  CL 4  S    0.000349  -0.000349   0.000349  -0.000498   0.000067
      196  CL 4  X   -0.000020   0.000020  -0.000020   0.000020   0.000002
      197  CL 4  Y   -0.000020   0.000020  -0.000020   0.000020   0.000002
      198  CL 4  Z    0.000020  -0.000020   0.000020  -0.000020  -0.000002
      199  CL 4  X    0.000009  -0.000010   0.000010  -0.000011  -0.000006
      200  CL 4  Y    0.000010  -0.000009   0.000010  -0.000011  -0.000006
      201  CL 4  Z   -0.000010   0.000010  -0.000009   0.000011   0.000006
      202  CL 4  X   -0.000010   0.000015  -0.000015   0.000017   0.000026
      203  CL 4  Y   -0.000015   0.000010  -0.000015   0.000017   0.000026
      204  CL 4  Z    0.000015  -0.000015   0.000010  -0.000017  -0.000026
      205  CL 4  X    0.000010  -0.000017   0.000017  -0.000030  -0.000009
      206  CL 4  Y    0.000017  -0.000010   0.000017  -0.000030  -0.000009
      207  CL 4  Z   -0.000017   0.000017  -0.000010   0.000030   0.000009
      208  CL 4  X    0.000090  -0.000111   0.000111  -0.000161  -0.000075
      209  CL 4  Y    0.000111  -0.000090   0.000111  -0.000161  -0.000075
      210  CL 4  Z   -0.000111   0.000111  -0.000090   0.000161   0.000075
      211  CL 4  S    0.000246  -0.000246   0.000246  -0.000411  -0.000097
      212  CL 4  X    0.000011  -0.000038   0.000038  -0.000031  -0.000008
      213  CL 4  Y    0.000038  -0.000011   0.000038  -0.000031  -0.000008
      214  CL 4  Z   -0.000038   0.000038  -0.000011   0.000031   0.000008
      215  CL 4 XX    0.000000   0.000000   0.000000   0.000000   0.000000
      216  CL 4 YY    0.000000   0.000000   0.000000   0.000000   0.000000
      217  CL 4 ZZ    0.000000   0.000000   0.000000   0.000000   0.000000
      218  CL 4 XY    0.000000   0.000000  -0.000001   0.000000   0.000003
      219  CL 4 XZ    0.000000  -0.000001   0.000000   0.000000  -0.000003
      220  CL 4 YZ    0.000001   0.000000   0.000000   0.000000  -0.000003
      221  CL 4 XX   -0.000001   0.000000   0.000000   0.000000   0.000000
      222  CL 4 YY    0.000000   0.000001   0.000000   0.000000   0.000000
      223  CL 4 ZZ    0.000000   0.000000  -0.000001   0.000000   0.000000
      224  CL 4 XY   -0.000002   0.000002  -0.000001   0.000002  -0.000002
      225  CL 4 XZ    0.000002  -0.000001   0.000002  -0.000002   0.000002
      226  CL 4 YZ    0.000001  -0.000002   0.000002  -0.000002   0.000002
      227  CL 4 XX   -0.000009  -0.000005   0.000005   0.000000   0.000000
      228  CL 4 YY    0.000005   0.000009   0.000005   0.000000   0.000000
      229  CL 4 ZZ    0.000005  -0.000005  -0.000009   0.000000   0.000000
      230  CL 4 XY    0.000036  -0.000036   0.000056  -0.000053  -0.000106
      231  CL 4 XZ   -0.000036   0.000056  -0.000036   0.000053   0.000106
      232  CL 4 YZ   -0.000056   0.000036  -0.000036   0.000053   0.000106
      233  CL 4 XXX   0.000001  -0.000001   0.000001  -0.000001  -0.000004
      234  CL 4 YYY   0.000001  -0.000001   0.000001  -0.000001  -0.000004
      235  CL 4 ZZZ  -0.000001   0.000001  -0.000001   0.000001   0.000004
      236  CL 4 XXY   0.000000   0.000000  -0.000002   0.000000   0.000002
      237  CL 4 XXZ   0.000000  -0.000002   0.000000   0.000000  -0.000002
      238  CL 4 YYX   0.000000   0.000000  -0.000002   0.000000   0.000002
      239  CL 4 YYZ   0.000002   0.000000   0.000000   0.000000  -0.000002
      240  CL 4 ZZX   0.000000   0.000002   0.000000   0.000000   0.000002
      241  CL 4 ZZY  -0.000002   0.000000   0.000000   0.000000   0.000002
      242  CL 4 XYZ   0.000002  -0.000002   0.000002  -0.000001  -0.000012
      243  CL 4 XXX  -0.000007   0.000009  -0.000009   0.000006   0.000036
      244  CL 4 YYY  -0.000009   0.000007  -0.000009   0.000006   0.000036
      245  CL 4 ZZZ   0.000009  -0.000009   0.000007  -0.000006  -0.000036
      246  CL 4 XXY   0.000000  -0.000005   0.000012  -0.000004  -0.000024
      247  CL 4 XXZ   0.000000   0.000012  -0.000005   0.000004   0.000024
      248  CL 4 YYX   0.000005   0.000000   0.000012  -0.000004  -0.000024
      249  CL 4 YYZ  -0.000012   0.000000  -0.000005   0.000004   0.000024
      250  CL 4 ZZX   0.000005  -0.000012   0.000000  -0.000004  -0.000024
      251  CL 4 ZZY   0.000012  -0.000005   0.000000  -0.000004  -0.000024
      252  CL 4 XYZ  -0.000016   0.000016  -0.000016   0.000009   0.000093
      253  CL 5  S    0.204807  -0.204807  -0.204807   0.204808   0.000000
      254  CL 5  S    0.328219  -0.328219  -0.328219   0.328218  -0.000002
      255  CL 5  S    0.006309  -0.006309  -0.006309   0.006313   0.000010
