----- GAMESS execution script 'rungms' -----
This job is running on host quad7
under operating system Linux at Wed Nov 6 15:30:05 CET 2019
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem           1K-blocks      Used Available Use% Mounted on
/dev/sda1            1922860892 1818125764   7059404 100% /scr
GAMESS temporary binary files will be written to /scr/giner
GAMESS supplementary output files will be written to /scr/giner
Copying input file 2.2816.CAS.inp to your run's scratch directory...

 Distributed Data Interface kickoff program.
 Initiating 1 compute processes on 1 nodes to run the following command:
 /opt/gamess/gamess.00.x 2.2816.CAS 

          ******************************************************
          *         GAMESS VERSION =  5 DEC 2014 (R1)          *
          *             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 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, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 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, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
     TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
     PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV

  ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY:
          JOE IVANIC, AARON WEST, 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
     NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
          WEI LI, 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: ANNA POMOGAEVA, 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
     NANJING UNIVERSITY: SHUHUA LI
     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
     UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
     TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
     NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE

 EXECUTION OF GAMESS BEGUN Wed Nov  6 15:30:05 2019

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL                                                                        
 INPUT CARD>   EXETYP= RUN                                                                  
 INPUT CARD>   COORD= UNIQUE  UNITS=BOHR                                                    
 INPUT CARD>   RUNTYP= ENERGY                                                               
 INPUT CARD>   SCFTYP=MCSCF                                                                 
 INPUT CARD>   CITYP=NONE                                                                   
 INPUT CARD>   MULT= 3                                                                      
 INPUT CARD>   ICHARG= 0                                                                    
 INPUT CARD>   MAXIT=100                                                                    
 INPUT CARD>   ISPHER =  1                                                                  
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $SYSTEM MEMORY=2757400000                                                      
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $GUESS                                                                         
 INPUT CARD>  GUESS=MOREAD                                                                  
 INPUT CARD>  NORB=10                                                                       
 INPUT CARD>  PRTMO=.T.                                                                     
 INPUT CARD> $END                                                                           
 INPUT CARD> PURIFY=.TRUE.                                                                  
 INPUT CARD>                                                                                
 INPUT CARD> $SCF                                                                           
 INPUT CARD>  DIRSCF=.T.                                                                    
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $TRANS DIRTRF=.TRUE. $END                                                      
 INPUT CARD>                                                                                
 INPUT CARD> $MCSCF                                                                         
 INPUT CARD>   FOCAS=.T.    SOSCF=.F.   FULLNR=.T.                                          
 INPUT CARD>   FORS=.T.                                                                     
 INPUT CARD>   CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.                                      
 INPUT CARD>   MAXIT=1000                                                                   
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $DRT                                                                           
 INPUT CARD>  NMCC=2 NDOC=5 NALP=2   NVAL=1  NEXT=0 ISTSYM=2                                
 INPUT CARD>  FORS=.TRUE.                                                                   
 INPUT CARD>  GROUP=D4H                                                                     
 INPUT CARD>  MXNINT=600000                                                                 
 INPUT CARD>  NPRT=2                                                                        
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $GUGDIA                                                                        
 INPUT CARD>  PRTTOL=0.0001                                                                 
 INPUT CARD>  NSTATE=1                                                                      
 INPUT CARD>  ITERMX=500                                                                    
 INPUT CARD>  NIMPRV=1                                                                      
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 2757400000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=ACCD         IGAUSS=       0      POLAR=NONE    
     NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F     BASNAM=        


     RUN TITLE
     ---------
    O_2 curve R=2.2816                                                           

 THE POINT GROUP OF THE MOLECULE IS DNH     
 THE ORDER OF THE PRINCIPAL AXIS IS     4

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 O           8.0     0.0000000000        0.0000000000       -1.1408000000
 O           8.0     0.0000000000        0.0000000000        1.1408000000

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

                1 O          2 O     

   1 O       0.0000000    1.2073708 *
   2 O       1.2073708 *  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)

 O         

     10   S       1         11720.0000000    0.000709645947
     10   S       2          1759.0000000    0.005467272292
     10   S       3           400.8000000    0.027823118610
     10   S       4           113.7000000    0.104747739711
     10   S       5            37.0300000    0.282920846357
     10   S       6            13.2700000    0.448495238698
     10   S       7             5.0250000    0.270816885213
     10   S       8             1.0130000    0.015450291607

     11   S       9         11720.0000000   -0.000314443412
     11   S      10          1759.0000000   -0.002482137681
     11   S      11           400.8000000   -0.012316355382
     11   S      12           113.7000000   -0.050538917344
     11   S      13            37.0300000   -0.139384903316
     11   S      14            13.2700000   -0.325077494818
     11   S      15             5.0250000   -0.229848307588
     11   S      16             1.0130000    1.095379346788

     12   S      17             0.3023000    1.000000000000

     13   P      18            17.7000000    0.062679166282
     13   P      19             3.8540000    0.333536565879
     13   P      20             1.0460000    0.741239641640

     14   P      21             0.2753000    1.000000000000

     15   D      22             1.1850000    1.000000000000

     16   S      23             0.0789600    1.000000000000

     17   P      24             0.0685600    1.000000000000

     18   D      25             0.3320000    1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS             =   18
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   50
 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                          =   16
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    3
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =    9
 NUMBER OF OCCUPIED ORBITALS (BETA )          =    7
 TOTAL NUMBER OF ATOMS                        =    2
 THE NUCLEAR REPULSION ENERGY IS       28.0504908836

 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
 ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06

     $CONTRL OPTIONS
     ---------------
 SCFTYP=MCSCF        RUNTYP=ENERGY       EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 DFTTYP=NONE         TDDFT =NONE    
 MULT  =       3     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=       1     NOSYM =       0     MAXIT =     100     UNITS =BOHR    
 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=  2757400000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=  2757400000 WORDS.
 TIMLIM=      525600.00 MINUTES, OR     365.0 DAYS.
 PARALL= F  BALTYP=  DLB     KDIAG=    0  COREFL= F
 MXSEQ2=     300 MXSEQ3=     150  mem10=         0

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

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

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

          ----------------------
          MCSCF INPUT PARAMETERS
          ----------------------
 CONVERGER SELECTION: FOCAS = F  SOSCF = F  FULLNR = T  QUD = F  JACOBI = F
 SECULAR EQUATION METHOD CISTEP = GUGA    
 --- GENERAL INPUT OPTIONS:
 MAXIT =    1000  MICIT =       1  ACURCY= 1.000E-05
 DAMP  =   0.000  CANONC=       T  ENGTOL= 1.000E-10
 EKT   =       F  NPUNCH=       2  NWORD =         0
 REGENERATE CI AFTER CONVERGENCE = NONE    
 DIABATIZATION AFTER CONVERGENCE =        F
 --- INPUT FOR FULLNR CONVERGER:
 METHOD=DM2       FORS  =       T  DROPC =       T
 LINSER=       F  FCORE =       F  NORB  =      50

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

     ------------------------------------------
     THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16
     ------------------------------------------

 -- 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   46

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A1G =    9     A1U =    0     B1G =    2     B1U =    2     A2G =    0
 A2U =    9     B2G =    2     B2U =    2     EG  =    5     EU  =    5

 ..... DONE SETTING UP THE RUN .....
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS  66.67%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 TIME TO DO   DIPOLE INTEGRALS=      0.00
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS  66.67%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =MOREAD            NORB  =      10          NORDER=       0
          MIX   =       F          PRTMO =       T          PUNMO =       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05
          SYMDEN=       F          PURIFY=       F

 INITIAL GUESS ORBITALS GENERATED BY MOREAD   ROUTINE.

 STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
 NUMBER OF CARTESIAN ATOMIC ORBITALS=         50
 NUMBER OF SPHERICAL CONTAMINANTS DROPPED=     4
 NUMBER OF LINEARLY DEPENDENT MOS DROPPED=     0
 TOTAL NUMBER OF MOS IN VARIATION SPACE=      46
 EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    10 ORBITALS ARE OCCUPIED (    2 CORE ORBITALS).
     1=A2U      2=A1G      3=A1G      4=A2U      5=EU       6=EU       7=A1G 
     8=EG       9=EG      10=A2U     11=A1G     12=A1G     13=A1G     14=A1G 
    15=A1G     16=A1G     17=B1G     18=B1G     19=B1U     20=B1U     21=A2U 
    22=A2U     23=A2U     24=A2U     25=A2U     26=A2U     27=B2G     28=B2G 
    29=B2U     30=B2U     31=EG      32=EG      33=EG      34=EG      35=EG  
    36=EG      37=EG      38=EG      39=EU      40=EU      41=EU      42=EU  
    43=EU      44=EU      45=EU      46=EU  

                              ----------------------
                              INITIAL GUESS ORBITALS
                              ----------------------

                      1          2          3          4          5
                  -35.4451   -35.4293   -10.4508    -9.8215    -9.6626
                     A2U        A1G        A1G        A2U        EU  
    1  O  1  S    0.708324   0.707265   0.032601  -0.019302   0.000000
    2  O  1  S   -0.007561  -0.016087   0.346026  -0.354559   0.000000
    3  O  1  S   -0.029276  -0.019525   0.339756  -0.539802   0.000000
    4  O  1  X    0.000000   0.000000   0.000000  -0.000000   0.450278
    5  O  1  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
    6  O  1  Z    0.004673   0.004839  -0.045787   0.134452   0.000000
    7  O  1  X    0.000000   0.000000   0.000000  -0.000000   0.267105
    8  O  1  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
    9  O  1  Z   -0.009591   0.002300  -0.054573  -0.025908   0.000000
   10  O  1 XX   -0.000357   0.000239  -0.005190  -0.004822   0.000000
   11  O  1 YY   -0.000357   0.000239  -0.005190  -0.004822   0.000000
   12  O  1 ZZ    0.000714  -0.000477   0.010380   0.009644   0.000000
   13  O  1 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   14  O  1 XZ    0.000000   0.000000   0.000000  -0.000000   0.026719
   15  O  1 YZ    0.000000   0.000000   0.000000  -0.000000   0.000000
   16  O  1  S   -0.008434  -0.000571   0.016470  -0.118896   0.000000
   17  O  1  X    0.000000   0.000000   0.000000  -0.000000   0.012215
   18  O  1  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
   19  O  1  Z   -0.001643   0.000456  -0.006533  -0.019870   0.000000
   20  O  1 XX    0.001571   0.000498  -0.001158   0.010408   0.000000
   21  O  1 YY    0.001571   0.000498  -0.001158   0.010408   0.000000
   22  O  1 ZZ   -0.003141  -0.000995   0.002316  -0.020816   0.000000
   23  O  1 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   24  O  1 XZ    0.000000   0.000000   0.000000  -0.000000   0.015154
   25  O  1 YZ    0.000000   0.000000   0.000000  -0.000000   0.000000
   26  O  2  S   -0.708324   0.707265   0.032601   0.019302   0.000000
   27  O  2  S    0.007561  -0.016087   0.346026   0.354559   0.000000
   28  O  2  S    0.029276  -0.019525   0.339756   0.539802   0.000000
   29  O  2  X    0.000000   0.000000   0.000000  -0.000000   0.450278
   30  O  2  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
   31  O  2  Z    0.004673  -0.004839   0.045787   0.134452   0.000000
   32  O  2  X    0.000000   0.000000   0.000000  -0.000000   0.267105
   33  O  2  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
   34  O  2  Z   -0.009591  -0.002300   0.054573  -0.025908   0.000000
   35  O  2 XX    0.000357   0.000239  -0.005190   0.004822   0.000000
   36  O  2 YY    0.000357   0.000239  -0.005190   0.004822   0.000000
   37  O  2 ZZ   -0.000714  -0.000477   0.010380  -0.009644   0.000000
   38  O  2 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   39  O  2 XZ    0.000000   0.000000   0.000000  -0.000000  -0.026719
   40  O  2 YZ    0.000000   0.000000   0.000000  -0.000000   0.000000
   41  O  2  S    0.008434  -0.000571   0.016470   0.118896   0.000000
   42  O  2  X    0.000000   0.000000   0.000000  -0.000000   0.012215
   43  O  2  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
   44  O  2  Z   -0.001643  -0.000456   0.006533  -0.019870   0.000000
   45  O  2 XX   -0.001571   0.000498  -0.001158  -0.010408   0.000000
   46  O  2 YY   -0.001571   0.000498  -0.001158  -0.010408   0.000000
   47  O  2 ZZ    0.003141  -0.000995   0.002316   0.020816   0.000000
   48  O  2 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   49  O  2 XZ    0.000000   0.000000   0.000000  -0.000000  -0.015154
   50  O  2 YZ    0.000000   0.000000   0.000000  -0.000000   0.000000

                      6          7          8          9         10
                   -9.6626   -10.7403    -9.6208    -9.6208   -10.8558
                     EU         A1G        EG         EG         A2U 
    1  O  1  S    0.000000   0.000977   0.000000   0.000000   0.036758
    2  O  1  S    0.000000  -0.036274   0.000000   0.000000   0.247488
    3  O  1  S    0.000000   0.103046   0.000000   0.000000   0.378732
    4  O  1  X    0.000000  -0.000000   0.000000   0.537801   0.000000
    5  O  1  Y    0.450278  -0.000000   0.537801   0.000000   0.000000
    6  O  1  Z    0.000000  -0.487804   0.000000   0.000000   0.721421
    7  O  1  X    0.000000  -0.000000   0.000000   0.391495   0.000000
    8  O  1  Y    0.267105  -0.000000   0.391495   0.000000   0.000000
    9  O  1  Z    0.000000  -0.236119   0.000000   0.000000   0.319259
   10  O  1 XX    0.000000   0.015775   0.000000   0.000000   0.005605
   11  O  1 YY    0.000000   0.015775   0.000000   0.000000   0.005605
   12  O  1 ZZ    0.000000  -0.031551   0.000000   0.000000  -0.011210
   13  O  1 XY    0.000000  -0.000000   0.000000   0.000000   0.000000
   14  O  1 XZ    0.000000  -0.000000   0.000000  -0.005587   0.000000
   15  O  1 YZ    0.026719  -0.000000  -0.005587   0.000000   0.000000
   16  O  1  S    0.000000   0.033621   0.000000   0.000000   0.174666
   17  O  1  X    0.000000  -0.000000   0.000000   0.045273   0.000000
   18  O  1  Y    0.012215  -0.000000   0.045273   0.000000   0.000000
   19  O  1  Z    0.000000   0.001872   0.000000   0.000000   0.035620
   20  O  1 XX    0.000000   0.012476   0.000000   0.000000  -0.001038
   21  O  1 YY    0.000000   0.012476   0.000000   0.000000  -0.001038
   22  O  1 ZZ    0.000000  -0.024952   0.000000   0.000000   0.002077
   23  O  1 XY    0.000000  -0.000000   0.000000   0.000000   0.000000
   24  O  1 XZ    0.000000  -0.000000   0.000000   0.012132   0.000000
   25  O  1 YZ    0.015154  -0.000000   0.012132   0.000000   0.000000
   26  O  2  S    0.000000   0.000977   0.000000   0.000000  -0.036758
   27  O  2  S    0.000000  -0.036274   0.000000   0.000000  -0.247488
   28  O  2  S    0.000000   0.103046   0.000000   0.000000  -0.378732
   29  O  2  X    0.000000  -0.000000   0.000000  -0.537801   0.000000
   30  O  2  Y    0.450278  -0.000000  -0.537801   0.000000   0.000000
   31  O  2  Z    0.000000   0.487804   0.000000   0.000000   0.721421
   32  O  2  X    0.000000  -0.000000   0.000000  -0.391495   0.000000
   33  O  2  Y    0.267105  -0.000000  -0.391495   0.000000   0.000000
   34  O  2  Z    0.000000   0.236119   0.000000   0.000000   0.319259
   35  O  2 XX    0.000000   0.015775   0.000000   0.000000  -0.005605
   36  O  2 YY    0.000000   0.015775   0.000000   0.000000  -0.005605
   37  O  2 ZZ    0.000000  -0.031551   0.000000   0.000000   0.011210
   38  O  2 XY    0.000000  -0.000000   0.000000   0.000000   0.000000
   39  O  2 XZ    0.000000  -0.000000   0.000000  -0.005587   0.000000
   40  O  2 YZ   -0.026719  -0.000000  -0.005587   0.000000   0.000000
   41  O  2  S    0.000000   0.033621   0.000000   0.000000  -0.174666
   42  O  2  X    0.000000  -0.000000   0.000000  -0.045273   0.000000
   43  O  2  Y    0.012215  -0.000000  -0.045273   0.000000   0.000000
   44  O  2  Z    0.000000  -0.001872   0.000000   0.000000   0.035620
   45  O  2 XX    0.000000   0.012476   0.000000   0.000000   0.001038
   46  O  2 YY    0.000000   0.012476   0.000000   0.000000   0.001038
   47  O  2 ZZ    0.000000  -0.024952   0.000000   0.000000  -0.002077
   48  O  2 XY    0.000000  -0.000000   0.000000   0.000000   0.000000
   49  O  2 XZ    0.000000  -0.000000   0.000000   0.012132   0.000000
   50  O  2 YZ   -0.015154  -0.000000   0.012132   0.000000   0.000000

