----- GAMESS execution script 'rungms' -----
This job is running on host quad7
under operating system Linux at Wed Nov 15 13:27:29 CET 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem           1K-blocks      Used Available Use% Mounted on
/dev/sda1            1922860892 1593693036 231492132  88% /scr
GAMESS temporary binary files will be written to /scr/giner
GAMESS supplementary output files will be written to /scr/giner
Copying input file ROHF_Ag.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 ROHF_Ag 

          ******************************************************
          *         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 15 13:27:29 2017

            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= ROHF                                                                 
 INPUT CARD>   CITYP= NONE                                                                  
 INPUT CARD>   MULT= 2                                                                      
 INPUT CARD>   ICHARG= +2                                                                   
 INPUT CARD>   MAXIT=200                                                                    
 INPUT CARD>   ISPHER=1                                                                     
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $SYSTEM                                                                        
 INPUT CARD>  MEMORY=350000000                                                              
 INPUT CARD>  MEMDDI=200                                                                    
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $GUESS                                                                         
 INPUT CARD>  GUESS=MOREAD                                                                  
 INPUT CARD>  NORB=87                                                                       
 INPUT CARD> $END                                                                           
 INPUT CARD>  NORDER=1                                                                      
 INPUT CARD>  IORDER(34)=31                                                                 
 INPUT CARD>  IORDER(31)=34                                                                 
 INPUT CARD>                                                                                
 INPUT CARD> $SCF                                                                           
 INPUT CARD>   DAMP=.F.     SOSCF=.F.       DEM=.F.      SHIFT=.T.                          
 INPUT CARD>   DIRSCF=.F.   EXTRAP=.F.      DIIS=.T.     NOCONV=.F.                         
 INPUT CARD>   COUPLE=.F.   RSTRCT=.T.                                                      
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $TRANS                                                                         
 INPUT CARD>  DIRTRF=.FALSE.                                                                
 INPUT CARD>  AOINTS=DIST                                                                   
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
 INPUT CARD> $MCSCF                                                                         
 INPUT CARD>   FOCAS=.F.    SOSCF=.F.   FULLNR=.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=21 NDOC=10 NALP=1 NVAL=4  NEXT=0 ISTSYM=1                                
 INPUT CARD>  GROUP=C1                                                                      
 INPUT CARD>  IEXCIT=2                                                                      
 INPUT CARD>  MXNINT=6000000                                                                
 INPUT CARD>  NPRT=2                                                                        
 INPUT CARD> $END                                                                           
 INPUT CARD>                                                                                
  350000000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=N31          IGAUSS=       6      POLAR=NONE    
     NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F     BASNAM=        


     RUN TITLE
     ---------
 BLALA                                                                           

 THE POINT GROUP OF THE MOLECULE IS DN      
 THE ORDER OF THE PRINCIPAL AXIS IS     2

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 CU         29.0     0.0000000000        0.0000000000        0.0000000000
 N           7.0    -2.6951374965        0.0000000000        2.6951374965
 N           7.0     2.6951374965        0.0000000000       -2.6951374965
 N           7.0    -2.6951374965        0.0000000000       -2.6951374965
 N           7.0     2.6951374965        0.0000000000        2.6951374965
 H           1.0    -3.2517012440       -1.7594000000        3.2517012440
 H           1.0     3.2517012440       -1.7594000000       -3.2517012440
 H           1.0    -3.2517012440        1.7594000000       -3.2517012440
 H           1.0     3.2517012440        1.7594000000        3.2517012440
 H           1.0    -4.3293319785        0.8793000000        2.1740705094
 H           1.0     4.3293319785        0.8793000000       -2.1740705094
 H           1.0    -4.3293319785       -0.8793000000       -2.1740705094
 H           1.0     4.3293319785       -0.8793000000        2.1740705094
 H           1.0    -2.1740705094        0.8793000000        4.3293319785
 H           1.0     2.1740705094        0.8793000000       -4.3293319785
 H           1.0    -2.1740705094       -0.8793000000       -4.3293319785
 H           1.0     2.1740705094       -0.8793000000        4.3293319785