      256  CL 5  S   -0.000715   0.000715   0.000715  -0.000725  -0.000023
      257  CL 5  S    0.000302  -0.000302  -0.000302   0.000332   0.000091
      258  CL 5  S   -0.000349   0.000349   0.000349  -0.000498   0.000067
      259  CL 5  X   -0.000020   0.000020   0.000020  -0.000020  -0.000002
      260  CL 5  Y   -0.000020   0.000020   0.000020  -0.000020  -0.000002
      261  CL 5  Z   -0.000020   0.000020   0.000020  -0.000020  -0.000002
      262  CL 5  X    0.000009  -0.000010  -0.000010   0.000011   0.000006
      263  CL 5  Y    0.000010  -0.000009  -0.000010   0.000011   0.000006
      264  CL 5  Z    0.000010  -0.000010  -0.000009   0.000011   0.000006
      265  CL 5  X   -0.000010   0.000015   0.000015  -0.000017  -0.000026
      266  CL 5  Y   -0.000015   0.000010   0.000015  -0.000017  -0.000026
      267  CL 5  Z   -0.000015   0.000015   0.000010  -0.000017  -0.000026
      268  CL 5  X    0.000010  -0.000017  -0.000017   0.000030   0.000009
      269  CL 5  Y    0.000017  -0.000010  -0.000017   0.000030   0.000009
      270  CL 5  Z    0.000017  -0.000017  -0.000010   0.000030   0.000009
      271  CL 5  X    0.000090  -0.000111  -0.000111   0.000161   0.000075
      272  CL 5  Y    0.000111  -0.000090  -0.000111   0.000161   0.000075
      273  CL 5  Z    0.000111  -0.000111  -0.000090   0.000161   0.000075
      274  CL 5  S   -0.000246   0.000246   0.000246  -0.000411  -0.000097
      275  CL 5  X    0.000011  -0.000038  -0.000038   0.000031   0.000008
      276  CL 5  Y    0.000038  -0.000011  -0.000038   0.000031   0.000008
      277  CL 5  Z    0.000038  -0.000038  -0.000011   0.000031   0.000008
      278  CL 5 XX    0.000000   0.000000   0.000000   0.000000   0.000000
      279  CL 5 YY    0.000000   0.000000   0.000000   0.000000   0.000000
      280  CL 5 ZZ    0.000000   0.000000   0.000000   0.000000   0.000000
      281  CL 5 XY    0.000000   0.000000  -0.000001   0.000000   0.000003
      282  CL 5 XZ    0.000000  -0.000001   0.000000   0.000000   0.000003
      283  CL 5 YZ    0.000001   0.000000   0.000000   0.000000   0.000003
      284  CL 5 XX    0.000001   0.000000   0.000000   0.000000   0.000000
      285  CL 5 YY    0.000000  -0.000001   0.000000   0.000000   0.000000
      286  CL 5 ZZ    0.000000   0.000000  -0.000001   0.000000   0.000000
      287  CL 5 XY    0.000002  -0.000002  -0.000001   0.000002  -0.000002
      288  CL 5 XZ    0.000002  -0.000001  -0.000002   0.000002  -0.000002
      289  CL 5 YZ    0.000001  -0.000002  -0.000002   0.000002  -0.000002
      290  CL 5 XX    0.000009   0.000005   0.000005   0.000000   0.000000
      291  CL 5 YY   -0.000005  -0.000009   0.000005   0.000000   0.000000
      292  CL 5 ZZ   -0.000005   0.000005  -0.000009   0.000000   0.000000
      293  CL 5 XY   -0.000036   0.000036   0.000056  -0.000053  -0.000106
      294  CL 5 XZ   -0.000036   0.000056   0.000036  -0.000053  -0.000106
      295  CL 5 YZ   -0.000056   0.000036   0.000036  -0.000053  -0.000106
      296  CL 5 XXX   0.000001  -0.000001  -0.000001   0.000001   0.000004
      297  CL 5 YYY   0.000001  -0.000001  -0.000001   0.000001   0.000004
      298  CL 5 ZZZ   0.000001  -0.000001  -0.000001   0.000001   0.000004
      299  CL 5 XXY   0.000000   0.000000   0.000002   0.000000  -0.000002
      300  CL 5 XXZ   0.000000   0.000002   0.000000   0.000000  -0.000002
      301  CL 5 YYX   0.000000   0.000000   0.000002   0.000000  -0.000002
      302  CL 5 YYZ  -0.000002   0.000000   0.000000   0.000000  -0.000002
      303  CL 5 ZZX   0.000000   0.000002   0.000000   0.000000  -0.000002
      304  CL 5 ZZY  -0.000002   0.000000   0.000000   0.000000  -0.000002
      305  CL 5 XYZ  -0.000002   0.000002   0.000002  -0.000001  -0.000012
      306  CL 5 XXX  -0.000007   0.000009   0.000009  -0.000006  -0.000036
      307  CL 5 YYY  -0.000009   0.000007   0.000009  -0.000006  -0.000036
      308  CL 5 ZZZ  -0.000009   0.000009   0.000007  -0.000006  -0.000036
      309  CL 5 XXY   0.000000  -0.000005  -0.000012   0.000004   0.000024
      310  CL 5 XXZ   0.000000  -0.000012  -0.000005   0.000004   0.000024
      311  CL 5 YYX   0.000005   0.000000  -0.000012   0.000004   0.000024
      312  CL 5 YYZ   0.000012   0.000000  -0.000005   0.000004   0.000024
      313  CL 5 ZZX   0.000005  -0.000012   0.000000   0.000004   0.000024
      314  CL 5 ZZY   0.000012  -0.000005   0.000000   0.000004   0.000024
      315  CL 5 XYZ   0.000016  -0.000016  -0.000016   0.000009   0.000093
    