                     11         12         13         14         15
                   -4.2765    -6.0557    -3.5045    -5.4231    -5.6474
                     A1G        A1G        A1G        A1G        A1G 
    1  O  1  S   -0.228072   0.594168  -0.017520  -0.040828  -0.077507
    2  O  1  S   -0.564901   1.267086  -0.026319  -0.107816  -0.311021
    3  O  1  S    1.812663  -0.464594  -0.127201  -0.005296  -0.075737
    4  O  1  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
    5  O  1  Y   -0.000000   0.000000   0.000000  -0.000000   0.000000
    6  O  1  Z    0.288920   0.431784  -0.381844   0.465878   0.091100
    7  O  1  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
    8  O  1  Y   -0.000000   0.000000   0.000000  -0.000000   0.000000
    9  O  1  Z   -0.560721  -0.645529   0.739702  -0.414621  -0.122992
   10  O  1 XX   -0.117736  -0.099601  -0.043224   0.203583  -0.207937
   11  O  1 YY   -0.117736  -0.099601  -0.043224   0.203583  -0.207937
   12  O  1 ZZ    0.235472   0.199203   0.086448  -0.407166   0.415873
   13  O  1 XY   -0.000000   0.000000   0.000000  -0.000000   0.000000
   14  O  1 XZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   15  O  1 YZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   16  O  1  S   -0.791708   0.067986   0.459263   0.284255   0.457270
   17  O  1  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
   18  O  1  Y   -0.000000   0.000000   0.000000  -0.000000   0.000000
   19  O  1  Z   -0.711012  -0.355904  -1.430768  -0.285648   0.110339
   20  O  1 XX    0.457111   0.522558   0.036220  -0.166518   0.108593
   21  O  1 YY    0.457111   0.522558   0.036220  -0.166518   0.108593
   22  O  1 ZZ   -0.914223  -1.045116  -0.072439   0.333035  -0.217187
   23  O  1 XY   -0.000000   0.000000   0.000000  -0.000000   0.000000
   24  O  1 XZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   25  O  1 YZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   26  O  2  S   -0.228072   0.594168  -0.017520  -0.040828  -0.077507
   27  O  2  S   -0.564901   1.267086  -0.026319  -0.107816  -0.311021
   28  O  2  S    1.812663  -0.464594  -0.127201  -0.005296  -0.075737
   29  O  2  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
   30  O  2  Y   -0.000000   0.000000   0.000000  -0.000000   0.000000
   31  O  2  Z   -0.288920  -0.431784   0.381844  -0.465878  -0.091100
   32  O  2  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
   33  O  2  Y   -0.000000   0.000000   0.000000  -0.000000   0.000000
   34  O  2  Z    0.560721   0.645529  -0.739702   0.414621   0.122992
   35  O  2 XX   -0.117736  -0.099601  -0.043224   0.203583  -0.207937
   36  O  2 YY   -0.117736  -0.099601  -0.043224   0.203583  -0.207937
   37  O  2 ZZ    0.235472   0.199203   0.086448  -0.407166   0.415873
   38  O  2 XY   -0.000000   0.000000   0.000000  -0.000000   0.000000
   39  O  2 XZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   40  O  2 YZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   41  O  2  S   -0.791708   0.067986   0.459263   0.284255   0.457270
   42  O  2  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
   43  O  2  Y   -0.000000   0.000000   0.000000  -0.000000   0.000000
   44  O  2  Z    0.711012   0.355904   1.430768   0.285648  -0.110339
   45  O  2 XX    0.457111   0.522558   0.036220  -0.166518   0.108593
   46  O  2 YY    0.457111   0.522558   0.036220  -0.166518   0.108593
   47  O  2 ZZ   -0.914223  -1.045116  -0.072439   0.333035  -0.217187
   48  O  2 XY   -0.000000   0.000000   0.000000  -0.000000   0.000000
   49  O  2 XZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   50  O  2 YZ   -0.000000   0.000000   0.000000  -0.000000   0.000000

                     16         17         18         19         20
                   -6.5757    -4.8965    -6.4342    -4.1567    -6.3053
                     A1G        B1G        B1G        B1U        B1U 
    1  O  1  S    0.008556   0.000000  -0.000000  -0.000000  -0.000000
    2  O  1  S    0.071682   0.000000  -0.000000  -0.000000  -0.000000
    3  O  1  S   -0.027217   0.000000  -0.000000  -0.000000  -0.000000
    4  O  1  X    0.000000   0.000000  -0.000000  -0.000000  -0.000000
    5  O  1  Y    0.000000   0.000000  -0.000000  -0.000000  -0.000000
    6  O  1  Z    0.008621   0.000000  -0.000000  -0.000000  -0.000000
    7  O  1  X    0.000000   0.000000  -0.000000  -0.000000  -0.000000
    8  O  1  Y    0.000000   0.000000  -0.000000  -0.000000  -0.000000
    9  O  1  Z   -0.149592   0.000000  -0.000000  -0.000000  -0.000000
   10  O  1 XX   -0.184594   0.654662  -0.266273  -0.000000  -0.000000
   11  O  1 YY   -0.184594  -0.654662   0.266273  -0.000000  -0.000000
   12  O  1 ZZ    0.369188   0.000000  -0.000000  -0.000000  -0.000000
   13  O  1 XY    0.000000   0.000000  -0.000000  -0.638808   0.550186
   14  O  1 XZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   15  O  1 YZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   16  O  1  S   -0.140066   0.000000  -0.000000  -0.000000  -0.000000
   17  O  1  X    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   18  O  1  Y    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   19  O  1  Z   -0.117062   0.000000  -0.000000  -0.000000  -0.000000
   20  O  1 XX   -0.151747  -0.491751  -0.354485  -0.000000  -0.000000
   21  O  1 YY   -0.151747   0.491751   0.354485  -0.000000  -0.000000
   22  O  1 ZZ    0.303494   0.000000  -0.000000  -0.000000  -0.000000
   23  O  1 XY    0.000000   0.000000  -0.000000   1.027226   0.342148
   24  O  1 XZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   25  O  1 YZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   26  O  2  S    0.008556   0.000000  -0.000000  -0.000000  -0.000000
   27  O  2  S    0.071682   0.000000  -0.000000  -0.000000  -0.000000
   28  O  2  S   -0.027217   0.000000  -0.000000  -0.000000  -0.000000
   29  O  2  X    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   30  O  2  Y    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   31  O  2  Z   -0.008621   0.000000  -0.000000  -0.000000  -0.000000
   32  O  2  X    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   33  O  2  Y    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   34  O  2  Z    0.149592   0.000000  -0.000000  -0.000000  -0.000000
   35  O  2 XX   -0.184594   0.654662  -0.266273  -0.000000  -0.000000
   36  O  2 YY   -0.184594  -0.654662   0.266273  -0.000000  -0.000000
   37  O  2 ZZ    0.369188   0.000000  -0.000000  -0.000000  -0.000000
   38  O  2 XY    0.000000   0.000000  -0.000000   0.638808  -0.550186
   39  O  2 XZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   40  O  2 YZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   41  O  2  S   -0.140066   0.000000  -0.000000  -0.000000  -0.000000
   42  O  2  X    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   43  O  2  Y    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   44  O  2  Z    0.117062   0.000000  -0.000000  -0.000000  -0.000000
   45  O  2 XX   -0.151747  -0.491751  -0.354485  -0.000000  -0.000000
   46  O  2 YY   -0.151747   0.491751   0.354485  -0.000000  -0.000000
   47  O  2 ZZ    0.303494   0.000000  -0.000000  -0.000000  -0.000000
   48  O  2 XY    0.000000   0.000000  -0.000000  -1.027226  -0.342148
   49  O  2 XZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000
   50  O  2 YZ    0.000000   0.000000  -0.000000  -0.000000  -0.000000

                     21         22         23         24         25
                   -2.3504    -3.0767    -5.2669    -4.1917    -6.1024
                     A2U        A2U        A2U        A2U        A2U 
    1  O  1  S    0.878196  -0.817155   0.378332  -0.076007   0.129459
    2  O  1  S    1.550594  -1.510423   0.899451  -0.092482   0.352571
    3  O  1  S  -12.329855   8.133947  -0.529440  -0.057432   0.119059
    4  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
    5  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    6  O  1  Z   -0.044103   0.156309  -0.299919   0.063034   0.381340
    7  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
    8  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    9  O  1  Z  -10.151435   4.651856   0.971565   0.251573  -0.215012
   10  O  1 XX    0.000931  -0.054029   0.026353  -0.473894  -0.228736
   11  O  1 YY    0.000931  -0.054029   0.026353  -0.473894  -0.228736
   12  O  1 ZZ   -0.001862   0.108057  -0.052706   0.947788   0.457473
   13  O  1 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   14  O  1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   15  O  1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   16  O  1  S  -19.684032  -7.208716   0.018823   0.050377  -0.052830
   17  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   18  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   19  O  1  Z   -5.185786  -2.543087  -0.516367  -0.152297   0.188380
   20  O  1 XX    1.548686  -0.712740  -0.114598   0.365200  -0.228141
   21  O  1 YY    1.548686  -0.712740  -0.114598   0.365200  -0.228141
   22  O  1 ZZ   -3.097372   1.425480   0.229195  -0.730400   0.456282
   23  O  1 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   24  O  1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   25  O  1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   26  O  2  S   -0.878196   0.817155  -0.378332   0.076007  -0.129459
   27  O  2  S   -1.550594   1.510423  -0.899451   0.092482  -0.352571
   28  O  2  S   12.329855  -8.133947   0.529440   0.057432  -0.119059
   29  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   30  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   31  O  2  Z   -0.044103   0.156309  -0.299919   0.063034   0.381340
   32  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   33  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   34  O  2  Z  -10.151435   4.651856   0.971565   0.251573  -0.215012
   35  O  2 XX   -0.000931   0.054029  -0.026353   0.473894   0.228736
   36  O  2 YY   -0.000931   0.054029  -0.026353   0.473894   0.228736
   37  O  2 ZZ    0.001862  -0.108057   0.052706  -0.947788  -0.457473
   38  O  2 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   39  O  2 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   40  O  2 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   41  O  2  S   19.684032   7.208716  -0.018823  -0.050377   0.052830
   42  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   43  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   44  O  2  Z   -5.185786  -2.543087  -0.516367  -0.152297   0.188380
   45  O  2 XX   -1.548686   0.712740   0.114598  -0.365200   0.228141
   46  O  2 YY   -1.548686   0.712740   0.114598  -0.365200   0.228141
   47  O  2 ZZ    3.097372  -1.425480  -0.229195   0.730400  -0.456282
   48  O  2 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   49  O  2 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   50  O  2 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000

                     26         27         28         29         30
                   -4.2665    -4.8965    -6.4342    -4.1567    -6.3053
                     A2U        B2G        B2G        B2U        B2U 
    1  O  1  S    0.049998   0.000000   0.000000  -0.000000  -0.000000
    2  O  1  S    0.199313   0.000000   0.000000  -0.000000  -0.000000
    3  O  1  S    0.056534   0.000000   0.000000  -0.000000  -0.000000
    4  O  1  X    0.000000   0.000000   0.000000  -0.000000  -0.000000
    5  O  1  Y    0.000000   0.000000   0.000000  -0.000000  -0.000000
    6  O  1  Z   -0.221071   0.000000   0.000000  -0.000000  -0.000000
    7  O  1  X    0.000000   0.000000   0.000000  -0.000000  -0.000000
    8  O  1  Y    0.000000   0.000000   0.000000  -0.000000  -0.000000
    9  O  1  Z    0.059598   0.000000   0.000000  -0.000000  -0.000000
   10  O  1 XX   -0.007627   0.000000   0.000000  -0.553224   0.476475
   11  O  1 YY   -0.007627   0.000000   0.000000   0.553224  -0.476475
   12  O  1 ZZ    0.015254   0.000000   0.000000  -0.000000  -0.000000
   13  O  1 XY    0.000000   0.755939   0.307465  -0.000000  -0.000000
   14  O  1 XZ    0.000000   0.000000   0.000000  -0.000000  -0.000000
   15  O  1 YZ    0.000000   0.000000   0.000000  -0.000000  -0.000000
   16  O  1  S   -0.156338   0.000000   0.000000  -0.000000  -0.000000
   17  O  1  X    0.000000   0.000000   0.000000  -0.000000  -0.000000
   18  O  1  Y    0.000000   0.000000   0.000000  -0.000000  -0.000000
   19  O  1  Z    0.501834   0.000000   0.000000  -0.000000  -0.000000
   20  O  1 XX    0.075010   0.000000   0.000000   0.889604   0.296309
   21  O  1 YY    0.075010   0.000000   0.000000  -0.889604  -0.296309
   22  O  1 ZZ   -0.150020   0.000000   0.000000  -0.000000  -0.000000
   23  O  1 XY    0.000000  -0.567825   0.409325  -0.000000  -0.000000
   24  O  1 XZ    0.000000   0.000000   0.000000  -0.000000  -0.000000
   25  O  1 YZ    0.000000   0.000000   0.000000  -0.000000  -0.000000
   26  O  2  S   -0.049998   0.000000   0.000000  -0.000000  -0.000000
   27  O  2  S   -0.199313   0.000000   0.000000  -0.000000  -0.000000
   28  O  2  S   -0.056534   0.000000   0.000000  -0.000000  -0.000000
   29  O  2  X    0.000000   0.000000   0.000000  -0.000000  -0.000000
   30  O  2  Y    0.000000   0.000000   0.000000  -0.000000  -0.000000
   31  O  2  Z   -0.221071   0.000000   0.000000  -0.000000  -0.000000
   32  O  2  X    0.000000   0.000000   0.000000  -0.000000  -0.000000
   33  O  2  Y    0.000000   0.000000   0.000000  -0.000000  -0.000000
   34  O  2  Z    0.059598   0.000000   0.000000  -0.000000  -0.000000
   35  O  2 XX    0.007627   0.000000   0.000000   0.553224  -0.476475
   36  O  2 YY    0.007627   0.000000   0.000000  -0.553224   0.476475
   37  O  2 ZZ   -0.015254   0.000000   0.000000  -0.000000  -0.000000
   38  O  2 XY    0.000000   0.755939   0.307465  -0.000000  -0.000000
   39  O  2 XZ    0.000000   0.000000   0.000000  -0.000000  -0.000000
   40  O  2 YZ    0.000000   0.000000   0.000000  -0.000000  -0.000000
   41  O  2  S    0.156338   0.000000   0.000000  -0.000000  -0.000000
   42  O  2  X    0.000000   0.000000   0.000000  -0.000000  -0.000000
   43  O  2  Y    0.000000   0.000000   0.000000  -0.000000  -0.000000
   44  O  2  Z    0.501834   0.000000   0.000000  -0.000000  -0.000000
   45  O  2 XX   -0.075010   0.000000   0.000000  -0.889604  -0.296309
   46  O  2 YY   -0.075010   0.000000   0.000000   0.889604   0.296309
   47  O  2 ZZ    0.150020   0.000000   0.000000  -0.000000  -0.000000
   48  O  2 XY    0.000000  -0.567825   0.409325  -0.000000  -0.000000
   49  O  2 XZ    0.000000   0.000000   0.000000  -0.000000  -0.000000
   50  O  2 YZ    0.000000   0.000000   0.000000  -0.000000  -0.000000