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

                1 CU         2 N          3 N          4 N          5 N     

   1 CU      0.0000000    2.0169591 *  2.0169591 *  2.0169591 *  2.0169591 *
   2 N       2.0169591 *  0.0000000    4.0339182    2.8524109 *  2.8524109 *
   3 N       2.0169591 *  4.0339182    0.0000000    2.8524109 *  2.8524109 *
   4 N       2.0169591 *  2.8524109 *  2.8524109 *  0.0000000    4.0339182  
   5 N       2.0169591 *  2.8524109 *  2.8524109 *  4.0339182    0.0000000  
   6 H       2.6054987 *  1.0199560 *  4.5467773    3.2949579    3.2949579  
   7 H       2.6054987 *  4.5467773    1.0199560 *  3.2949579    3.2949579  
   8 H       2.6054987 *  3.2949579    3.2949579    1.0199560 *  4.5467773  
   9 H       2.6054987 *  3.2949579    3.2949579    4.5467773    1.0199560 *
  10 H       2.6055124 *  1.0199912 *  4.5467852    2.7574627 *  3.7563330  
  11 H       2.6055124 *  4.5467852    1.0199912 *  3.7563330    2.7574627 *
  12 H       2.6055124 *  2.7574627 *  3.7563330    1.0199912 *  4.5467852  
  13 H       2.6055124 *  3.7563330    2.7574627 *  4.5467852    1.0199912 *
  14 H       2.6055124 *  1.0199912 *  4.5467852    3.7563330    2.7574627 *
  15 H       2.6055124 *  4.5467852    1.0199912 *  2.7574627 *  3.7563330  
  16 H       2.6055124 *  3.7563330    2.7574627 *  1.0199912 *  4.5467852  
  17 H       2.6055124 *  2.7574627 *  3.7563330    4.5467852    1.0199912 *

                6 H          7 H          8 H          9 H         10 H     

   1 CU      2.6054987 *  2.6054987 *  2.6054987 *  2.6054987 *  2.6055124 *
   2 N       1.0199560 *  4.5467773    3.2949579    3.2949579    1.0199912 *
   3 N       4.5467773    1.0199560 *  3.2949579    3.2949579    4.5467852  
   4 N       3.2949579    3.2949579    1.0199560 *  4.5467773    2.7574627 *
   5 N       3.2949579    3.2949579    4.5467773    1.0199560 *  3.7563330  
   6 H       0.0000000    4.8669490    3.9129141    3.9129141    1.6124990 *
   7 H       4.8669490    0.0000000    3.9129141    3.9129141    5.1271186  
   8 H       3.9129141    3.9129141    0.0000000    4.8669490    2.9640948 *
   9 H       3.9129141    3.9129141    4.8669490    0.0000000    4.0787151  
  10 H       1.6124990 *  5.1271186    2.9640948 *  4.0787151    0.0000000  
  11 H       5.1271186    1.6124990 *  4.0787151    2.9640948 *  5.1272549  
  12 H       2.9640948 *  4.0787151    1.6124990 *  5.1271186    2.4820051 *
  13 H       4.0787151    2.9640948 *  5.1271186    1.6124990 *  4.6755179  
  14 H       1.6124990 *  5.1271186    4.0787151    2.9640948 *  1.6129323 *
  15 H       5.1271186    1.6124990 *  2.9640948 *  4.0787151    4.8669490  
  16 H       4.0787151    2.9640948 *  1.6124990 *  5.1271186    3.7430480  
  17 H       2.9640948 *  4.0787151    5.1271186    1.6124990 *  3.7430480  