                          6          7          8          9         10
                      -10.5922   -10.5922   -10.5922   -10.5922    -8.0596
                         T2         T2         T2         A1         T2  
            xxxxxxxxxxxxxxxx
     ...... END OF RHF CALCULATION ......
     STEP CPU TIME =    53.54 TOTAL CPU TIME =      335.3 (    5.6 MIN)
     TOTAL WALL CLOCK TIME=      335.3 SECONDS, CPU UTILIZATION IS 100.00%
    
         ----------------------------------------------------------------
         PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
         ----------------------------------------------------------------
    
              -----------------
              ENERGY COMPONENTS
              -----------------
    
             WAVEFUNCTION NORMALIZATION =       1.0000000000
    
                    ONE ELECTRON ENERGY =   -3988.8853996358
                    TWO ELECTRON ENERGY =    1336.5088884646
               NUCLEAR REPULSION ENERGY =     525.1579399116
                                          ------------------
                           TOTAL ENERGY =   -2127.2185712596
    
     ELECTRON-ELECTRON POTENTIAL ENERGY =    1336.5088884646
      NUCLEUS-ELECTRON POTENTIAL ENERGY =   -6115.8387336135
       NUCLEUS-NUCLEUS POTENTIAL ENERGY =     525.1579399116
                                          ------------------
                 TOTAL POTENTIAL ENERGY =   -4254.1719052373
                   TOTAL KINETIC ENERGY =    2126.9533339777
                     VIRIAL RATIO (V/T) =       2.0001247029
    
              ---------------------------------------
              MULLIKEN AND LOWDIN POPULATION ANALYSES
              ---------------------------------------
    
         ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
    
                          1          2          3          4          5
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000030   0.000030   0.000030   0.000082   2.000076
        2             0.499992   0.499992   0.499992   0.499979  -0.000019
        3             0.499992   0.499992   0.499992   0.499979  -0.000019
        4             0.499992   0.499992   0.499992   0.499979  -0.000019
        5             0.499992   0.499992   0.499992   0.499979  -0.000019
    
                          6          7          8          9         10
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.008077   0.008077   0.008077   0.021979   0.000704
        2             0.497981   0.497981   0.497981   0.494505   0.499824
        3             0.497981   0.497981   0.497981   0.494505   0.499824
        4             0.497981   0.497981   0.497981   0.494505   0.499824
        5             0.497981   0.497981   0.497981   0.494505   0.499824
    
                         11         12         13         14         15
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000704   0.000704   0.001303   0.000301   0.000301
        2             0.499824   0.499824   0.499674   0.499925   0.499925
        3             0.499824   0.499824   0.499674   0.499925   0.499925
        4             0.499824   0.499824   0.499674   0.499925   0.499925
        5             0.499824   0.499824   0.499674   0.499925   0.499925
    
                         16         17         18         19         20
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000301   0.000185   0.000185   0.000185   0.000154
        2             0.499925   0.499954   0.499954   0.499954   0.499961
        3             0.499925   0.499954   0.499954   0.499954   0.499961
        4             0.499925   0.499954   0.499954   0.499954   0.499961
        5             0.499925   0.499954   0.499954   0.499954   0.499961
    
                         21         22         23         24         25
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.000154   2.000342   1.999102   1.999102   1.999102
        2             0.499961  -0.000086   0.000224   0.000224   0.000224
        3             0.499961  -0.000086   0.000224   0.000224   0.000224
        4             0.499961  -0.000086   0.000224   0.000224   0.000224
        5             0.499961  -0.000086   0.000224   0.000224   0.000224
    
                         26         27         28         29         30
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1            -0.245690   0.082269   0.082269   0.082269   0.503960
        2             0.561422   0.479433   0.479433   0.479433   0.374010
        3             0.561422   0.479433   0.479433   0.479433   0.374010
        4             0.561422   0.479433   0.479433   0.479433   0.374010
        5             0.561422   0.479433   0.479433   0.479433   0.374010
    