                     31         32         33         34         35
                   -4.4055    -2.8983    -5.3350    -6.5371    -4.4055
                     EG         EG         EG         EG         EG  
    1  O  1  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
    2  O  1  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
    3  O  1  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
    4  O  1  X    0.000000  -0.000000   0.000000   0.000000  -0.335821
    5  O  1  Y   -0.335821   0.173717  -0.418743   0.356846  -0.000000
    6  O  1  Z    0.000000  -0.000000   0.000000   0.000000  -0.000000
    7  O  1  X    0.000000  -0.000000   0.000000   0.000000   2.557700
    8  O  1  Y    2.557700  -0.300042   0.401974  -0.120552  -0.000000
    9  O  1  Z    0.000000  -0.000000   0.000000   0.000000  -0.000000
   10  O  1 XX    0.000000  -0.000000   0.000000   0.000000  -0.000000
   11  O  1 YY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   12  O  1 ZZ    0.000000  -0.000000   0.000000   0.000000  -0.000000
   13  O  1 XY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   14  O  1 XZ    0.000000  -0.000000   0.000000   0.000000  -0.324203
   15  O  1 YZ   -0.324203  -0.172054   0.589183   0.606493  -0.000000
   16  O  1  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
   17  O  1  X    0.000000  -0.000000   0.000000   0.000000  -0.132080
   18  O  1  Y   -0.132080   2.044910   0.250515  -0.066367  -0.000000
   19  O  1  Z    0.000000  -0.000000   0.000000   0.000000  -0.000000
   20  O  1 XX    0.000000  -0.000000   0.000000   0.000000  -0.000000
   21  O  1 YY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   22  O  1 ZZ    0.000000  -0.000000   0.000000   0.000000  -0.000000
   23  O  1 XY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   24  O  1 XZ    0.000000  -0.000000   0.000000   0.000000   2.119225
   25  O  1 YZ    2.119225   0.488024  -0.443374   0.285513  -0.000000
   26  O  2  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
   27  O  2  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
   28  O  2  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
   29  O  2  X    0.000000  -0.000000   0.000000   0.000000   0.335821
   30  O  2  Y    0.335821  -0.173717   0.418743  -0.356846  -0.000000
   31  O  2  Z    0.000000  -0.000000   0.000000   0.000000  -0.000000
   32  O  2  X    0.000000  -0.000000   0.000000   0.000000  -2.557700
   33  O  2  Y   -2.557700   0.300042  -0.401974   0.120552  -0.000000
   34  O  2  Z    0.000000  -0.000000   0.000000   0.000000  -0.000000
   35  O  2 XX    0.000000  -0.000000   0.000000   0.000000  -0.000000
   36  O  2 YY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   37  O  2 ZZ    0.000000  -0.000000   0.000000   0.000000  -0.000000
   38  O  2 XY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   39  O  2 XZ    0.000000  -0.000000   0.000000   0.000000  -0.324203
   40  O  2 YZ   -0.324203  -0.172054   0.589183   0.606493  -0.000000
   41  O  2  S    0.000000  -0.000000   0.000000   0.000000  -0.000000
   42  O  2  X    0.000000  -0.000000   0.000000   0.000000   0.132080
   43  O  2  Y    0.132080  -2.044910  -0.250515   0.066367  -0.000000
   44  O  2  Z    0.000000  -0.000000   0.000000   0.000000  -0.000000
   45  O  2 XX    0.000000  -0.000000   0.000000   0.000000  -0.000000
   46  O  2 YY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   47  O  2 ZZ    0.000000  -0.000000   0.000000   0.000000  -0.000000
   48  O  2 XY    0.000000  -0.000000   0.000000   0.000000  -0.000000
   49  O  2 XZ    0.000000  -0.000000   0.000000   0.000000   2.119225
   50  O  2 YZ    2.119225   0.488024  -0.443374   0.285513  -0.000000

                     36         37         38         39         40
                   -2.8983    -5.3350    -6.5371    -4.9199    -5.6272
                     EG         EG         EG         EU         EU  
    1  O  1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    2  O  1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    3  O  1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    4  O  1  X    0.173717  -0.418743   0.356846  -0.487921  -0.380824
    5  O  1  Y    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    6  O  1  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    7  O  1  X   -0.300042   0.401974  -0.120552   0.845739   0.269329
    8  O  1  Y    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    9  O  1  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   10  O  1 XX    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   11  O  1 YY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   12  O  1 ZZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   13  O  1 XY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   14  O  1 XZ   -0.172054   0.589183   0.606493   0.318169  -0.593758
   15  O  1 YZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   16  O  1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   17  O  1  X    2.044910   0.250515  -0.066367  -0.443764  -0.157442
   18  O  1  Y    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   19  O  1  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   20  O  1 XX    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   21  O  1 YY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   22  O  1 ZZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   23  O  1 XY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   24  O  1 XZ    0.488024  -0.443374   0.285513  -0.483619   0.608685
   25  O  1 YZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   26  O  2  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   27  O  2  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   28  O  2  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   29  O  2  X   -0.173717   0.418743  -0.356846  -0.487921  -0.380824
   30  O  2  Y    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   31  O  2  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   32  O  2  X    0.300042  -0.401974   0.120552   0.845739   0.269329
   33  O  2  Y    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   34  O  2  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   35  O  2 XX    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   36  O  2 YY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   37  O  2 ZZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   38  O  2 XY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   39  O  2 XZ   -0.172054   0.589183   0.606493  -0.318169   0.593758
   40  O  2 YZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   41  O  2  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   42  O  2  X   -2.044910  -0.250515   0.066367  -0.443764  -0.157442
   43  O  2  Y    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   44  O  2  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   45  O  2 XX    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   46  O  2 YY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   47  O  2 ZZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   48  O  2 XY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   49  O  2 XZ    0.488024  -0.443374   0.285513   0.483619  -0.608685
   50  O  2 YZ    0.000000  -0.000000  -0.000000  -0.000000  -0.000000

                     41         42         43         44         45
                   -5.5345    -6.0614    -4.9199    -5.6272    -5.5345
                     EU         EU         EU         EU         EU  
    1  O  1  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
    2  O  1  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
    3  O  1  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
    4  O  1  X   -0.347779   0.023421  -0.000000  -0.000000  -0.000000
    5  O  1  Y   -0.000000   0.000000  -0.487921  -0.380824  -0.347779
    6  O  1  Z   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
    7  O  1  X   -0.012133  -0.074094  -0.000000  -0.000000  -0.000000
    8  O  1  Y   -0.000000   0.000000   0.845739   0.269329  -0.012133
    9  O  1  Z   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   10  O  1 XX   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   11  O  1 YY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   12  O  1 ZZ   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   13  O  1 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   14  O  1 XZ    0.257397   0.325326  -0.000000  -0.000000  -0.000000
   15  O  1 YZ   -0.000000   0.000000   0.318169  -0.593758   0.257397
   16  O  1  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   17  O  1  X    0.421986  -0.258584  -0.000000  -0.000000  -0.000000
   18  O  1  Y   -0.000000   0.000000  -0.443764  -0.157442   0.421986
   19  O  1  Z   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   20  O  1 XX   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   21  O  1 YY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   22  O  1 ZZ   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   23  O  1 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   24  O  1 XZ    0.111296   0.298104  -0.000000  -0.000000  -0.000000
   25  O  1 YZ   -0.000000   0.000000  -0.483619   0.608685   0.111296
   26  O  2  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   27  O  2  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   28  O  2  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   29  O  2  X   -0.347779   0.023421  -0.000000  -0.000000  -0.000000
   30  O  2  Y   -0.000000   0.000000  -0.487921  -0.380824  -0.347779
   31  O  2  Z   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   32  O  2  X   -0.012133  -0.074094  -0.000000  -0.000000  -0.000000
   33  O  2  Y   -0.000000   0.000000   0.845739   0.269329  -0.012133
   34  O  2  Z   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   35  O  2 XX   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   36  O  2 YY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   37  O  2 ZZ   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   38  O  2 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   39  O  2 XZ   -0.257397  -0.325326  -0.000000  -0.000000  -0.000000
   40  O  2 YZ   -0.000000   0.000000  -0.318169   0.593758  -0.257397
   41  O  2  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   42  O  2  X    0.421986  -0.258584  -0.000000  -0.000000  -0.000000
   43  O  2  Y   -0.000000   0.000000  -0.443764  -0.157442   0.421986
   44  O  2  Z   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   45  O  2 XX   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   46  O  2 YY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   47  O  2 ZZ   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   48  O  2 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   49  O  2 XZ   -0.111296  -0.298104  -0.000000  -0.000000  -0.000000
   50  O  2 YZ   -0.000000   0.000000   0.483619  -0.608685  -0.111296

                     46
                   -6.0614
                     EU  
    1  O  1  S    0.000000
    2  O  1  S    0.000000
    3  O  1  S    0.000000
    4  O  1  X    0.000000
    5  O  1  Y    0.023421
    6  O  1  Z    0.000000
    7  O  1  X    0.000000
    8  O  1  Y   -0.074094
    9  O  1  Z    0.000000
   10  O  1 XX    0.000000
   11  O  1 YY    0.000000
   12  O  1 ZZ    0.000000
   13  O  1 XY    0.000000
   14  O  1 XZ    0.000000
   15  O  1 YZ    0.325326
   16  O  1  S    0.000000
   17  O  1  X    0.000000
   18  O  1  Y   -0.258584
   19  O  1  Z    0.000000
   20  O  1 XX    0.000000
   21  O  1 YY    0.000000
   22  O  1 ZZ    0.000000
   23  O  1 XY    0.000000
   24  O  1 XZ    0.000000
   25  O  1 YZ    0.298104
   26  O  2  S    0.000000
   27  O  2  S    0.000000
   28  O  2  S    0.000000
   29  O  2  X    0.000000
   30  O  2  Y    0.023421
   31  O  2  Z    0.000000
   32  O  2  X    0.000000
   33  O  2  Y   -0.074094
   34  O  2  Z    0.000000
   35  O  2 XX    0.000000
   36  O  2 YY    0.000000
   37  O  2 ZZ    0.000000
   38  O  2 XY    0.000000
   39  O  2 XZ    0.000000
   40  O  2 YZ   -0.325326
   41  O  2  S    0.000000
   42  O  2  X    0.000000
   43  O  2  Y   -0.258584
   44  O  2  Z    0.000000
   45  O  2 XX    0.000000
   46  O  2 YY    0.000000
   47  O  2 ZZ    0.000000
   48  O  2 XY    0.000000
   49  O  2 XZ    0.000000
   50  O  2 YZ   -0.298104
 ...... END OF INITIAL ORBITAL SELECTION ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 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 =     0.01 TOTAL CPU TIME =        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  80.00%

          -----------------
          MCSCF CALCULATION
          -----------------

 ----- NUCLEAR ENERGY ----- =        28.0504908836

          -----------------------     ----------------------------
          GUGA DISTINCT ROW TABLE     WRITTEN BY B.R.BROOKS,P.SAXE
          -----------------------     ----------------------------

      GROUP=D4H          NPRT=       2
       FORS=       T   INTACT=       F
       FOCI=       F   MXNINT=  600000
       SOCI=       F   MXNEME=   10000
     IEXCIT=       0

      -CORE-    -INTERNAL-  -EXTERNAL-
     NFZC=   0   NDOC=   5   NEXT=   0
     NMCC=   2   NAOS=   0   NFZV=   0
                 NBOS=   0
                 NALP=   2
                 NVAL=   1

 THE MAXIMUM ELECTRON EXCITATION WILL BE   4

 SYMMETRIES FOR THE   2 CORE,   8 ACTIVE,   0 EXTERNAL MO-S ARE
     CORE= A2U   A1G 
   ACTIVE= A1G   A2U   EU    EU    A1G   EG    EG    A2U 
           DOC   DOC   DOC   DOC   DOC   ALP   ALP   VAL 

 MOLECULAR CHARGE          =    0
 NUMBER OF ALPHA ELECTRONS =    9
 NUMBER OF  BETA ELECTRONS =    7

 THE ELECTRONIC STATE IS  3-A2G 
 THE ELECTRONIC STATE IS  3-B2G 

 UNABLE TO MAKE AN UNAMBIGUOUS DETERMINATION OF THE 
 SPATIAL SYMMETRY IN THIS NONABELIAN GROUP.

 THE DISTINCT ROW TABLE HAS        64 ROWS.
  THE WAVEFUNCTION CONTAINS        48 WALKS (CSF-S).


          DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS)
          -------------------------------------------------
 CASE VECTOR =       1
 12244444

 FOR MS=S-0
 CSF      1: C(  1)= 1.000000 :    5  6  4 -4  7 -7  3 -3  9 -9  8 -8
 CASE VECTOR =       2
 14444422

 FOR MS=S-0
 CSF      2: C(  1)= 1.000000 :    5 -5  6 -6  4 -4  7 -7  3 -3  9  8
 CASE VECTOR =       3
 22234444

 FOR MS=S-0
 CSF      3: C(  1)=-0.288675 :  -10  5  6  4  7 -7  3 -3  9 -9  8 -8
             C(  2)=-0.288675 :   10 -5  6  4  7 -7  3 -3  9 -9  8 -8
             C(  3)=-0.288675 :   10  5 -6  4  7 -7  3 -3  9 -9  8 -8
             C(  4)= 0.866025 :   10  5  6 -4  7 -7  3 -3  9 -9  8 -8
 CASE VECTOR =       4
 22324444

 FOR MS=S-0
 CSF      4: C(  1)= 0.408248 :  -10  5  6  4  7 -7  3 -3  9 -9  8 -8
             C(  2)= 0.408248 :   10 -5  6  4  7 -7  3 -3  9 -9  8 -8
             C(  3)=-0.816497 :   10  5 -6  4  7 -7  3 -3  9 -9  8 -8
 CASE VECTOR =       5
 22442443

 FOR MS=S-0
 CSF      5: C(  1)=-0.288675 :  -10  5  6 -6  4 -4  7  3 -3  9 -9  8
             C(  2)=-0.288675 :   10 -5  6 -6  4 -4  7  3 -3  9 -9  8
             C(  3)=-0.288675 :   10  5  6 -6  4 -4 -7  3 -3  9 -9  8
             C(  4)= 0.866025 :   10  5  6 -6  4 -4  7  3 -3  9 -9 -8
 CASE VECTOR =       6
 22443442

 FOR MS=S-0
 CSF      6: C(  1)= 0.408248 :  -10  5  6 -6  4 -4  7  3 -3  9 -9  8
             C(  2)= 0.408248 :   10 -5  6 -6  4 -4  7  3 -3  9 -9  8
             C(  3)=-0.816497 :   10  5  6 -6  4 -4 -7  3 -3  9 -9  8
 CASE VECTOR =       7
 22444243

 FOR MS=S-0
 CSF      7: C(  1)= 0.288675 :  -10  5  6 -6  4 -4  7 -7  3  9 -9  8
             C(  2)= 0.288675 :   10 -5  6 -6  4 -4  7 -7  3  9 -9  8
             C(  3)= 0.288675 :   10  5  6 -6  4 -4  7 -7 -3  9 -9  8
             C(  4)=-0.866025 :   10  5  6 -6  4 -4  7 -7  3  9 -9 -8
 CASE VECTOR =       8
 22444342