               11 H         12 H         13 H         14 H         15 H     

   1 CU      2.6055124 *  2.6055124 *  2.6055124 *  2.6055124 *  2.6055124 *
   2 N       4.5467852    2.7574627 *  3.7563330    1.0199912 *  4.5467852  
   3 N       1.0199912 *  3.7563330    2.7574627 *  4.5467852    1.0199912 *
   4 N       3.7563330    1.0199912 *  4.5467852    3.7563330    2.7574627 *
   5 N       2.7574627 *  4.5467852    1.0199912 *  2.7574627 *  3.7563330  
   6 H       5.1271186    2.9640948 *  4.0787151    1.6124990 *  5.1271186  
   7 H       1.6124990 *  4.0787151    2.9640948 *  5.1271186    1.6124990 *
   8 H       4.0787151    1.6124990 *  5.1271186    4.0787151    2.9640948 *
   9 H       2.9640948 *  5.1271186    1.6124990 *  2.9640948 *  4.0787151  
  10 H       5.1272549    2.4820051 *  4.6755179    1.6129323 *  4.8669490  
  11 H       0.0000000    4.6755179    2.4820051 *  4.8669490    1.6129323 *
  12 H       4.6755179    0.0000000    5.1272549    3.7430480    3.7430480  
  13 H       2.4820051 *  5.1272549    0.0000000    3.7430480    3.7430480  
  14 H       4.8669490    3.7430480    3.7430480    0.0000000    5.1272549  
  15 H       1.6129323 *  3.7430480    3.7430480    5.1272549    0.0000000  
  16 H       3.7430480    1.6129323 *  4.8669490    4.6755179    2.4820051 *
  17 H       3.7430480    4.8669490    1.6129323 *  2.4820051 *  4.6755179  

               16 H         17 H     

   1 CU      2.6055124 *  2.6055124 *
   2 N       3.7563330    2.7574627 *
   3 N       2.7574627 *  3.7563330  
   4 N       1.0199912 *  4.5467852  
   5 N       4.5467852    1.0199912 *
   6 H       4.0787151    2.9640948 *
   7 H       2.9640948 *  4.0787151  
   8 H       1.6124990 *  5.1271186  
   9 H       5.1271186    1.6124990 *
  10 H       3.7430480    3.7430480  
  11 H       3.7430480    3.7430480  
  12 H       1.6129323 *  4.8669490  
  13 H       4.8669490    1.6129323 *
  14 H       4.6755179    2.4820051 *
  15 H       2.4820051 *  4.6755179  
  16 H       0.0000000    5.1272549  
  17 H       5.1272549    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)

 CU        

      1   S       1         76794.3800000    0.001748161083
      1   S       2         11530.7000000    0.013396020638
      1   S       3          2626.5750000    0.066108853150
      1   S       4           740.4903000    0.229826510951
      1   S       5           237.3528000    0.478767522812
      1   S       6            81.1581800    0.353073916823

      2   L       7          1610.8140000    0.002364054998    0.003963306847
      2   L       8           383.6367000    0.031536349971    0.031102228803
      2   L       9           124.1733000    0.126945199883    0.136134994761
      2   L      10            46.7467800   -0.022628399979    0.349291386558
      2   L      11            19.0656900   -0.619207999430    0.462477982202
      2   L      12             7.8715670   -0.458539299578    0.202010192226

      3   L      13            64.4573200   -0.004331075387   -0.007523724515
      3   L      14            21.8521200    0.074123076623   -0.029756868084
      3   L      15             9.4053430    0.254210822713    0.068496535589
      3   L      16             3.9991680   -0.287484325686    0.402714074065
      3   L      17             1.6702970   -0.729143665148    0.490848968389
      3   L      18             0.6596270   -0.211395118888    0.175926788670

      4   L      19             2.6000880    0.050275770029   -0.170291095031
      4   L      20             0.9630940    0.265004000152    0.093101327283
      4   L      21             0.1361610   -1.120155000642    0.981433571362

      5   L      22             0.0473320    1.000000000000    1.000000000000

      6   D      23            30.8534100    0.091999053845
      6   D      24             8.2649850    0.398502116657
      6   D      25             2.4953320    0.691789728916

      7   D      26             0.6676580    1.000000000000

 N         

     17   S      27          4173.5114600    0.001834772160
     17   S      28           627.4579110    0.013994627002
     17   S      29           142.9020930    0.068586551812
     17   S      30            40.2343293    0.232240873040
     17   S      31            12.8202129    0.469069948082
     17   S      32             4.3904370    0.360455199063

     18   L      33            11.6263619   -0.114961181702    0.067579743878
     18   L      34             2.7162798   -0.169117478561    0.323907295893
     18   L      35             0.7722184    1.145851947027    0.740895139755

     19   L      36             0.2120315    1.000000000000    1.000000000000

 H         

     26   S      37            18.7311370    0.033494604338
     26   S      38             2.8253944    0.234726953484
     26   S      39             0.6401217    0.813757326146