                         31         32         33         34         35
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.337100   0.337100   0.337100  -0.011839  -0.011839
        2             0.415725   0.415725   0.415725   0.502960   0.502960
        3             0.415725   0.415725   0.415725   0.502960   0.502960
        4             0.415725   0.415725   0.415725   0.502960   0.502960
        5             0.415725   0.415725   0.415725   0.502960   0.502960
    
                         36         37         38         39         40
    
                      2.000000   2.000000   2.000000   2.000000   2.000000
    
        1             0.099600   0.099600   0.099600   0.026120   0.026120
        2             0.475100   0.475100   0.475100   0.493470   0.493470
        3             0.475100   0.475100   0.475100   0.493470   0.493470
        4             0.475100   0.475100   0.475100   0.493470   0.493470
        5             0.475100   0.475100   0.475100   0.493470   0.493470
    
                         41
    
                      2.000000
    
        1             0.026120
        2             0.493470
        3             0.493470
        4             0.493470
        5             0.493470
    
                   ----- POPULATIONS IN EACH AO -----
                                 MULLIKEN      LOWDIN
                  1  SI 1  S      0.78760     0.90409
                  2  SI 1  S      1.18294     1.07338
                  3  SI 1  S      0.96300     0.92108
                  4  SI 1  S      1.02347     0.71755
                  5  SI 1  S      0.72092     0.16861
                  6  SI 1  S     -0.17894     0.12243
                  7  SI 1  X      0.65052     0.71766
                  8  SI 1  Y      0.65052     0.71766
                  9  SI 1  Z      0.65052     0.71766
                 10  SI 1  X      1.31598     1.16529
                 11  SI 1  Y      1.31598     1.16529
                 12  SI 1  Z      1.31598     1.16529
                 13  SI 1  X      0.16871     0.16818
                 14  SI 1  Y      0.16871     0.16818
                 15  SI 1  Z      0.16871     0.16818
                 16  SI 1  X      0.27889     0.16360
                 17  SI 1  Y      0.27889     0.16360
                 18  SI 1  Z      0.27889     0.16360
                 19  SI 1  X     -0.06915     0.08815
                 20  SI 1  Y     -0.06915     0.08815
                 21  SI 1  Z     -0.06915     0.08815
                 22  SI 1  S     -0.21316     0.04993
                 23  SI 1  X      0.04140     0.04054
                 24  SI 1  Y      0.04140     0.04054
                 25  SI 1  Z      0.04140     0.04054
                 26  SI 1 XX      0.00118     0.10768
                 27  SI 1 YY      0.00118     0.10768
                 28  SI 1 ZZ      0.00318     0.10768
                 29  SI 1 XY      0.00318     0.00317
                 30  SI 1 XZ      0.00318     0.00317
                 31  SI 1 YZ      0.00000     0.00317
                 32  SI 1 XX      0.03507     0.11009
                 33  SI 1 YY      0.03507     0.11009
                 34  SI 1 ZZ      0.07104     0.11009
                 35  SI 1 XY      0.07104     0.08372
                 36  SI 1 XZ      0.07104     0.08372
                 37  SI 1 YZ      0.00000     0.08372
                 38  SI 1 XX     -0.04793     0.12064
                 39  SI 1 YY     -0.04793     0.12064
                 40  SI 1 ZZ      0.05309     0.12064
                 41  SI 1 XY      0.05309     0.20793
                 42  SI 1 XZ      0.05309     0.20793
                 43  SI 1 YZ      0.00000     0.20793
                 44  SI 1 XXX     0.00345     0.06828
                 45  SI 1 YYY     0.00417     0.06828
                 46  SI 1 ZZZ     0.00374     0.06828
                 47  SI 1 XXY     0.00301     0.05258
                 48  SI 1 XXZ     0.00374     0.05258
                 49  SI 1 YYX     0.00537     0.05258
                 50  SI 1 YYZ     0.00345     0.05258
                 51  SI 1 ZZX     0.00000     0.05258
                 52  SI 1 ZZY     0.00000     0.05258
                 53  SI 1 XYZ     0.00000     0.00845
                 54  SI 1 XXX     0.01487     0.09220
                 55  SI 1 YYY     0.02213     0.09220
                 56  SI 1 ZZZ     0.01777     0.09220
                 57  SI 1 XXY     0.01050     0.14136
                 58  SI 1 XXZ     0.01777     0.14136
                 59  SI 1 YYX    -0.00915     0.14136
                 60  SI 1 YYZ     0.01487     0.14136
                 61  SI 1 ZZX     0.00000     0.14136
                 62  SI 1 ZZY     0.00000     0.14136
                 63  SI 1 XYZ     0.00000     0.12691
                 64  CL 2  S      0.77306     0.89804
                 65  CL 2  S      1.19282     1.07829
                 66  CL 2  S      0.94205     0.93481
                 67  CL 2  S      1.04349     0.74861
                 68  CL 2  S      0.98345     0.34707
                 69  CL 2  S      1.00722     0.31268
                 70  CL 2  X      0.61613     0.70222
                 71  CL 2  Y      0.61613     0.70222
                 72  CL 2  Z      0.61613     0.70222
                 73  CL 2  X      1.35391     1.20049
                 74  CL 2  Y      1.35391     1.20049
                 75  CL 2  Z      1.35391     1.20049
                 76  CL 2  X      0.41708     0.29555
                 77  CL 2  Y      0.41708     0.29555
                 78  CL 2  Z      0.41708     0.29555
                 79  CL 2  X      0.92938     0.42377
                 80  CL 2  Y      0.92938     0.42377
                 81  CL 2  Z      0.92938     0.42377
                 82  CL 2  X      0.48501     0.22031
                 83  CL 2  Y      0.48501     0.22031
                 84  CL 2  Z      0.48501     0.22031
                 85  CL 2  S      0.12163     0.06467
                 86  CL 2  X     -0.00587     0.05448
                 87  CL 2  Y     -0.00587     0.05448
                 88  CL 2  Z     -0.00587     0.05448