 FOR MS=S-0
 CSF      8: C(  1)=-0.408248 :  -10  5  6 -6  4 -4  7 -7  3  9 -9  8
             C(  2)=-0.408248 :   10 -5  6 -6  4 -4  7 -7  3  9 -9  8
             C(  3)= 0.816497 :   10  5  6 -6  4 -4  7 -7 -3  9 -9  8
 CASE VECTOR =       9
 23224444

 FOR MS=S-0
 CSF      9: C(  1)=-0.707107 :  -10  5  6  4  7 -7  3 -3  9 -9  8 -8
             C(  2)= 0.707107 :   10 -5  6  4  7 -7  3 -3  9 -9  8 -8
 CASE VECTOR =      10
 23442442

 FOR MS=S-0
 CSF     10: C(  1)=-0.707107 :  -10  5  6 -6  4 -4  7  3 -3  9 -9  8
             C(  2)= 0.707107 :   10 -5  6 -6  4 -4  7  3 -3  9 -9  8
 CASE VECTOR =      11
 23444242

 FOR MS=S-0
 CSF     11: C(  1)= 0.707107 :  -10  5  6 -6  4 -4  7 -7  3  9 -9  8
             C(  2)=-0.707107 :   10 -5  6 -6  4 -4  7 -7  3  9 -9  8
 CASE VECTOR =      12
 24242434

 FOR MS=S-0
 CSF     12: C(  1)=-0.288675 :  -10  5 -5  6  4 -4  7  3 -3  9  8 -8
             C(  2)=-0.288675 :   10  5 -5 -6  4 -4  7  3 -3  9  8 -8
             C(  3)=-0.288675 :   10  5 -5  6  4 -4 -7  3 -3  9  8 -8
             C(  4)= 0.866025 :   10  5 -5  6  4 -4  7  3 -3 -9  8 -8
 CASE VECTOR =      13
 24243424

 FOR MS=S-0
 CSF     13: C(  1)= 0.408248 :  -10  5 -5  6  4 -4  7  3 -3  9  8 -8
             C(  2)= 0.408248 :   10  5 -5 -6  4 -4  7  3 -3  9  8 -8
             C(  3)=-0.816497 :   10  5 -5  6  4 -4 -7  3 -3  9  8 -8
 CASE VECTOR =      14
 24244234

 FOR MS=S-0
 CSF     14: C(  1)= 0.288675 :  -10  5 -5  6  4 -4  7 -7  3  9  8 -8
             C(  2)= 0.288675 :   10  5 -5 -6  4 -4  7 -7  3  9  8 -8
             C(  3)= 0.288675 :   10  5 -5  6  4 -4  7 -7 -3  9  8 -8
             C(  4)=-0.866025 :   10  5 -5  6  4 -4  7 -7  3 -9  8 -8
 CASE VECTOR =      15
 24244324

 FOR MS=S-0
 CSF     15: C(  1)=-0.408248 :  -10  5 -5  6  4 -4  7 -7  3  9  8 -8
             C(  2)=-0.408248 :   10  5 -5 -6  4 -4  7 -7  3  9  8 -8
             C(  3)= 0.816497 :   10  5 -5  6  4 -4  7 -7 -3  9  8 -8
 CASE VECTOR =      16
 24342424

 FOR MS=S-0
 CSF     16: C(  1)=-0.707107 :  -10  5 -5  6  4 -4  7  3 -3  9  8 -8
             C(  2)= 0.707107 :   10  5 -5 -6  4 -4  7  3 -3  9  8 -8
 CASE VECTOR =      17
 24344224

 FOR MS=S-0
 CSF     17: C(  1)= 0.707107 :  -10  5 -5  6  4 -4  7 -7  3  9  8 -8
             C(  2)=-0.707107 :   10  5 -5 -6  4 -4  7 -7  3  9  8 -8
 CASE VECTOR =      18
 24424423

 FOR MS=S-0
 CSF     18: C(  1)=-0.288675 :  -10  5 -5  6 -6  4  7 -7  3 -3  9  8
             C(  2)=-0.288675 :   10  5 -5  6 -6 -4  7 -7  3 -3  9  8
             C(  3)=-0.288675 :   10  5 -5  6 -6  4  7 -7  3 -3 -9  8
             C(  4)= 0.866025 :   10  5 -5  6 -6  4  7 -7  3 -3  9 -8
 CASE VECTOR =      19
 24424432

 FOR MS=S-0
 CSF     19: C(  1)= 0.408248 :  -10  5 -5  6 -6  4  7 -7  3 -3  9  8
             C(  2)= 0.408248 :   10  5 -5  6 -6 -4  7 -7  3 -3  9  8
             C(  3)=-0.816497 :   10  5 -5  6 -6  4  7 -7  3 -3 -9  8
 CASE VECTOR =      20
 24434422

 FOR MS=S-0
 CSF     20: C(  1)=-0.707107 :  -10  5 -5  6 -6  4  7 -7  3 -3  9  8
             C(  2)= 0.707107 :   10  5 -5  6 -6 -4  7 -7  3 -3  9  8
 CASE VECTOR =      21
 41444422

 FOR MS=S-0
 CSF     21: C(  1)= 1.000000 :   10-10  6 -6  4 -4  7 -7  3 -3  9  8
 CASE VECTOR =      22
 42214444

 FOR MS=S-0
 CSF     22: C(  1)= 1.000000 :   10-10  5  6  7 -7  3 -3  9 -9  8 -8
 CASE VECTOR =      23
 42241444

 FOR MS=S-0
 CSF     23: C(  1)= 1.000000 :   10-10  5  6  4 -4  3 -3  9 -9  8 -8
 CASE VECTOR =      24
 42242344

 FOR MS=S-0
 CSF     24: C(  1)=-0.288675 :   10-10 -5  6  4 -4  7  3  9 -9  8 -8
             C(  2)=-0.288675 :   10-10  5 -6  4 -4  7  3  9 -9  8 -8
             C(  3)=-0.288675 :   10-10  5  6  4 -4 -7  3  9 -9  8 -8
             C(  4)= 0.866025 :   10-10  5  6  4 -4  7 -3  9 -9  8 -8
 CASE VECTOR =      25
 42243244

 FOR MS=S-0
 CSF     25: C(  1)= 0.408248 :   10-10 -5  6  4 -4  7  3  9 -9  8 -8
             C(  2)= 0.408248 :   10-10  5 -6  4 -4  7  3  9 -9  8 -8
             C(  3)=-0.816497 :   10-10  5  6  4 -4 -7  3  9 -9  8 -8
 CASE VECTOR =      26
 42244144

 FOR MS=S-0
 CSF     26: C(  1)= 1.000000 :   10-10  5  6  4 -4  7 -7  9 -9  8 -8
 CASE VECTOR =      27
 42244414

 FOR MS=S-0
 CSF     27: C(  1)= 1.000000 :   10-10  5  6  4 -4  7 -7  3 -3  8 -8
 CASE VECTOR =      28
 42244441

 FOR MS=S-0
 CSF     28: C(  1)= 1.000000 :   10-10  5  6  4 -4  7 -7  3 -3  9 -9
 CASE VECTOR =      29
 42342244

 FOR MS=S-0
 CSF     29: C(  1)=-0.707107 :   10-10 -5  6  4 -4  7  3  9 -9  8 -8
             C(  2)= 0.707107 :   10-10  5 -6  4 -4  7  3  9 -9  8 -8
 CASE VECTOR =      30
 42422443

 FOR MS=S-0
 CSF     30: C(  1)= 0.288675 :   10-10 -5  6 -6  4  7  3 -3  9 -9  8
             C(  2)= 0.288675 :   10-10  5  6 -6 -4  7  3 -3  9 -9  8
             C(  3)= 0.288675 :   10-10  5  6 -6  4 -7  3 -3  9 -9  8
             C(  4)=-0.866025 :   10-10  5  6 -6  4  7  3 -3  9 -9 -8
 CASE VECTOR =      31
 42423442

 FOR MS=S-0
 CSF     31: C(  1)=-0.408248 :   10-10 -5  6 -6  4  7  3 -3  9 -9  8
             C(  2)=-0.408248 :   10-10  5  6 -6 -4  7  3 -3  9 -9  8
             C(  3)= 0.816497 :   10-10  5  6 -6  4 -7  3 -3  9 -9  8
 CASE VECTOR =      32
 42424243

 FOR MS=S-0
 CSF     32: C(  1)=-0.288675 :   10-10 -5  6 -6  4  7 -7  3  9 -9  8
             C(  2)=-0.288675 :   10-10  5  6 -6 -4  7 -7  3  9 -9  8
             C(  3)=-0.288675 :   10-10  5  6 -6  4  7 -7 -3  9 -9  8
             C(  4)= 0.866025 :   10-10  5  6 -6  4  7 -7  3  9 -9 -8
 CASE VECTOR =      33
 42424342

 FOR MS=S-0
 CSF     33: C(  1)= 0.408248 :   10-10 -5  6 -6  4  7 -7  3  9 -9  8
             C(  2)= 0.408248 :   10-10  5  6 -6 -4  7 -7  3  9 -9  8
             C(  3)=-0.816497 :   10-10  5  6 -6  4  7 -7 -3  9 -9  8
 CASE VECTOR =      34
 42432442

 FOR MS=S-0
 CSF     34: C(  1)= 0.707107 :   10-10 -5  6 -6  4  7  3 -3  9 -9  8
             C(  2)=-0.707107 :   10-10  5  6 -6 -4  7  3 -3  9 -9  8
 CASE VECTOR =      35
 42434242

 FOR MS=S-0
 CSF     35: C(  1)=-0.707107 :   10-10 -5  6 -6  4  7 -7  3  9 -9  8
             C(  2)= 0.707107 :   10-10  5  6 -6 -4  7 -7  3  9 -9  8
 CASE VECTOR =      36
 44144422

 FOR MS=S-0
 CSF     36: C(  1)= 1.000000 :   10-10  5 -5  4 -4  7 -7  3 -3  9  8
 CASE VECTOR =      37
 44222434

 FOR MS=S-0
 CSF     37: C(  1)= 0.288675 :   10-10  5 -5 -6  4  7  3 -3  9  8 -8
             C(  2)= 0.288675 :   10-10  5 -5  6 -4  7  3 -3  9  8 -8
             C(  3)= 0.288675 :   10-10  5 -5  6  4 -7  3 -3  9  8 -8
             C(  4)=-0.866025 :   10-10  5 -5  6  4  7  3 -3 -9  8 -8
 CASE VECTOR =      38
 44223424

 FOR MS=S-0
 CSF     38: C(  1)=-0.408248 :   10-10  5 -5 -6  4  7  3 -3  9  8 -8
             C(  2)=-0.408248 :   10-10  5 -5  6 -4  7  3 -3  9  8 -8
             C(  3)= 0.816497 :   10-10  5 -5  6  4 -7  3 -3  9  8 -8
 CASE VECTOR =      39
 44224234

 FOR MS=S-0
 CSF     39: C(  1)=-0.288675 :   10-10  5 -5 -6  4  7 -7  3  9  8 -8
             C(  2)=-0.288675 :   10-10  5 -5  6 -4  7 -7  3  9  8 -8
             C(  3)=-0.288675 :   10-10  5 -5  6  4  7 -7 -3  9  8 -8
             C(  4)= 0.866025 :   10-10  5 -5  6  4  7 -7  3 -9  8 -8
 CASE VECTOR =      40
 44224324

 FOR MS=S-0
 CSF     40: C(  1)= 0.408248 :   10-10  5 -5 -6  4  7 -7  3  9  8 -8
             C(  2)= 0.408248 :   10-10  5 -5  6 -4  7 -7  3  9  8 -8
             C(  3)=-0.816497 :   10-10  5 -5  6  4  7 -7 -3  9  8 -8
 CASE VECTOR =      41
 44232424

 FOR MS=S-0
 CSF     41: C(  1)= 0.707107 :   10-10  5 -5 -6  4  7  3 -3  9  8 -8
             C(  2)=-0.707107 :   10-10  5 -5  6 -4  7  3 -3  9  8 -8
 CASE VECTOR =      42
 44234224

 FOR MS=S-0
 CSF     42: C(  1)=-0.707107 :   10-10  5 -5 -6  4  7 -7  3  9  8 -8
             C(  2)= 0.707107 :   10-10  5 -5  6 -4  7 -7  3  9  8 -8
 CASE VECTOR =      43
 44414422

 FOR MS=S-0
 CSF     43: C(  1)= 1.000000 :   10-10  5 -5  6 -6  7 -7  3 -3  9  8
 CASE VECTOR =      44
 44441422

 FOR MS=S-0
 CSF     44: C(  1)= 1.000000 :   10-10  5 -5  6 -6  4 -4  3 -3  9  8
 CASE VECTOR =      45
 44442223

 FOR MS=S-0
 CSF     45: C(  1)=-0.288675 :   10-10  5 -5  6 -6  4 -4 -7  3  9  8
             C(  2)=-0.288675 :   10-10  5 -5  6 -6  4 -4  7 -3  9  8
             C(  3)=-0.288675 :   10-10  5 -5  6 -6  4 -4  7  3 -9  8
             C(  4)= 0.866025 :   10-10  5 -5  6 -6  4 -4  7  3  9 -8
 CASE VECTOR =      46
 44442232

 FOR MS=S-0
 CSF     46: C(  1)= 0.408248 :   10-10  5 -5  6 -6  4 -4 -7  3  9  8
             C(  2)= 0.408248 :   10-10  5 -5  6 -6  4 -4  7 -3  9  8
             C(  3)=-0.816497 :   10-10  5 -5  6 -6  4 -4  7  3 -9  8
 CASE VECTOR =      47
 44442322

 FOR MS=S-0
 CSF     47: C(  1)=-0.707107 :   10-10  5 -5  6 -6  4 -4 -7  3  9  8
             C(  2)= 0.707107 :   10-10  5 -5  6 -6  4 -4  7 -3  9  8
 CASE VECTOR =      48
 44444122

 FOR MS=S-0
 CSF     48: C(  1)= 1.000000 :   10-10  5 -5  6 -6  4 -4  7 -7  9  8

 TOTAL NUMBER OF INTEGRALS =        140
 NUMBER OF INTEGRALS/GROUP =        140
 NUMBER OF INTEGRAL GROUPS =          1
 MAXIMUM RECORD SIZES ARE     500 FOR UNIT 11      48 FOR UNIT 12
                            30001 FOR UNIT 15   30001 FOR UNIT 16
 ...... END OF -DRT- GENERATION ...... 
 STEP CPU TIME =     9.36 TOTAL CPU TIME =        9.4 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.4 SECONDS, CPU UTILIZATION IS  99.79%

 EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
 SCHWARZ INEQUALITY OVERHEAD:      1275 INTEGRALS, T=        0.00

     --------------------------------------------
     PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
     --------------------------------------------

 NUMBER OF CORE MOLECULAR ORBITALS     =    2
 NUMBER OF OCCUPIED MOLECULAR ORBITALS =   10
 TOTAL NUMBER OF MOLECULAR ORBITALS    =   46
 TOTAL NUMBER OF ATOMIC ORBITALS       =   50
 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...

 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
 # OF WORDS AVAILABLE =           2757400000
 # OF WORDS NEEDED    =               755840

 CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
 DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
 TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT =        15580
 ----- FROZEN CORE ENERGY =      -130.3920236175
 ... END OF INTEGRAL TRANSFORMATION ...
 STEP CPU TIME =     0.13 TOTAL CPU TIME =        9.5 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.79%

          ------------------------
          GUGA-CI INTEGRAL SORTING
          ------------------------

    630273 WORDS NEEDED TO SORT            140 GUGA INTEGRALS IN MEMORY
2757400000 WORDS ARE AVAILABLE
 CHOOSING IN-MEMORY SORTING...
 IN CORE ALGORITHM SORTED             10 NON-ZERO 1E- INTEGRALS
 IN CORE ALGORITHM SORTED            122 NON-ZERO 2E- INTEGRALS
 ...... END OF INTEGRAL SORTING ...... 
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.5 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.79%

 -------------------------     ---------------------------------------
 ENERGY MATRIX CALCULATION     WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
 -------------------------     ---------------------------------------

 COMPUTING THE HAMILTONIAN FOR THE        48 CSF-S...