                 89  CL 2 XX      0.00009     0.12274
                 90  CL 2 YY      0.00009     0.12274
                 91  CL 2 ZZ      0.00029     0.12274
                 92  CL 2 XY      0.00029     0.00034
                 93  CL 2 XZ      0.00029     0.00034
                 94  CL 2 YZ      0.00000     0.00034
                 95  CL 2 XX      0.00142     0.22733
                 96  CL 2 YY      0.00142     0.22733
                 97  CL 2 ZZ      0.00461     0.22733
                 98  CL 2 XY      0.00461     0.00408
                 99  CL 2 XZ      0.00461     0.00408
                100  CL 2 YZ      0.00000     0.00408
                101  CL 2 XX      0.00764     0.04508
                102  CL 2 YY      0.00764     0.04508
                103  CL 2 ZZ      0.00970     0.04508
                104  CL 2 XY      0.00970     0.01579
                105  CL 2 XZ      0.00970     0.01579
                106  CL 2 YZ      0.00000     0.01579
                107  CL 2 XXX     0.00003     0.20866
                108  CL 2 YYY     0.00003     0.20866
                109  CL 2 ZZZ     0.00003     0.20866
                110  CL 2 XXY     0.00004     0.09007
                111  CL 2 XXZ     0.00003     0.09007
                112  CL 2 YYX     0.00013     0.09007
                113  CL 2 YYZ     0.00003     0.09007
                114  CL 2 ZZX     0.00000     0.09007
                115  CL 2 ZZY     0.00000     0.09007
                116  CL 2 XYZ     0.00000     0.00012
                117  CL 2 XXX     0.00085     0.23700
                118  CL 2 YYY     0.00122     0.23700
                119  CL 2 ZZZ     0.00099     0.23700
                120  CL 2 XXY     0.00063     0.10510
                121  CL 2 XXZ     0.00099     0.10510
                122  CL 2 YYX     0.00156     0.10510
                123  CL 2 YYZ     0.00085     0.10510
                124  CL 2 ZZX     0.00000     0.10510
                125  CL 2 ZZY     0.00000     0.10510
                126  CL 2 XYZ     0.00000     0.00432
                127  CL 3  S      0.77306     0.89804
                128  CL 3  S      1.19282     1.07829
                129  CL 3  S      0.94205     0.93481
                130  CL 3  S      1.04349     0.74861
                131  CL 3  S      0.98345     0.34707
                132  CL 3  S      1.00722     0.31268
                133  CL 3  X      0.61613     0.70222
                134  CL 3  Y      0.61613     0.70222
                135  CL 3  Z      0.61613     0.70222
                136  CL 3  X      1.35391     1.20049
                137  CL 3  Y      1.35391     1.20049
                138  CL 3  Z      1.35391     1.20049
                139  CL 3  X      0.41708     0.29555
                140  CL 3  Y      0.41708     0.29555
                141  CL 3  Z      0.41708     0.29555
                142  CL 3  X      0.92938     0.42377
                143  CL 3  Y      0.92938     0.42377
                144  CL 3  Z      0.92938     0.42377
                145  CL 3  X      0.48501     0.22031
                146  CL 3  Y      0.48501     0.22031
                147  CL 3  Z      0.48501     0.22031
                148  CL 3  S      0.12163     0.06467
                149  CL 3  X     -0.00587     0.05448
                150  CL 3  Y     -0.00587     0.05448
                151  CL 3  Z     -0.00587     0.05448
                152  CL 3 XX      0.00009     0.12274
                153  CL 3 YY      0.00009     0.12274
                154  CL 3 ZZ      0.00029     0.12274
                155  CL 3 XY      0.00029     0.00034
                156  CL 3 XZ      0.00029     0.00034
                157  CL 3 YZ      0.00000     0.00034
                158  CL 3 XX      0.00142     0.22733
                159  CL 3 YY      0.00142     0.22733
                160  CL 3 ZZ      0.00461     0.22733
                161  CL 3 XY      0.00461     0.00408
                162  CL 3 XZ      0.00461     0.00408
                163  CL 3 YZ      0.00000     0.00408
                164  CL 3 XX      0.00764     0.04508
                165  CL 3 YY      0.00764     0.04508
                166  CL 3 ZZ      0.00970     0.04508
                167  CL 3 XY      0.00970     0.01579
                168  CL 3 XZ      0.00970     0.01579
                169  CL 3 YZ      0.00000     0.01579
                170  CL 3 XXX     0.00003     0.20866
                171  CL 3 YYY     0.00003     0.20866
                172  CL 3 ZZZ     0.00003     0.20866
                173  CL 3 XXY     0.00004     0.09007
                174  CL 3 XXZ     0.00003     0.09007
                175  CL 3 YYX     0.00013     0.09007
                176  CL 3 YYZ     0.00003     0.09007
                177  CL 3 ZZX     0.00000     0.09007
                178  CL 3 ZZY     0.00000     0.09007
                179  CL 3 XYZ     0.00000     0.00012
                180  CL 3 XXX     0.00085     0.23700
                181  CL 3 YYY     0.00122     0.23700
                182  CL 3 ZZZ     0.00099     0.23700
                183  CL 3 XXY     0.00063     0.10510
                184  CL 3 XXZ     0.00099     0.10510
                185  CL 3 YYX     0.00156     0.10510
                186  CL 3 YYZ     0.00085     0.10510
                187  CL 3 ZZX     0.00000     0.10510
                188  CL 3 ZZY     0.00000     0.10510
                189  CL 3 XYZ     0.00000     0.00432
                190  CL 4  S      0.77306     0.89804
                191  CL 4  S      1.19282     1.07829
                192  CL 4  S      0.94205     0.93481
                193  CL 4  S      1.04349     0.74861
                194  CL 4  S      0.98345     0.34707
                195  CL 4  S      1.00722     0.31268
                196  CL 4  X      0.61613     0.70222
                197  CL 4  Y      0.61613     0.70222
                198  CL 4  Z      0.61613     0.70222
                199  CL 4  X      1.35391     1.20049
                200  CL 4  Y      1.35391     1.20049
                201  CL 4  Z      1.35391     1.20049
                202  CL 4  X      0.41708     0.29555