        1851 IS THE TOTAL NUMBER OF GENERATED LOOPS
        1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
           0 WERE CREATED IMPLICITLY

        1848 IS THE TOTAL NUMBER OF PROCESSED LOOPS
         954     DIAGONAL LOOPS ARE STORED ON WORK15 IN     1 BUFFERS OF  10000 ELEMENTS.
         894 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN     1 BUFFERS OF  10000 ELEMENTS.
 ...... END OF ENERGY MATRIX CALCULATION ...... 
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.5 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.69%

          -----------------------------------------
          DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
                   WRITTEN BY STEVE ELBERT
          -----------------------------------------
 NUMBER OF STATES REQUESTED =     1
 MAX. NUMB. OF EXPAN. VEC   =    30
 MAX. NUMB. IMPROVED STATES =     1
 MAX. NUMB. OF ITERATIONS   =   500
 CONVERGENCE CRITERION      =    1.0E-05

 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
 NUMBER OF WORDS AVAILABLE = 2757400000
 NUMBER OF WORDS USED      =      32826
 ENERGY MATRIX BUFFER SIZE =      10000
 SOLUTION FOUND WITH DIRECT METHOD

 STATE #    1  ENERGY =    -149.724354222

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1   -0.153748  22112220
        2    0.969927  22222110
        4    0.003504  21112221
        5    0.004565  22121121
        6   -0.102676  22121121
        7    0.004483  12122121
        8    0.002229  12122121
        9   -0.006070  21112221
       10    0.038423  22121121
       11   -0.011569  12122121
       12   -0.004565  22211211
       13    0.102676  22211211
       14   -0.004483  12212211
       15   -0.002229  12212211
       16   -0.038423  22211211
       17    0.011569  12212211
       18    0.023948  21222111
       19   -0.033868  21222111
       20   -0.001719  21222111
       21   -0.016377  22022112
       22    0.002128  20112222
       23    0.035935  22110222
       24    0.000545  12111222
       25   -0.000115  12111222
       26    0.001380  02112222
       27   -0.000206  22112202
       28   -0.000206  22112022
       30    0.001876  21121122
       31    0.006754  21121122
       32   -0.000329  11122122
       33   -0.004426  11122122
       34   -0.000135  21121122
       35   -0.002525  11122122
       36   -0.016377  22202112
       37   -0.001876  21211212
       38   -0.006754  21211212
       39    0.000329  11212212
       40    0.004426  11212212
       41    0.000135  21211212
       42    0.002525  11212212
       43   -0.022549  20222112
       44   -0.081291  22220112
       45   -0.002421  12221112
       46    0.003424  12221112
       47   -0.009914  12221112
       48   -0.014718  02222112
 ...... END OF CI-MATRIX DIAGONALIZATION ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.5 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.69%

          -------------------------------------
          2-PARTICLE DENSITY MATRIX CALCULATION
          -------------------------------------
 2 BODY DENSITY IS AN AVERAGE OF  1 STATE(S).
   STATE    WEIGHT          ENERGY
     1    1.000000     -149.7243542217
         1851 -DM2- LOOPS WERE GENERATED
         1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
            0 WERE CREATED IMPLICITLY
          1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15
 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        9.5 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.79%

          ----------------------------------
          2-PARTICLE DENSITY MATRIX LABELING
          ----------------------------------
     646643 WORDS NEEDED TO LABEL DM2 MATRIX
          1 RECORDS OF LENGTH600000  READ FROM FILE 15
          1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16
 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.5 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.79%

          --------------
          -DM2- ORDERING
          --------------
      30703 WORDS NEEDED (2757400000 AVAILABLE) TO ORDER DM2 IN MEMORY
 CHOOSING IN MEMORY ORDERING...
                               1 RECORDS OF LENGTH 15000  READ FROM FILE 16
        122 DM2 VALUES IN      1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15
 ...... END OF -DM2- ORDERING ...... 
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.5 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.79%

     --------------------------------     -----------------------------
     MCHF NEWTON-RAPHSON OPTIMIZATION     CODE WRITTEN BY MICHEL DUPUIS
     --------------------------------     -----------------------------
 FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY=     86207
 STEP CPU TIME =     0.05 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.79%
 MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS
      METHOD=DM2     NEEDS    100105 WORDS
      METHOD=TEI     NEEDS     36629 WORDS
 TOTAL AVAILABLE MEMORY IS2757400000 WORDS
 CHOOSING DM2 DRIVEN METHOD...
 FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.79%
 FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.90%
 FORMING         -COU-         FROM (AB//KL) INTEGRALS
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.90%
 FORMING                 -EXC- FROM (AJ//BL) INTEGRALS
 ..... DONE WITH 2 ELECTRON CONTRIBUTIONS .....
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.90%
 ..... DONE WITH 1 ELECTRON CONTRIBUTIONS .....
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.90%
 NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS =    54
 ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS .....
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.90%
 ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... 
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        9.6 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.6 SECONDS, CPU UTILIZATION IS  99.90%
 MAXIMUM MEMORY USED BY NTN-RPH CODE WAS    100105 WORDS.

 ITER     TOTAL ENERGY      DEL(E)  LAGRANGIAN ASYMMETRY   SQCDF  MICIT   DAMP
   1     -149.724354222 -0.724354222  0.000002   10    1 0.000E+00  1   0.0000
   2     -149.724354222  0.000000000  0.000002   10    1 0.000E+00  1   0.0000

          --------------------
          LAGRANGIAN CONVERGED
          --------------------

 FINAL MCSCF ENERGY IS     -149.7243542217 AFTER   2 ITERATIONS

 -MCCI- BASED ON OPTIMIZED ORBITALS
 ----------------------------------

 PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW,
 THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT
 CORRESPOND TO THE PRINTED ORBITALS.  THE PRINTED EXPANSIONS MATCH
 THE ORBITALS USED DURING THE LAST ITERATION.  IF YOU WISH TO SEE
 CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU
 MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC.

 STATE #    1  ENERGY =    -149.724354222

      CSF      COEF    OCCUPANCY (IGNORING CORE)
      ---      ----    --------- --------- -----
        1   -0.153748  22112220
        2    0.969927  22222110
        6   -0.102676  22121121
       13    0.102676  22211211
       44   -0.081291  22220112

 DENSITY MATRIX OVER ACTIVE MO-S

             1           2           3           4           5

    1    1.9990768
    2    0.0000000   1.9970510
    3    0.0000000   0.0000000   1.9622042
    4    0.0000000   0.0000000   0.0000000   1.9622042
    5    0.0000000   0.0000000   0.0000000   0.0000000   1.9599073
    6    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
    7    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
    8    0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000

             6           7           8

    6    1.0372593
    7    0.0000000   1.0372593
    8    0.0000000   0.0000000   0.0450379

 FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE...
     2 FILLED,    8 ACTIVE, AND   36 VIRTUAL ORBITALS  WILL BE CANONICALIZED

          ----------------------
          MCSCF NATURAL ORBITALS
          ----------------------

                      1          2          3          4          5
                  -20.6920   -20.6590     1.9991     1.9971     1.9622
                     A2U        A1G        A1G        A2U        EU  
    1  O  1  S    0.708324   0.707265   0.032601   0.019302   0.000000
    2  O  1  S   -0.007561  -0.016087   0.346026   0.354559   0.000000
    3  O  1  S   -0.029276  -0.019525   0.339756   0.539802   0.000000
    4  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.450278
    5  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    6  O  1  Z    0.004673   0.004839  -0.045787  -0.134452   0.000000
    7  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.267105
    8  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    9  O  1  Z   -0.009591   0.002300  -0.054573   0.025908   0.000000
   10  O  1 XX   -0.000357   0.000239  -0.005190   0.004822   0.000000
   11  O  1 YY   -0.000357   0.000239  -0.005190   0.004822   0.000000
   12  O  1 ZZ    0.000714  -0.000477   0.010380  -0.009644   0.000000
   13  O  1 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   14  O  1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.026719
   15  O  1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   16  O  1  S   -0.008434  -0.000571   0.016470   0.118896   0.000000
   17  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.012215
   18  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   19  O  1  Z   -0.001643   0.000456  -0.006533   0.019870   0.000000
   20  O  1 XX    0.001571   0.000498  -0.001158  -0.010408   0.000000
   21  O  1 YY    0.001571   0.000498  -0.001158  -0.010408   0.000000
   22  O  1 ZZ   -0.003141  -0.000995   0.002316   0.020816   0.000000
   23  O  1 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   24  O  1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.015154
   25  O  1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   26  O  2  S   -0.708324   0.707265   0.032601  -0.019302   0.000000
   27  O  2  S    0.007561  -0.016087   0.346026  -0.354559   0.000000
   28  O  2  S    0.029276  -0.019525   0.339756  -0.539802   0.000000
   29  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.450278
   30  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   31  O  2  Z    0.004673  -0.004839   0.045787  -0.134452   0.000000
   32  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.267105
   33  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   34  O  2  Z   -0.009591  -0.002300   0.054573   0.025908   0.000000
   35  O  2 XX    0.000357   0.000239  -0.005190  -0.004822   0.000000
   36  O  2 YY    0.000357   0.000239  -0.005190  -0.004822   0.000000
   37  O  2 ZZ   -0.000714  -0.000477   0.010380   0.009644   0.000000
   38  O  2 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   39  O  2 XZ   -0.000000  -0.000000   0.000000   0.000000  -0.026719
   40  O  2 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   41  O  2  S    0.008434  -0.000571   0.016470  -0.118896   0.000000
   42  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.012215
   43  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   44  O  2  Z   -0.001643  -0.000456   0.006533   0.019870   0.000000
   45  O  2 XX   -0.001571   0.000498  -0.001158   0.010408   0.000000
   46  O  2 YY   -0.001571   0.000498  -0.001158   0.010408   0.000000
   47  O  2 ZZ    0.003141  -0.000995   0.002316  -0.020816   0.000000
   48  O  2 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   49  O  2 XZ   -0.000000  -0.000000   0.000000   0.000000  -0.015154
   50  O  2 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000

                      6          7          8          9         10
                    1.9622     1.9599     1.0373     1.0373     0.0450
                     EU         A1G        EG         EG         A2U 
    1  O  1  S    0.000000  -0.000977   0.000000  -0.000000   0.036758
    2  O  1  S    0.000000   0.036274   0.000000  -0.000000   0.247488
    3  O  1  S    0.000000  -0.103046   0.000000  -0.000000   0.378732
    4  O  1  X    0.000000   0.000000   0.000000   0.537801   0.000000
    5  O  1  Y    0.450278   0.000000   0.537801  -0.000000   0.000000
    6  O  1  Z    0.000000   0.487804   0.000000  -0.000000   0.721421
    7  O  1  X    0.000000   0.000000   0.000000   0.391495   0.000000
    8  O  1  Y    0.267105   0.000000   0.391495  -0.000000   0.000000
    9  O  1  Z    0.000000   0.236119   0.000000  -0.000000   0.319259
   10  O  1 XX    0.000000  -0.015775   0.000000  -0.000000   0.005605
   11  O  1 YY    0.000000  -0.015775   0.000000  -0.000000   0.005605
   12  O  1 ZZ    0.000000   0.031551   0.000000  -0.000000  -0.011210
   13  O  1 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   14  O  1 XZ    0.000000   0.000000   0.000000  -0.005587   0.000000
   15  O  1 YZ    0.026719   0.000000  -0.005587  -0.000000   0.000000
   16  O  1  S    0.000000  -0.033621   0.000000  -0.000000   0.174666
   17  O  1  X    0.000000   0.000000   0.000000   0.045273   0.000000
   18  O  1  Y    0.012215   0.000000   0.045273  -0.000000   0.000000
   19  O  1  Z    0.000000  -0.001872   0.000000  -0.000000   0.035620
   20  O  1 XX    0.000000  -0.012476   0.000000  -0.000000  -0.001038
   21  O  1 YY    0.000000  -0.012476   0.000000  -0.000000  -0.001038
   22  O  1 ZZ    0.000000   0.024952   0.000000  -0.000000   0.002077
   23  O  1 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   24  O  1 XZ    0.000000   0.000000   0.000000   0.012132   0.000000
   25  O  1 YZ    0.015154   0.000000   0.012132  -0.000000   0.000000
   26  O  2  S    0.000000  -0.000977   0.000000  -0.000000  -0.036758
   27  O  2  S    0.000000   0.036274   0.000000  -0.000000  -0.247488
   28  O  2  S    0.000000  -0.103046   0.000000  -0.000000  -0.378732
   29  O  2  X    0.000000   0.000000   0.000000  -0.537801   0.000000
   30  O  2  Y    0.450278   0.000000  -0.537801  -0.000000   0.000000
   31  O  2  Z    0.000000  -0.487804   0.000000  -0.000000   0.721421
   32  O  2  X    0.000000   0.000000   0.000000  -0.391495   0.000000
   33  O  2  Y    0.267105   0.000000  -0.391495  -0.000000   0.000000
   34  O  2  Z    0.000000  -0.236119   0.000000  -0.000000   0.319259
   35  O  2 XX    0.000000  -0.015775   0.000000  -0.000000  -0.005605
   36  O  2 YY    0.000000  -0.015775   0.000000  -0.000000  -0.005605
   37  O  2 ZZ    0.000000   0.031551   0.000000  -0.000000   0.011210
   38  O  2 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   39  O  2 XZ    0.000000   0.000000   0.000000  -0.005587   0.000000
   40  O  2 YZ   -0.026719   0.000000  -0.005587  -0.000000   0.000000
   41  O  2  S    0.000000  -0.033621   0.000000  -0.000000  -0.174666
   42  O  2  X    0.000000   0.000000   0.000000  -0.045273   0.000000
   43  O  2  Y    0.012215   0.000000  -0.045273  -0.000000   0.000000
   44  O  2  Z    0.000000   0.001872   0.000000  -0.000000   0.035620
   45  O  2 XX    0.000000  -0.012476   0.000000  -0.000000   0.001038
   46  O  2 YY    0.000000  -0.012476   0.000000  -0.000000   0.001038
   47  O  2 ZZ    0.000000   0.024952   0.000000  -0.000000  -0.002077
   48  O  2 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   49  O  2 XZ    0.000000   0.000000   0.000000   0.012132   0.000000
   50  O  2 YZ   -0.015154   0.000000   0.012132  -0.000000   0.000000

 LZ VALUE ANALYSIS FOR THE MOS
 ----------------------------------------
 MO     1 (    1) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO     2 (    2) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO     3 (    3) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO     4 (    4) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO     5 (    5) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO     6 (    6) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO     7 (    6) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO     8 (    7) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO     9 (    7) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    10 (    8) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    11 (    9) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    12 (   10) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    13 (   11) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    14 (   11) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    15 (   12) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    16 (   12) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    17 (   13) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    18 (   14) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    19 (   15) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    20 (   15) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    21 (   16) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    22 (   17) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    23 (   17) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    24 (   18) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    25 (   18) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    26 (   19) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    27 (   20) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    28 (   20) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    29 (   21) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    30 (   22) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    31 (   22) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    32 (   23) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    33 (   24) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    34 (   24) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    35 (   25) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    36 (   26) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    37 (   26) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    38 (   27) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    39 (   28) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    40 (   28) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    41 (   29) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    42 (   29) HAS LZ(WEIGHT)=-2.00( 50.0%)  2.00( 50.0%) 
 MO    43 (   30) HAS LZ(WEIGHT)= 0.00(100.0%) 
 MO    44 (   31) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    45 (   31) HAS LZ(WEIGHT)=-1.00( 50.0%)  1.00( 50.0%) 
 MO    46 (   32) HAS LZ(WEIGHT)= 0.00(100.0%) 