                203  CL 4  Y      0.41708     0.29555
                204  CL 4  Z      0.41708     0.29555
                205  CL 4  X      0.92938     0.42377
                206  CL 4  Y      0.92938     0.42377
                207  CL 4  Z      0.92938     0.42377
                208  CL 4  X      0.48501     0.22031
                209  CL 4  Y      0.48501     0.22031
                210  CL 4  Z      0.48501     0.22031
                211  CL 4  S      0.12163     0.06467
                212  CL 4  X     -0.00587     0.05448
                213  CL 4  Y     -0.00587     0.05448
                214  CL 4  Z     -0.00587     0.05448
                215  CL 4 XX      0.00009     0.12274
                216  CL 4 YY      0.00009     0.12274
                217  CL 4 ZZ      0.00029     0.12274
                218  CL 4 XY      0.00029     0.00034
                219  CL 4 XZ      0.00029     0.00034
                220  CL 4 YZ      0.00000     0.00034
                221  CL 4 XX      0.00142     0.22733
                222  CL 4 YY      0.00142     0.22733
                223  CL 4 ZZ      0.00461     0.22733
                224  CL 4 XY      0.00461     0.00408
                225  CL 4 XZ      0.00461     0.00408
                226  CL 4 YZ      0.00000     0.00408
                227  CL 4 XX      0.00764     0.04508
                228  CL 4 YY      0.00764     0.04508
                229  CL 4 ZZ      0.00970     0.04508
                230  CL 4 XY      0.00970     0.01579
                231  CL 4 XZ      0.00970     0.01579
                232  CL 4 YZ      0.00000     0.01579
                233  CL 4 XXX     0.00003     0.20866
                234  CL 4 YYY     0.00003     0.20866
                235  CL 4 ZZZ     0.00003     0.20866
                236  CL 4 XXY     0.00004     0.09007
                237  CL 4 XXZ     0.00003     0.09007
                238  CL 4 YYX     0.00013     0.09007
                239  CL 4 YYZ     0.00003     0.09007
                240  CL 4 ZZX     0.00000     0.09007
                241  CL 4 ZZY     0.00000     0.09007
                242  CL 4 XYZ     0.00000     0.00012
                243  CL 4 XXX     0.00085     0.23700
                244  CL 4 YYY     0.00122     0.23700
                245  CL 4 ZZZ     0.00099     0.23700
                246  CL 4 XXY     0.00063     0.10510
                247  CL 4 XXZ     0.00099     0.10510
                248  CL 4 YYX     0.00156     0.10510
                249  CL 4 YYZ     0.00085     0.10510
                250  CL 4 ZZX     0.00000     0.10510
                251  CL 4 ZZY     0.00000     0.10510
                252  CL 4 XYZ     0.00000     0.00432
                253  CL 5  S      0.77306     0.89804
                254  CL 5  S      1.19282     1.07829
                255  CL 5  S      0.94205     0.93481
                256  CL 5  S      1.04349     0.74861
                257  CL 5  S      0.98345     0.34707
                258  CL 5  S      1.00722     0.31268
                259  CL 5  X      0.61613     0.70222
                260  CL 5  Y      0.61613     0.70222
                261  CL 5  Z      0.61613     0.70222
                262  CL 5  X      1.35391     1.20049
                263  CL 5  Y      1.35391     1.20049
                264  CL 5  Z      1.35391     1.20049
                265  CL 5  X      0.41708     0.29555
                266  CL 5  Y      0.41708     0.29555
                267  CL 5  Z      0.41708     0.29555
                268  CL 5  X      0.92938     0.42377
                269  CL 5  Y      0.92938     0.42377
                270  CL 5  Z      0.92938     0.42377
                271  CL 5  X      0.48501     0.22031
                272  CL 5  Y      0.48501     0.22031
                273  CL 5  Z      0.48501     0.22031
                274  CL 5  S      0.12163     0.06467
                275  CL 5  X     -0.00587     0.05448
                276  CL 5  Y     -0.00587     0.05448
                277  CL 5  Z     -0.00587     0.05448
                278  CL 5 XX      0.00009     0.12274
                279  CL 5 YY      0.00009     0.12274
                280  CL 5 ZZ      0.00029     0.12274
                281  CL 5 XY      0.00029     0.00034
                282  CL 5 XZ      0.00029     0.00034
                283  CL 5 YZ      0.00000     0.00034
                284  CL 5 XX      0.00142     0.22733
                285  CL 5 YY      0.00142     0.22733
                286  CL 5 ZZ      0.00461     0.22733
                287  CL 5 XY      0.00461     0.00408
                288  CL 5 XZ      0.00461     0.00408
                289  CL 5 YZ      0.00000     0.00408
                290  CL 5 XX      0.00764     0.04508
                291  CL 5 YY      0.00764     0.04508
                292  CL 5 ZZ      0.00970     0.04508
                293  CL 5 XY      0.00970     0.01579
                294  CL 5 XZ      0.00970     0.01579
                295  CL 5 YZ      0.00000     0.01579
                296  CL 5 XXX     0.00003     0.20866
                297  CL 5 YYY     0.00003     0.20866
                298  CL 5 ZZZ     0.00003     0.20866
                299  CL 5 XXY     0.00004     0.09007
                300  CL 5 XXZ     0.00003     0.09007
                301  CL 5 YYX     0.00013     0.09007
                302  CL 5 YYZ     0.00003     0.09007
                303  CL 5 ZZX     0.00000     0.09007
                304  CL 5 ZZY     0.00000     0.09007
                305  CL 5 XYZ     0.00000     0.00012
                306  CL 5 XXX     0.00085     0.23700
                307  CL 5 YYY     0.00122     0.23700
                308  CL 5 ZZZ     0.00099     0.23700
                309  CL 5 XXY     0.00063     0.10510
                310  CL 5 XXZ     0.00099     0.10510
                311  CL 5 YYX     0.00156     0.10510
                312  CL 5 YYZ     0.00085     0.10510
                313  CL 5 ZZX     0.00000     0.10510
                314  CL 5 ZZY     0.00000     0.10510
                315  CL 5 XYZ     0.00000     0.00432
    
              ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
              (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
    
                 1           2           3           4           5
    
        1   11.2979737
        2    0.1552943  17.3670495
        3    0.1552943  -0.0007105  17.3670495
        4    0.1552943  -0.0007105  -0.0007105  17.3670495
        5    0.1552943  -0.0007105  -0.0007105  -0.0007105  17.3670495
    
              TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
           ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
        1 SI           11.919151    2.080849        14.667459   -0.667459
        2 CL           17.520212   -0.520212        16.833135    0.166865
        3 CL           17.520212   -0.520212        16.833135    0.166865
        4 CL           17.520212   -0.520212        16.833135    0.166865
        5 CL           17.520212   -0.520212        16.833135    0.166865
    
              MULLIKEN SPHERICAL HARMONIC POPULATIONS
           ATOM           S       P       D      F      G      H      I    TOTAL
        1 SI            4.29    7.16    0.36   0.12   0.00   0.00   0.00   11.92
        2 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
        3 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
        4 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
        5 CL            6.06   11.39    0.06   0.01   0.00   0.00   0.00   17.52
    
              -------------------------------
              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  2.029  0.693        1   3  2.029  0.693        1   4  2.029  0.693
        1   5  2.029  0.693        2   3  3.314  0.062        2   4  3.314  0.062
        2   5  3.314  0.062        3   4  3.314  0.062        3   5  3.314  0.062
        4   5  3.314  0.062
    
                           TOTAL       BONDED        FREE
          ATOM            VALENCE     VALENCE     VALENCE
        1 SI                2.772       2.772       0.000
        2 CL                0.879       0.879       0.000
        3 CL                0.879       0.879       0.000
        4 CL                0.879       0.879       0.000
        5 CL                0.879       0.879       0.000
    
              ---------------------
              ELECTROSTATIC MOMENTS
              ---------------------
    
     POINT   1           X           Y           Z (BOHR)    CHARGE
                     0.000000    0.000000    0.000000        0.00 (A.U.)
             DX          DY          DZ         /D/  (DEBYE)
         0.000000    0.000000    0.000000    0.000000
     ...... END OF PROPERTY EVALUATION ......
     STEP CPU TIME =     0.47 TOTAL CPU TIME =      335.7 (    5.6 MIN)
     TOTAL WALL CLOCK TIME=      335.7 SECONDS, CPU UTILIZATION IS 100.00%
    