          ------------------------
          MCSCF OPTIMIZED ORBITALS
          ------------------------

                      1          2          3          4          5
                  -20.6920   -20.6590    -1.6816    -1.1071    -0.7280
                     A2U        A1G        A1G        A2U        A1G 
    1  O  1  S    0.708324   0.707265   0.029708   0.019127  -0.013462
    2  O  1  S   -0.007561  -0.016087   0.333290   0.353381  -0.099839
    3  O  1  S   -0.029276  -0.019525   0.273828   0.537999  -0.225988
    4  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
    5  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    6  O  1  Z    0.004673   0.004839   0.145683  -0.137873   0.467788
    7  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
    8  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    9  O  1  Z   -0.009591   0.002300   0.040609   0.024392   0.238917
   10  O  1 XX   -0.000357   0.000239  -0.010867   0.004795  -0.012558
   11  O  1 YY   -0.000357   0.000239  -0.010867   0.004795  -0.012558
   12  O  1 ZZ    0.000714  -0.000477   0.021735  -0.009590   0.025116
   13  O  1 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   14  O  1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   15  O  1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   16  O  1  S   -0.008434  -0.000571   0.002245   0.118066  -0.037371
   17  O  1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   18  O  1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   19  O  1  Z   -0.001643   0.000456  -0.006749   0.019701   0.000789
   20  O  1 XX    0.001571   0.000498  -0.005875  -0.010403  -0.011067
   21  O  1 YY    0.001571   0.000498  -0.005875  -0.010403  -0.011067
   22  O  1 ZZ   -0.003141  -0.000995   0.011750   0.020805   0.022134
   23  O  1 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   24  O  1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   25  O  1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   26  O  2  S   -0.708324   0.707265   0.029708  -0.019127  -0.013462
   27  O  2  S    0.007561  -0.016087   0.333290  -0.353381  -0.099839
   28  O  2  S    0.029276  -0.019525   0.273828  -0.537999  -0.225988
   29  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   30  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   31  O  2  Z    0.004673  -0.004839  -0.145683  -0.137873  -0.467788
   32  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   33  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   34  O  2  Z   -0.009591  -0.002300  -0.040609   0.024392  -0.238917
   35  O  2 XX    0.000357   0.000239  -0.010867  -0.004795  -0.012558
   36  O  2 YY    0.000357   0.000239  -0.010867  -0.004795  -0.012558
   37  O  2 ZZ   -0.000714  -0.000477   0.021735   0.009590   0.025116
   38  O  2 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   39  O  2 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   40  O  2 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   41  O  2  S    0.008434  -0.000571   0.002245  -0.118066  -0.037371
   42  O  2  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   43  O  2  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   44  O  2  Z   -0.001643  -0.000456   0.006749   0.019701  -0.000789
   45  O  2 XX   -0.001571   0.000498  -0.005875   0.010403  -0.011067
   46  O  2 YY   -0.001571   0.000498  -0.005875   0.010403  -0.011067
   47  O  2 ZZ    0.003141  -0.000995   0.011750  -0.020805   0.022134
   48  O  2 XY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   49  O  2 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   50  O  2 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000

                      6          7          8          9         10
                   -0.6904    -0.6904    -0.2096    -0.2096     0.6300
                     EU         EU         EG         EG         A2U 
    1  O  1  S    0.000000   0.000000   0.000000  -0.000000   0.036850
    2  O  1  S    0.000000   0.000000   0.000000  -0.000000   0.249168
    3  O  1  S    0.000000   0.000000   0.000000  -0.000000   0.381289
    4  O  1  X    0.000000   0.450278   0.000000   0.537801  -0.000000
    5  O  1  Y    0.450278   0.000000   0.537801  -0.000000  -0.000000
    6  O  1  Z    0.000000   0.000000   0.000000  -0.000000   0.720775
    7  O  1  X    0.000000   0.267105   0.000000   0.391495  -0.000000
    8  O  1  Y    0.267105   0.000000   0.391495  -0.000000  -0.000000
    9  O  1  Z    0.000000   0.000000   0.000000  -0.000000   0.319378
   10  O  1 XX    0.000000   0.000000   0.000000  -0.000000   0.005628
   11  O  1 YY    0.000000   0.000000   0.000000  -0.000000   0.005628
   12  O  1 ZZ    0.000000   0.000000   0.000000  -0.000000  -0.011256
   13  O  1 XY    0.000000   0.000000   0.000000  -0.000000  -0.000000
   14  O  1 XZ    0.000000   0.026719   0.000000  -0.005587  -0.000000
   15  O  1 YZ    0.026719   0.000000  -0.005587  -0.000000  -0.000000
   16  O  1  S    0.000000   0.000000   0.000000  -0.000000   0.175228
   17  O  1  X    0.000000   0.012215   0.000000   0.045273  -0.000000
   18  O  1  Y    0.012215   0.000000   0.045273  -0.000000  -0.000000
   19  O  1  Z    0.000000   0.000000   0.000000  -0.000000   0.035714
   20  O  1 XX    0.000000   0.000000   0.000000  -0.000000  -0.001088
   21  O  1 YY    0.000000   0.000000   0.000000  -0.000000  -0.001088
   22  O  1 ZZ    0.000000   0.000000   0.000000  -0.000000   0.002176
   23  O  1 XY    0.000000   0.000000   0.000000  -0.000000  -0.000000
   24  O  1 XZ    0.000000   0.015154   0.000000   0.012132  -0.000000
   25  O  1 YZ    0.015154   0.000000   0.012132  -0.000000  -0.000000
   26  O  2  S    0.000000   0.000000   0.000000  -0.000000  -0.036850
   27  O  2  S    0.000000   0.000000   0.000000  -0.000000  -0.249168
   28  O  2  S    0.000000   0.000000   0.000000  -0.000000  -0.381289
   29  O  2  X    0.000000   0.450278   0.000000  -0.537801  -0.000000
   30  O  2  Y    0.450278   0.000000  -0.537801  -0.000000  -0.000000
   31  O  2  Z    0.000000   0.000000   0.000000  -0.000000   0.720775
   32  O  2  X    0.000000   0.267105   0.000000  -0.391495  -0.000000
   33  O  2  Y    0.267105   0.000000  -0.391495  -0.000000  -0.000000
   34  O  2  Z    0.000000   0.000000   0.000000  -0.000000   0.319378
   35  O  2 XX    0.000000   0.000000   0.000000  -0.000000  -0.005628
   36  O  2 YY    0.000000   0.000000   0.000000  -0.000000  -0.005628
   37  O  2 ZZ    0.000000   0.000000   0.000000  -0.000000   0.011256
   38  O  2 XY    0.000000   0.000000   0.000000  -0.000000  -0.000000
   39  O  2 XZ    0.000000  -0.026719   0.000000  -0.005587  -0.000000
   40  O  2 YZ   -0.026719   0.000000  -0.005587  -0.000000  -0.000000
   41  O  2  S    0.000000   0.000000   0.000000  -0.000000  -0.175228
   42  O  2  X    0.000000   0.012215   0.000000  -0.045273  -0.000000
   43  O  2  Y    0.012215   0.000000  -0.045273  -0.000000  -0.000000
   44  O  2  Z    0.000000   0.000000   0.000000  -0.000000   0.035714
   45  O  2 XX    0.000000   0.000000   0.000000  -0.000000   0.001088
   46  O  2 YY    0.000000   0.000000   0.000000  -0.000000   0.001088
   47  O  2 ZZ    0.000000   0.000000   0.000000  -0.000000  -0.002176
   48  O  2 XY    0.000000   0.000000   0.000000  -0.000000  -0.000000
   49  O  2 XZ    0.000000  -0.015154   0.000000   0.012132  -0.000000
   50  O  2 YZ   -0.015154   0.000000   0.012132  -0.000000  -0.000000

                     11         12         13         14         15
                    0.1297     0.1739     0.1876     0.1876     0.2427
                     A2U        A1G        EU         EU         EG  
    1  O  1  S   -0.006784   0.017863  -0.000000  -0.000000   0.000000
    2  O  1  S    0.025694  -0.048025  -0.000000  -0.000000   0.000000
    3  O  1  S    0.340237  -0.453391  -0.000000  -0.000000   0.000000
    4  O  1  X    0.000000  -0.000000  -0.108031  -0.000000   0.000000
    5  O  1  Y    0.000000  -0.000000  -0.000000  -0.108031  -0.090375
    6  O  1  Z   -0.050364   0.080726  -0.000000  -0.000000   0.000000
    7  O  1  X    0.000000  -0.000000  -0.236813  -0.000000   0.000000
    8  O  1  Y    0.000000  -0.000000  -0.000000  -0.236813  -0.221148
    9  O  1  Z    0.353591   0.172912  -0.000000  -0.000000   0.000000
   10  O  1 XX    0.003223  -0.000974  -0.000000  -0.000000   0.000000
   11  O  1 YY    0.003223  -0.000974  -0.000000  -0.000000   0.000000
   12  O  1 ZZ   -0.006447   0.001948  -0.000000  -0.000000   0.000000
   13  O  1 XY    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   14  O  1 XZ    0.000000  -0.000000  -0.010484  -0.000000   0.000000
   15  O  1 YZ    0.000000  -0.000000  -0.000000  -0.010484  -0.008297
   16  O  1  S    6.717811   0.833123  -0.000000  -0.000000   0.000000
   17  O  1  X    0.000000  -0.000000   0.613053  -0.000000   0.000000
   18  O  1  Y    0.000000  -0.000000  -0.000000   0.613053   1.909858
   19  O  1  Z    2.672407  -0.791184  -0.000000  -0.000000   0.000000
   20  O  1 XX   -0.069405  -0.001696  -0.000000  -0.000000   0.000000
   21  O  1 YY   -0.069405  -0.001696  -0.000000  -0.000000   0.000000
   22  O  1 ZZ    0.138810   0.003392  -0.000000  -0.000000   0.000000
   23  O  1 XY    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   24  O  1 XZ    0.000000  -0.000000   0.003250  -0.000000   0.000000
   25  O  1 YZ    0.000000  -0.000000  -0.000000   0.003250   0.031925
   26  O  2  S    0.006784   0.017863  -0.000000  -0.000000   0.000000
   27  O  2  S   -0.025694  -0.048025  -0.000000  -0.000000   0.000000
   28  O  2  S   -0.340237  -0.453391  -0.000000  -0.000000   0.000000
   29  O  2  X    0.000000  -0.000000  -0.108031  -0.000000   0.000000
   30  O  2  Y    0.000000  -0.000000  -0.000000  -0.108031   0.090375
   31  O  2  Z   -0.050364  -0.080726  -0.000000  -0.000000   0.000000
   32  O  2  X    0.000000  -0.000000  -0.236813  -0.000000   0.000000
   33  O  2  Y    0.000000  -0.000000  -0.000000  -0.236813   0.221148
   34  O  2  Z    0.353591  -0.172912  -0.000000  -0.000000   0.000000
   35  O  2 XX   -0.003223  -0.000974  -0.000000  -0.000000   0.000000
   36  O  2 YY   -0.003223  -0.000974  -0.000000  -0.000000   0.000000
   37  O  2 ZZ    0.006447   0.001948  -0.000000  -0.000000   0.000000
   38  O  2 XY    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   39  O  2 XZ    0.000000  -0.000000   0.010484  -0.000000   0.000000
   40  O  2 YZ    0.000000  -0.000000  -0.000000   0.010484  -0.008297
   41  O  2  S   -6.717811   0.833123  -0.000000  -0.000000   0.000000
   42  O  2  X    0.000000  -0.000000   0.613053  -0.000000   0.000000
   43  O  2  Y    0.000000  -0.000000  -0.000000   0.613053  -1.909858
   44  O  2  Z    2.672407   0.791184  -0.000000  -0.000000   0.000000
   45  O  2 XX    0.069405  -0.001696  -0.000000  -0.000000   0.000000
   46  O  2 YY    0.069405  -0.001696  -0.000000  -0.000000   0.000000
   47  O  2 ZZ   -0.138810   0.003392  -0.000000  -0.000000   0.000000
   48  O  2 XY    0.000000  -0.000000  -0.000000  -0.000000   0.000000
   49  O  2 XZ    0.000000  -0.000000  -0.003250  -0.000000   0.000000
   50  O  2 YZ    0.000000  -0.000000  -0.000000  -0.003250   0.031925

                     16         17         18         19         20
                    0.2427     0.2490     0.4105     0.8315     0.8315
                     EG         A1G        A2U        B2G        B1G 
    1  O  1  S   -0.000000   0.016010  -0.061675   0.000000   0.000000
    2  O  1  S   -0.000000  -0.039044  -0.187103   0.000000   0.000000
    3  O  1  S   -0.000000  -0.575919   1.065364   0.000000   0.000000
    4  O  1  X   -0.090375   0.000000   0.000000   0.000000   0.000000
    5  O  1  Y   -0.000000   0.000000   0.000000   0.000000   0.000000
    6  O  1  Z   -0.000000  -0.015150   0.055003   0.000000   0.000000
    7  O  1  X   -0.221148   0.000000   0.000000   0.000000   0.000000
    8  O  1  Y   -0.000000   0.000000   0.000000   0.000000   0.000000
    9  O  1  Z   -0.000000  -0.012378   1.932156   0.000000   0.000000
   10  O  1 XX   -0.000000   0.013222   0.000622   0.000000  -0.006409
   11  O  1 YY   -0.000000   0.013222   0.000622   0.000000   0.006409
   12  O  1 ZZ   -0.000000  -0.026443  -0.001244   0.000000   0.000000
   13  O  1 XY   -0.000000   0.000000   0.000000  -0.007401   0.000000
   14  O  1 XZ   -0.008297   0.000000   0.000000   0.000000   0.000000
   15  O  1 YZ   -0.000000   0.000000   0.000000   0.000000   0.000000
   16  O  1  S   -0.000000   0.271144  14.660831   0.000000   0.000000
   17  O  1  X    1.909858   0.000000   0.000000   0.000000   0.000000
   18  O  1  Y   -0.000000   0.000000   0.000000   0.000000   0.000000
   19  O  1  Z   -0.000000   1.215951   4.088542   0.000000   0.000000
   20  O  1 XX   -0.000000  -0.043738  -0.250046   0.000000   0.516535
   21  O  1 YY   -0.000000  -0.043738  -0.250046   0.000000  -0.516535
   22  O  1 ZZ   -0.000000   0.087475   0.500093   0.000000   0.000000
   23  O  1 XY   -0.000000   0.000000   0.000000   0.596443   0.000000
   24  O  1 XZ    0.031925   0.000000   0.000000   0.000000   0.000000
   25  O  1 YZ   -0.000000   0.000000   0.000000   0.000000   0.000000
   26  O  2  S   -0.000000   0.016010   0.061675   0.000000   0.000000
   27  O  2  S   -0.000000  -0.039044   0.187103   0.000000   0.000000
   28  O  2  S   -0.000000  -0.575919  -1.065364   0.000000   0.000000
   29  O  2  X    0.090375   0.000000   0.000000   0.000000   0.000000
   30  O  2  Y   -0.000000   0.000000   0.000000   0.000000   0.000000
   31  O  2  Z   -0.000000   0.015150   0.055003   0.000000   0.000000
   32  O  2  X    0.221148   0.000000   0.000000   0.000000   0.000000
   33  O  2  Y   -0.000000   0.000000   0.000000   0.000000   0.000000
   34  O  2  Z   -0.000000   0.012378   1.932156   0.000000   0.000000
   35  O  2 XX   -0.000000   0.013222  -0.000622   0.000000  -0.006409
   36  O  2 YY   -0.000000   0.013222  -0.000622   0.000000   0.006409
   37  O  2 ZZ   -0.000000  -0.026443   0.001244   0.000000   0.000000
   38  O  2 XY   -0.000000   0.000000   0.000000  -0.007401   0.000000
   39  O  2 XZ   -0.008297   0.000000   0.000000   0.000000   0.000000
   40  O  2 YZ   -0.000000   0.000000   0.000000   0.000000   0.000000
   41  O  2  S   -0.000000   0.271144 -14.660831   0.000000   0.000000
   42  O  2  X   -1.909858   0.000000   0.000000   0.000000   0.000000
   43  O  2  Y   -0.000000   0.000000   0.000000   0.000000   0.000000
   44  O  2  Z   -0.000000  -1.215951   4.088542   0.000000   0.000000
   45  O  2 XX   -0.000000  -0.043738   0.250046   0.000000   0.516535
   46  O  2 YY   -0.000000  -0.043738   0.250046   0.000000  -0.516535
   47  O  2 ZZ   -0.000000   0.087475  -0.500093   0.000000   0.000000
   48  O  2 XY   -0.000000   0.000000   0.000000   0.596443   0.000000
   49  O  2 XZ    0.031925   0.000000   0.000000   0.000000   0.000000
   50  O  2 YZ   -0.000000   0.000000   0.000000   0.000000   0.000000

                     21         22         23         24         25
                    0.9950     1.0451     1.0451     1.1656     1.1656
                     A1G        EU         EU         B1U        B2U 
    1  O  1  S    0.031518   0.000000   0.000000  -0.000000  -0.000000
    2  O  1  S    0.100535   0.000000   0.000000  -0.000000  -0.000000
    3  O  1  S   -0.679477   0.000000   0.000000  -0.000000  -0.000000
    4  O  1  X    0.000000   0.053644   0.000000  -0.000000  -0.000000
    5  O  1  Y    0.000000   0.000000   0.053644  -0.000000  -0.000000
    6  O  1  Z    0.217094   0.000000   0.000000  -0.000000  -0.000000
    7  O  1  X    0.000000  -0.434285   0.000000  -0.000000  -0.000000
    8  O  1  Y    0.000000   0.000000  -0.434285  -0.000000  -0.000000
    9  O  1  Z   -0.326650   0.000000   0.000000  -0.000000  -0.000000
   10  O  1 XX   -0.001437   0.000000   0.000000  -0.000000  -0.020947
   11  O  1 YY   -0.001437   0.000000   0.000000  -0.000000   0.020947
   12  O  1 ZZ    0.002873   0.000000   0.000000  -0.000000  -0.000000
   13  O  1 XY    0.000000   0.000000   0.000000  -0.024187  -0.000000
   14  O  1 XZ    0.000000   0.004679   0.000000  -0.000000  -0.000000
   15  O  1 YZ    0.000000   0.000000   0.004679  -0.000000  -0.000000
   16  O  1  S    0.200936   0.000000   0.000000  -0.000000  -0.000000
   17  O  1  X    0.000000   0.152178   0.000000  -0.000000  -0.000000
   18  O  1  Y    0.000000   0.000000   0.152178  -0.000000  -0.000000
   19  O  1  Z    0.775379   0.000000   0.000000  -0.000000  -0.000000
   20  O  1 XX   -0.395949   0.000000   0.000000  -0.000000   0.818524
   21  O  1 YY   -0.395949   0.000000   0.000000  -0.000000  -0.818524
   22  O  1 ZZ    0.791897   0.000000   0.000000  -0.000000  -0.000000
   23  O  1 XY    0.000000   0.000000   0.000000   0.945150  -0.000000
   24  O  1 XZ    0.000000   0.669950   0.000000  -0.000000  -0.000000
   25  O  1 YZ    0.000000   0.000000   0.669950  -0.000000  -0.000000
   26  O  2  S    0.031518   0.000000   0.000000  -0.000000  -0.000000
   27  O  2  S    0.100535   0.000000   0.000000  -0.000000  -0.000000
   28  O  2  S   -0.679477   0.000000   0.000000  -0.000000  -0.000000
   29  O  2  X    0.000000   0.053644   0.000000  -0.000000  -0.000000
   30  O  2  Y    0.000000   0.000000   0.053644  -0.000000  -0.000000
   31  O  2  Z   -0.217094   0.000000   0.000000  -0.000000  -0.000000
   32  O  2  X    0.000000  -0.434285   0.000000  -0.000000  -0.000000
   33  O  2  Y    0.000000   0.000000  -0.434285  -0.000000  -0.000000
   34  O  2  Z    0.326650   0.000000   0.000000  -0.000000  -0.000000
   35  O  2 XX   -0.001437   0.000000   0.000000  -0.000000   0.020947
   36  O  2 YY   -0.001437   0.000000   0.000000  -0.000000  -0.020947
   37  O  2 ZZ    0.002873   0.000000   0.000000  -0.000000  -0.000000
   38  O  2 XY    0.000000   0.000000   0.000000   0.024187  -0.000000
   39  O  2 XZ    0.000000  -0.004679   0.000000  -0.000000  -0.000000
   40  O  2 YZ    0.000000   0.000000  -0.004679  -0.000000  -0.000000
   41  O  2  S    0.200936   0.000000   0.000000  -0.000000  -0.000000
   42  O  2  X    0.000000   0.152178   0.000000  -0.000000  -0.000000
   43  O  2  Y    0.000000   0.000000   0.152178  -0.000000  -0.000000
   44  O  2  Z   -0.775379   0.000000   0.000000  -0.000000  -0.000000
   45  O  2 XX   -0.395949   0.000000   0.000000  -0.000000  -0.818524
   46  O  2 YY   -0.395949   0.000000   0.000000  -0.000000   0.818524
   47  O  2 ZZ    0.791897   0.000000   0.000000  -0.000000  -0.000000
   48  O  2 XY    0.000000   0.000000   0.000000  -0.945150  -0.000000
   49  O  2 XZ    0.000000  -0.669950   0.000000  -0.000000  -0.000000
   50  O  2 YZ    0.000000   0.000000  -0.669950  -0.000000  -0.000000

                     26         27         28         29         30
                    1.1933     1.2784     1.2784     1.2954     1.3171
                     A2U        EG         EG         A2U        EU  
    1  O  1  S   -0.181113   0.000000  -0.000000  -0.029350  -0.000000
    2  O  1  S   -0.147089   0.000000  -0.000000   0.086245  -0.000000
    3  O  1  S    5.395971   0.000000  -0.000000   3.832957  -0.000000
    4  O  1  X   -0.000000   0.000000   0.505289  -0.000000  -0.699394
    5  O  1  Y   -0.000000   0.505289  -0.000000  -0.000000  -0.000000
    6  O  1  Z   -0.370055   0.000000  -0.000000   0.219775  -0.000000
    7  O  1  X   -0.000000   0.000000  -0.077393  -0.000000   0.731350
    8  O  1  Y   -0.000000  -0.077393  -0.000000  -0.000000  -0.000000
    9  O  1  Z    5.651856   0.000000  -0.000000   3.262505  -0.000000
   10  O  1 XX   -0.021870   0.000000  -0.000000   0.025583  -0.000000
   11  O  1 YY   -0.021870   0.000000  -0.000000   0.025583  -0.000000
   12  O  1 ZZ    0.043739   0.000000  -0.000000  -0.051166  -0.000000
   13  O  1 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   14  O  1 XZ   -0.000000   0.000000  -0.027944  -0.000000  -0.016037
   15  O  1 YZ   -0.000000  -0.027944  -0.000000  -0.000000  -0.000000
   16  O  1  S    9.397236   0.000000  -0.000000   6.532202  -0.000000
   17  O  1  X   -0.000000   0.000000   0.741324  -0.000000  -0.258670
   18  O  1  Y   -0.000000   0.741324  -0.000000  -0.000000  -0.000000
   19  O  1  Z    2.159671   0.000000  -0.000000   1.722058  -0.000000
   20  O  1 XX   -0.635768   0.000000  -0.000000  -0.867596  -0.000000
   21  O  1 YY   -0.635768   0.000000  -0.000000  -0.867596  -0.000000
   22  O  1 ZZ    1.271537   0.000000  -0.000000   1.735192  -0.000000
   23  O  1 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   24  O  1 XZ   -0.000000   0.000000   0.961795  -0.000000   0.111399
   25  O  1 YZ   -0.000000   0.961795  -0.000000  -0.000000  -0.000000
   26  O  2  S    0.181113   0.000000  -0.000000   0.029350  -0.000000
   27  O  2  S    0.147089   0.000000  -0.000000  -0.086245  -0.000000
   28  O  2  S   -5.395971   0.000000  -0.000000  -3.832957  -0.000000
   29  O  2  X   -0.000000   0.000000  -0.505289  -0.000000  -0.699394
   30  O  2  Y   -0.000000  -0.505289  -0.000000  -0.000000  -0.000000
   31  O  2  Z   -0.370055   0.000000  -0.000000   0.219775  -0.000000
   32  O  2  X   -0.000000   0.000000   0.077393  -0.000000   0.731350
   33  O  2  Y   -0.000000   0.077393  -0.000000  -0.000000  -0.000000
   34  O  2  Z    5.651856   0.000000  -0.000000   3.262505  -0.000000
   35  O  2 XX    0.021870   0.000000  -0.000000  -0.025583  -0.000000
   36  O  2 YY    0.021870   0.000000  -0.000000  -0.025583  -0.000000
   37  O  2 ZZ   -0.043739   0.000000  -0.000000   0.051166  -0.000000
   38  O  2 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   39  O  2 XZ   -0.000000   0.000000  -0.027944  -0.000000   0.016037
   40  O  2 YZ   -0.000000  -0.027944  -0.000000  -0.000000  -0.000000
   41  O  2  S   -9.397236   0.000000  -0.000000  -6.532202  -0.000000
   42  O  2  X   -0.000000   0.000000  -0.741324  -0.000000  -0.258670
   43  O  2  Y   -0.000000  -0.741324  -0.000000  -0.000000  -0.000000
   44  O  2  Z    2.159671   0.000000  -0.000000   1.722058  -0.000000
   45  O  2 XX    0.635768   0.000000  -0.000000   0.867596  -0.000000
   46  O  2 YY    0.635768   0.000000  -0.000000   0.867596  -0.000000
   47  O  2 ZZ   -1.271537   0.000000  -0.000000  -1.735192  -0.000000
   48  O  2 XY   -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   49  O  2 XZ   -0.000000   0.000000   0.961795  -0.000000  -0.111399
   50  O  2 YZ   -0.000000   0.961795  -0.000000  -0.000000  -0.000000

                     31         32         33         34         35
                    1.3171     1.5635     1.6957     1.6957     2.4256
                     EU         A1G        EG         EG         A1G 
    1  O  1  S   -0.000000  -0.306387  -0.000000   0.000000   0.561215
    2  O  1  S   -0.000000  -0.766429  -0.000000   0.000000   1.186185
    3  O  1  S   -0.000000   1.517476  -0.000000   0.000000  -0.281586
    4  O  1  X   -0.000000   0.000000  -0.423847   0.000000  -0.000000
    5  O  1  Y   -0.699394   0.000000  -0.000000  -0.423847  -0.000000
    6  O  1  Z   -0.000000   0.502321  -0.000000   0.000000   0.547953
    7  O  1  X   -0.000000   0.000000   2.535958   0.000000  -0.000000
    8  O  1  Y    0.731350   0.000000  -0.000000   2.535958  -0.000000
    9  O  1  Z   -0.000000  -0.792534  -0.000000   0.000000  -0.848871
   10  O  1 XX   -0.000000  -0.013434  -0.000000   0.000000  -0.086988
   11  O  1 YY   -0.000000  -0.013434  -0.000000   0.000000  -0.086988
   12  O  1 ZZ   -0.000000   0.026867  -0.000000   0.000000   0.173975
   13  O  1 XY   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   14  O  1 XZ   -0.000000   0.000000  -0.037659   0.000000  -0.000000
   15  O  1 YZ   -0.016037   0.000000  -0.000000  -0.037659  -0.000000
   16  O  1  S   -0.000000  -0.572230  -0.000000   0.000000  -0.074202
   17  O  1  X   -0.000000   0.000000  -0.184944   0.000000  -0.000000
   18  O  1  Y   -0.258670   0.000000  -0.000000  -0.184944  -0.000000
   19  O  1  Z   -0.000000  -0.008792  -0.000000   0.000000  -0.121134
   20  O  1 XX   -0.000000   0.226246  -0.000000   0.000000   0.529957
   21  O  1 YY   -0.000000   0.226246  -0.000000   0.000000   0.529957
   22  O  1 ZZ   -0.000000  -0.452493  -0.000000   0.000000  -1.059915
   23  O  1 XY   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   24  O  1 XZ   -0.000000   0.000000   1.842581   0.000000  -0.000000
   25  O  1 YZ    0.111399   0.000000  -0.000000   1.842581  -0.000000
   26  O  2  S   -0.000000  -0.306387  -0.000000   0.000000   0.561215
   27  O  2  S   -0.000000  -0.766429  -0.000000   0.000000   1.186185
   28  O  2  S   -0.000000   1.517476  -0.000000   0.000000  -0.281586
   29  O  2  X   -0.000000   0.000000   0.423847   0.000000  -0.000000
   30  O  2  Y   -0.699394   0.000000  -0.000000   0.423847  -0.000000
   31  O  2  Z   -0.000000  -0.502321  -0.000000   0.000000  -0.547953
   32  O  2  X   -0.000000   0.000000  -2.535958   0.000000  -0.000000
   33  O  2  Y    0.731350   0.000000  -0.000000  -2.535958  -0.000000
   34  O  2  Z   -0.000000   0.792534  -0.000000   0.000000   0.848871
   35  O  2 XX   -0.000000  -0.013434  -0.000000   0.000000  -0.086988
   36  O  2 YY   -0.000000  -0.013434  -0.000000   0.000000  -0.086988
   37  O  2 ZZ   -0.000000   0.026867  -0.000000   0.000000   0.173975
   38  O  2 XY   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   39  O  2 XZ   -0.000000   0.000000  -0.037659   0.000000  -0.000000
   40  O  2 YZ    0.016037   0.000000  -0.000000  -0.037659  -0.000000
   41  O  2  S   -0.000000  -0.572230  -0.000000   0.000000  -0.074202
   42  O  2  X   -0.000000   0.000000   0.184944   0.000000  -0.000000
   43  O  2  Y   -0.258670   0.000000  -0.000000   0.184944  -0.000000
   44  O  2  Z   -0.000000   0.008792  -0.000000   0.000000   0.121134
   45  O  2 XX   -0.000000   0.226246  -0.000000   0.000000   0.529957
   46  O  2 YY   -0.000000   0.226246  -0.000000   0.000000   0.529957
   47  O  2 ZZ   -0.000000  -0.452493  -0.000000   0.000000  -1.059915
   48  O  2 XY   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   49  O  2 XZ   -0.000000   0.000000   1.842581   0.000000  -0.000000
   50  O  2 YZ   -0.111399   0.000000  -0.000000   1.842581  -0.000000