     --------------------------   -----------------------------
     RHF-MP2 ENERGY CALCULATION   PROGRAM WRITTEN BY K.ISHIMURA
     --------------------------   -----------------------------
     NUMBER OF OCCUPIED ORBITALS            =   41
     NUMBER OF CORRELATED OCCUPIED ORBITALS =   16
     NUMBER OF VIRTUAL ORBITALS             =  229
     NUMBER OF BASIS FUNCTIONS              =  315
     NUMBER OF BASIS SHELLS                 =   85
     AO-TRANSFORMED INTEGRAL THRESHOLD      = 1.00E-09
     HALF-TRANSFORMED INTEGRAL THRESHOLD    = 1.98E-12
     TOTAL DISK REQUIRED (ALL PROCESSORS)=             78 MBYTES
                      DISK SPACE PER CORE=             78 MBYTES, USING P=    1
     MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES=     1413379
     MEMORY REQUIRED FOR    4TH INDEX TRANSF. AND MP2 ENERGY=    10185098
     BEGINNING MP2 INTEGRAL TRANSFORMATION...
     BEGINNING    1ST SHELL LOOP...
     BEGINNING   26TH SHELL LOOP...
     BEGINNING   51ST SHELL LOOP...
     BEGINNING   76TH SHELL LOOP...
    
     RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
                   E(0)=     -2127.2185712596
                   E(1)=         0.0
                   E(2)=        -0.8681126136
                 E(MP2)=     -2128.0866838732
     SPIN-COMPONENT-SCALED MP2 RESULTS ARE
                  E(2S)=        -0.6435616223
                  E(2T)=        -0.2245509913
                 E(2ST)=        -0.8471242772 = 6/5 * E(2S) + 1/3 * E(2T)
                SCS-MP2=     -2128.0656955368
     ..... DONE WITH MP2 ENERGY .....
     STEP CPU TIME =   261.35 TOTAL CPU TIME =      597.1 (   10.0 MIN)
     TOTAL WALL CLOCK TIME=      597.1 SECONDS, CPU UTILIZATION IS 100.00%
     STEP CPU TIME =     0.00 TOTAL CPU TIME =      597.1 (   10.0 MIN)
     TOTAL WALL CLOCK TIME=      597.1 SECONDS, CPU UTILIZATION IS 100.00%
    
        ----------------------------------------------------------------
            DETAILS OF G3(MP2) CALCULATIONS
        ----------------------------------------------------------------
        E(G3(MP2))@0K   = E(CCSD(T))   + DE(BASIS)   + ZPE(SCALED) + HLC
        E(G3(MP2))@298K = E(G3(MP2))@0K + (E(THERMAL) - ZPE)
        H(G3(MP2))      = E(G3(MP2))@298K + KT
        G(G3(MP2))      = H(G3(MP2)) - TDS
    
            E(CCSD(T))      = CCSD(T)/6-31G(D)//MP2/6-31G(D) FROZEN CORE
            DE(BASIS)       = E(MP2/G3MP2LARGE) - E(MP2/6-31G(D)) FROZEN CORE
            GEOMETRY MP2/6-31G(D) CORE CORRELATION INCLUDED
            ZPE AND OTHER THERMAL CALCULATIONS AT HF/6-31G(D)
            HLCS USED ARE:  A = 0.009170     B = 0.004455 HARTREE
    
    
        ----------------------------------------------------------------
                       SUMMARY OF G3(MP2) CALCULATIONS
        ----------------------------------------------------------------
        MP2/6-31G(D)    = -2127.643644   CCSD(T)/6-31G(D) = -2127.709069
        MP2/G3MP2LARGE  = -2128.086684   BASIS CONTRIBUT  =    -0.443040
        ZPE(HF/6-31G(D))=     0.006947   ZPE SCALE FACTOR =     0.892900
        HLC             =    -0.146720   FREE ENERGY      =    -0.022173
        THERMAL ENERGY  =     0.014067   THERMAL ENTHALPY =     0.015011
        ----------------------------------------------------------------
        E(G3(MP2)) @ 0K = -2128.291883   E(G3(MP2)) @298K = -2128.285596
        H(G3(MP2))      = -2128.284651   G(G3(MP2))       = -2128.321836
        ----------------------------------------------------------------
    
        ----------------------------------------------------------------
              HEAT OF FORMATION   (0K):    -159.70 KCAL/MOL
              HEAT OF FORMATION (298K):    -159.94 KCAL/MOL
        ----------------------------------------------------------------
              HEATS OF FORMATIONS BASED ON NIST DATABASE FROM 
              COMPUTATIONAL CHEMISTRY COMPARISON AND BENCHMARK DATABASE
        ----------------------------------------------------------------
    
     STEP CPU TIME =     0.01 TOTAL CPU TIME =      597.1 (   10.0 MIN)
     TOTAL WALL CLOCK TIME=      597.1 SECONDS, CPU UTILIZATION IS 100.00%
                     15357463 WORDS OF DYNAMIC MEMORY USED
     EXECUTION OF GAMESS TERMINATED NORMALLY Mon May 09 10:25:23 2011
     DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
    
     ----------------------------------------
     CPU timing information for all processes
     ========================================
     0: 548.905118 + 12.948083 = 561.853201
     1: 0.000000 + 0.031200 = 0.031200
     ----------------------------------------
               Disk usage (in bytes)
     ========================================
     ----------------------------------------
                Local date and time
     ========================================
    09.05.2011 - 10:25:29.75
    
    

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