                     36         37         38         39         40
                    3.1317     3.1317     3.3245     3.3895     3.3895
                     EU         EU         A1G        B2G        B1G 
    1  O  1  S    0.000000   0.000000  -0.051994   0.000000   0.000000
    2  O  1  S    0.000000   0.000000  -0.174416   0.000000   0.000000
    3  O  1  S    0.000000   0.000000   0.378579   0.000000   0.000000
    4  O  1  X   -0.029868   0.000000  -0.000000   0.000000   0.000000
    5  O  1  Y    0.000000  -0.029868  -0.000000   0.000000   0.000000
    6  O  1  Z    0.000000   0.000000  -0.186221   0.000000   0.000000
    7  O  1  X    0.117872   0.000000  -0.000000   0.000000   0.000000
    8  O  1  Y    0.000000   0.117872  -0.000000   0.000000   0.000000
    9  O  1  Z    0.000000   0.000000   0.047388   0.000000   0.000000
   10  O  1 XX    0.000000   0.000000  -0.369437   0.000000   0.706712
   11  O  1 YY    0.000000   0.000000  -0.369437   0.000000  -0.706712
   12  O  1 ZZ    0.000000   0.000000   0.738875   0.000000   0.000000
   13  O  1 XY    0.000000   0.000000  -0.000000   0.816041   0.000000
   14  O  1 XZ    0.790874   0.000000  -0.000000   0.000000   0.000000
   15  O  1 YZ    0.000000   0.790874  -0.000000   0.000000   0.000000
   16  O  1  S    0.000000   0.000000  -0.104496   0.000000   0.000000
   17  O  1  X   -0.027374   0.000000  -0.000000   0.000000   0.000000
   18  O  1  Y    0.000000  -0.027374  -0.000000   0.000000   0.000000
   19  O  1  Z    0.000000   0.000000  -0.257491   0.000000   0.000000
   20  O  1 XX    0.000000   0.000000   0.234827   0.000000  -0.317287
   21  O  1 YY    0.000000   0.000000   0.234827   0.000000   0.317287
   22  O  1 ZZ    0.000000   0.000000  -0.469653   0.000000   0.000000
   23  O  1 XY    0.000000   0.000000  -0.000000  -0.366371   0.000000
   24  O  1 XZ   -0.494352   0.000000  -0.000000   0.000000   0.000000
   25  O  1 YZ    0.000000  -0.494352  -0.000000   0.000000   0.000000
   26  O  2  S    0.000000   0.000000  -0.051994   0.000000   0.000000
   27  O  2  S    0.000000   0.000000  -0.174416   0.000000   0.000000
   28  O  2  S    0.000000   0.000000   0.378579   0.000000   0.000000
   29  O  2  X   -0.029868   0.000000  -0.000000   0.000000   0.000000
   30  O  2  Y    0.000000  -0.029868  -0.000000   0.000000   0.000000
   31  O  2  Z    0.000000   0.000000   0.186221   0.000000   0.000000
   32  O  2  X    0.117872   0.000000  -0.000000   0.000000   0.000000
   33  O  2  Y    0.000000   0.117872  -0.000000   0.000000   0.000000
   34  O  2  Z    0.000000   0.000000  -0.047388   0.000000   0.000000
   35  O  2 XX    0.000000   0.000000  -0.369437   0.000000   0.706712
   36  O  2 YY    0.000000   0.000000  -0.369437   0.000000  -0.706712
   37  O  2 ZZ    0.000000   0.000000   0.738875   0.000000   0.000000
   38  O  2 XY    0.000000   0.000000  -0.000000   0.816041   0.000000
   39  O  2 XZ   -0.790874   0.000000  -0.000000   0.000000   0.000000
   40  O  2 YZ    0.000000  -0.790874  -0.000000   0.000000   0.000000
   41  O  2  S    0.000000   0.000000  -0.104496   0.000000   0.000000
   42  O  2  X   -0.027374   0.000000  -0.000000   0.000000   0.000000
   43  O  2  Y    0.000000  -0.027374  -0.000000   0.000000   0.000000
   44  O  2  Z    0.000000   0.000000   0.257491   0.000000   0.000000
   45  O  2 XX    0.000000   0.000000   0.234827   0.000000  -0.317287
   46  O  2 YY    0.000000   0.000000   0.234827   0.000000   0.317287
   47  O  2 ZZ    0.000000   0.000000  -0.469653   0.000000   0.000000
   48  O  2 XY    0.000000   0.000000  -0.000000  -0.366371   0.000000
   49  O  2 XZ    0.494352   0.000000  -0.000000   0.000000   0.000000
   50  O  2 YZ    0.000000   0.494352  -0.000000   0.000000   0.000000

                     41         42         43         44         45
                    3.5900     3.5900     3.6342     4.0226     4.0226
                     B1U        B2U        A2U        EG         EG  
    1  O  1  S    0.000000   0.000000  -1.250160   0.000000  -0.000000
    2  O  1  S    0.000000   0.000000  -2.366015   0.000000  -0.000000
    3  O  1  S    0.000000   0.000000  13.157402   0.000000  -0.000000
    4  O  1  X    0.000000   0.000000  -0.000000   0.050081  -0.000000
    5  O  1  Y    0.000000   0.000000  -0.000000   0.000000   0.050081
    6  O  1  Z    0.000000   0.000000   0.225384   0.000000  -0.000000
    7  O  1  X    0.000000   0.000000  -0.000000  -0.567446  -0.000000
    8  O  1  Y    0.000000   0.000000  -0.000000   0.000000  -0.567446
    9  O  1  Z    0.000000   0.000000   8.899742   0.000000  -0.000000
   10  O  1 XX    0.000000   0.729826  -0.011573   0.000000  -0.000000
   11  O  1 YY    0.000000  -0.729826  -0.011573   0.000000  -0.000000
   12  O  1 ZZ    0.000000   0.000000   0.023146   0.000000  -0.000000
   13  O  1 XY    0.842731   0.000000  -0.000000   0.000000  -0.000000
   14  O  1 XZ    0.000000   0.000000  -0.000000   0.920550  -0.000000
   15  O  1 YZ    0.000000   0.000000  -0.000000   0.000000   0.920550
   16  O  1  S    0.000000   0.000000   6.905769   0.000000  -0.000000
   17  O  1  X    0.000000   0.000000  -0.000000  -0.186920  -0.000000
   18  O  1  Y    0.000000   0.000000  -0.000000   0.000000  -0.186920
   19  O  1  Z    0.000000   0.000000   1.537620   0.000000  -0.000000
   20  O  1 XX    0.000000  -0.457398  -1.362455   0.000000  -0.000000
   21  O  1 YY    0.000000   0.457398  -1.362455   0.000000  -0.000000
   22  O  1 ZZ    0.000000   0.000000   2.724910   0.000000  -0.000000
   23  O  1 XY   -0.528158   0.000000  -0.000000   0.000000  -0.000000
   24  O  1 XZ    0.000000   0.000000  -0.000000  -0.828375  -0.000000
   25  O  1 YZ    0.000000   0.000000  -0.000000   0.000000  -0.828375
   26  O  2  S    0.000000   0.000000   1.250160   0.000000  -0.000000
   27  O  2  S    0.000000   0.000000   2.366015   0.000000  -0.000000
   28  O  2  S    0.000000   0.000000 -13.157402   0.000000  -0.000000
   29  O  2  X    0.000000   0.000000  -0.000000  -0.050081  -0.000000
   30  O  2  Y    0.000000   0.000000  -0.000000   0.000000  -0.050081
   31  O  2  Z    0.000000   0.000000   0.225384   0.000000  -0.000000
   32  O  2  X    0.000000   0.000000  -0.000000   0.567446  -0.000000
   33  O  2  Y    0.000000   0.000000  -0.000000   0.000000   0.567446
   34  O  2  Z    0.000000   0.000000   8.899742   0.000000  -0.000000
   35  O  2 XX    0.000000  -0.729826   0.011573   0.000000  -0.000000
   36  O  2 YY    0.000000   0.729826   0.011573   0.000000  -0.000000
   37  O  2 ZZ    0.000000   0.000000  -0.023146   0.000000  -0.000000
   38  O  2 XY   -0.842731   0.000000  -0.000000   0.000000  -0.000000
   39  O  2 XZ    0.000000   0.000000  -0.000000   0.920550  -0.000000
   40  O  2 YZ    0.000000   0.000000  -0.000000   0.000000   0.920550
   41  O  2  S    0.000000   0.000000  -6.905769   0.000000  -0.000000
   42  O  2  X    0.000000   0.000000  -0.000000   0.186920  -0.000000
   43  O  2  Y    0.000000   0.000000  -0.000000   0.000000   0.186920
   44  O  2  Z    0.000000   0.000000   1.537620   0.000000  -0.000000
   45  O  2 XX    0.000000   0.457398   1.362455   0.000000  -0.000000
   46  O  2 YY    0.000000  -0.457398   1.362455   0.000000  -0.000000
   47  O  2 ZZ    0.000000   0.000000  -2.724910   0.000000  -0.000000
   48  O  2 XY    0.528158   0.000000  -0.000000   0.000000  -0.000000
   49  O  2 XZ    0.000000   0.000000  -0.000000  -0.828375  -0.000000
   50  O  2 YZ    0.000000   0.000000  -0.000000   0.000000  -0.828375

                     46
                    4.2579
                     A2U 
    1  O  1  S   -0.082019
    2  O  1  S   -0.067444
    3  O  1  S    0.557990
    4  O  1  X   -0.000000
    5  O  1  Y   -0.000000
    6  O  1  Z    0.270172
    7  O  1  X   -0.000000
    8  O  1  Y   -0.000000
    9  O  1  Z    0.311989
   10  O  1 XX   -0.528480
   11  O  1 YY   -0.528480
   12  O  1 ZZ    1.056960
   13  O  1 XY   -0.000000
   14  O  1 XZ   -0.000000
   15  O  1 YZ   -0.000000
   16  O  1  S   -0.848840
   17  O  1  X   -0.000000
   18  O  1  Y   -0.000000
   19  O  1  Z   -0.291462
   20  O  1 XX    0.173366
   21  O  1 YY    0.173366
   22  O  1 ZZ   -0.346732
   23  O  1 XY   -0.000000
   24  O  1 XZ   -0.000000
   25  O  1 YZ   -0.000000
   26  O  2  S    0.082019
   27  O  2  S    0.067444
   28  O  2  S   -0.557990
   29  O  2  X   -0.000000
   30  O  2  Y   -0.000000
   31  O  2  Z    0.270172
   32  O  2  X   -0.000000
   33  O  2  Y   -0.000000
   34  O  2  Z    0.311989
   35  O  2 XX    0.528480
   36  O  2 YY    0.528480
   37  O  2 ZZ   -1.056960
   38  O  2 XY   -0.000000
   39  O  2 XZ   -0.000000
   40  O  2 YZ   -0.000000
   41  O  2  S    0.848840
   42  O  2  X   -0.000000
   43  O  2  Y   -0.000000
   44  O  2  Z   -0.291462
   45  O  2 XX   -0.173366
   46  O  2 YY   -0.173366
   47  O  2 ZZ    0.346732
   48  O  2 XY   -0.000000
   49  O  2 XZ   -0.000000
   50  O  2 YZ   -0.000000
 .....DONE WITH MCSCF ITERATIONS.....
 STEP CPU TIME =     0.24 TOTAL CPU TIME =        9.8 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.9 SECONDS, CPU UTILIZATION IS  99.80%

     ----------------------------------------------------------------
     PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
     ----------------------------------------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -261.6719878766
                TWO ELECTRON ENERGY =      83.8971427713
           NUCLEAR REPULSION ENERGY =      28.0504908836
                                      ------------------
                       TOTAL ENERGY =    -149.7243542217

 ELECTRON-ELECTRON POTENTIAL ENERGY =      83.8971427713
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -411.4304454259
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =      28.0504908836
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -299.4828117710
               TOTAL KINETIC ENERGY =     149.7584575493
                 VIRIAL RATIO (V/T) =       1.9997722778

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

     ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   1.999077   1.997051   1.962204

    1             1.000000   1.000000   0.999538   0.998525   0.981102
    2             1.000000   1.000000   0.999538   0.998525   0.981102

                      6          7          8          9         10

                  1.962204   1.959907   1.037259   1.037259   0.045038

    1             0.981102   0.979954   0.518630   0.518630   0.022519
    2             0.981102   0.979954   0.518630   0.518630   0.022519
 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
 IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
 THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  O  1  S      2.00335     1.86579
              2  O  1  S      0.89696     0.65920
              3  O  1  S      1.04291     0.39001
              4  O  1  X      0.94047     0.88186
              5  O  1  Y      0.94047     0.88186
              6  O  1  Z      0.79460     0.75095
              7  O  1  X      0.53346     0.47544
              8  O  1  Y      0.53346     0.47544
              9  O  1  Z      0.21405     0.42766
             10  O  1 XX      0.01458     0.17345
             11  O  1 YY      0.00000     0.17345
             12  O  1 ZZ      0.00000     0.19749
             13  O  1 XY      0.00768     0.00000
             14  O  1 XZ      0.00768     0.00811
             15  O  1 YZ      0.00000     0.00811
             16  O  1  S      0.06343     0.08752
             17  O  1  X      0.01325     0.04508
             18  O  1  Y      0.01325     0.04508
             19  O  1  Z     -0.01881     0.04517
             20  O  1 XX     -0.01054     0.04422
             21  O  1 YY      0.00000     0.04422
             22  O  1 ZZ      0.00000     0.14141
             23  O  1 XY      0.00488     0.00000
             24  O  1 XZ      0.00488     0.08924
             25  O  1 YZ      0.00000     0.08924
             26  O  2  S      2.00335     1.86579
             27  O  2  S      0.89696     0.65920
             28  O  2  S      1.04291     0.39001
             29  O  2  X      0.94047     0.88186
             30  O  2  Y      0.94047     0.88186
             31  O  2  Z      0.79460     0.75095
             32  O  2  X      0.53346     0.47544
             33  O  2  Y      0.53346     0.47544
             34  O  2  Z      0.21405     0.42766
             35  O  2 XX      0.01458     0.17345
             36  O  2 YY      0.00000     0.17345
             37  O  2 ZZ      0.00000     0.19749
             38  O  2 XY      0.00768     0.00000
             39  O  2 XZ      0.00768     0.00811
             40  O  2 YZ      0.00000     0.00811
             41  O  2  S      0.06343     0.08752
             42  O  2  X      0.01325     0.04508
             43  O  2  Y      0.01325     0.04508
             44  O  2  Z     -0.01881     0.04517
             45  O  2 XX     -0.01054     0.04422
             46  O  2 YY      0.00000     0.04422
             47  O  2 ZZ      0.00000     0.14141
             48  O  2 XY      0.00488     0.00000
             49  O  2 XZ      0.00488     0.08924
             50  O  2 YZ      0.00000     0.08924

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

             1           2

    1    8.4076905
    2   -0.4076905   8.4076905

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 O             8.000000   -0.000000         8.000000   -0.000000
    2 O             8.000000    0.000000         8.000000    0.000000

          MULLIKEN SPHERICAL HARMONIC POPULATIONS
       ATOM           S       P       D      F      G      H      I    TOTAL
    1 O             4.01    3.96    0.03   0.00   0.00   0.00   0.00    8.00
    2 O             4.01    3.96    0.03   0.00   0.00   0.00   0.00    8.00

          ---------------------
          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 =     0.00 TOTAL CPU TIME =        9.8 (    0.2 MIN)
 TOTAL WALL CLOCK TIME=        9.9 SECONDS, CPU UTILIZATION IS  99.70%
               799940  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov  6 15:30:16 2019
 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 3.556 + 7.428 = 10.984
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node quad7 were:
-rw-r--r-- 1 giner giner   46247 Nov  6 15:30 /scr/giner/2.2816.CAS.dat
-rw-r--r-- 1 giner giner    8836 Nov  6 15:30 /scr/giner/2.2816.CAS.F05
-rw-r--r-- 1 giner giner  370240 Nov  6 15:30 /scr/giner/2.2816.CAS.F09
-rw-r--r-- 1 giner giner 1865040 Nov  6 15:30 /scr/giner/2.2816.CAS.F10
-rw-r--r-- 1 giner giner  283688 Nov  6 15:30 /scr/giner/2.2816.CAS.F11
-rw-r--r-- 1 giner giner     576 Nov  6 15:30 /scr/giner/2.2816.CAS.F12
-rw-r--r-- 1 giner giner 4800008 Nov  6 15:30 /scr/giner/2.2816.CAS.F14
-rw-r--r-- 1 giner giner  180464 Nov  6 15:30 /scr/giner/2.2816.CAS.F15
-rw-r--r-- 1 giner giner   21600 Nov  6 15:30 /scr/giner/2.2816.CAS.F16
Wed Nov  6 15:30:19 CET 2019
0.1u 0.0s 0:14.09 0.9% 0+0k 0+32io 0pf+0w