     27   S      40             0.1612778    1.000000000000

 H         

     34   S      41            18.7311370    0.033494604338
     34   S      42             2.8253944    0.234726953484
     34   S      43             0.6401217    0.813757326146

     35   S      44             0.1612778    1.000000000000

 H         

     42   S      45            18.7311370    0.033494604338
     42   S      46             2.8253944    0.234726953484
     42   S      47             0.6401217    0.813757326146

     43   S      48             0.1612778    1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS             =   43
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   89
 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                          =   67
 CHARGE OF MOLECULE                           =    2
 SPIN MULTIPLICITY                            =    2
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   34
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   33
 TOTAL NUMBER OF ATOMS                        =   17
 THE NUCLEAR REPULSION ENERGY IS      425.1940993151

     $CONTRL OPTIONS
     ---------------
 SCFTYP=ROHF         RUNTYP=ENERGY       EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 DFTTYP=NONE         TDDFT =NONE    
 MULT  =       2     ICHARG=       2     NZVAR =       0     COORD =UNIQUE  
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=       1     NOSYM =       0     MAXIT =     200     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=   350000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=         200 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS   200000000 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=   550000000 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
          LEVEL SHIFTING IN EFFECT
          RESTRICTION OF ORBITAL MIXING IN EFFECT
          DIIS IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=     1    89     2     1

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

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

     ------------------------------------------
     THE POINT GROUP IS DN , NAXIS= 2, ORDER= 4
     ------------------------------------------

 -- 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   87

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =   24     B1  =   21     B3  =   21     B2  =   21

 ..... DONE SETTING UP THE RUN .....
 STEP CPU TIME =     0.12 TOTAL CPU TIME =        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  92.31%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  92.86%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =MOREAD            NORB  =      87          NORDER=       0
          MIX   =       F          PRTMO =       F          PUNMO =       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05
          SYMDEN=       F          PURIFY=       F

 INITIAL GUESS ORBITALS GENERATED BY MOREAD   ROUTINE.

 STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
 NUMBER OF CARTESIAN ATOMIC ORBITALS=         89
 NUMBER OF SPHERICAL CONTAMINANTS DROPPED=     2
 NUMBER OF LINEARLY DEPENDENT MOS DROPPED=     0
 TOTAL NUMBER OF MOS IN VARIATION SPACE=      87

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.  ALPHA SET(S).
    34 ORBITALS ARE OCCUPIED (   13 CORE ORBITALS).
    14=A       15=B1      16=B3      17=B2      18=A       19=B2      20=B3  
    21=B1      22=B3      23=B1      24=A       25=B2      26=A       27=B2  
    28=B3      29=B1      30=B3      31=B1      32=A       33=A       34=B2  
    35=A       36=A       37=B3      38=B1      39=B3      40=A       41=A   
    42=A       43=A       44=A   

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BETA SET(S).
    33 ORBITALS ARE OCCUPIED (   13 CORE ORBITALS).
    14=A       15=B1      16=B3      17=B2      18=A       19=B2      20=B3  
    21=B1      22=B3      23=B1      24=A       25=B2      26=A       27=B2  
    28=B3      29=B1      30=B3      31=B1      32=A       33=A       34=B2  
    35=A       36=A       37=B3      38=B1      39=B3      40=A       41=A   
    42=A       43=A   
 ...... END OF INITIAL ORBITAL SELECTION ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS  87.50%

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

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

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING   15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   91342 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      3951 INTEGRALS, T=        0.01
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =   34
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =  214
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =  776
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC = 2074
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC = 5929
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 10  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 11  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 12  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 13  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 14  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 15  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 16  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 17  1  1  1 NREC =         1 INTLOC =14065
 II,JST,KST,LST = 18  1  1  1 NREC =         2 INTLOC = 4018
 II,JST,KST,LST = 19  1  1  1 NREC =         6 INTLOC = 7222
 II,JST,KST,LST = 20  1  1  1 NREC =        19 INTLOC = 2051
 II,JST,KST,LST = 21  1  1  1 NREC =        19 INTLOC = 2051
 II,JST,KST,LST = 22  1  1  1 NREC =        19 INTLOC = 2051
 II,JST,KST,LST = 23  1  1  1 NREC =        19 INTLOC = 2051
 II,JST,KST,LST = 24  1  1  1 NREC =        19 INTLOC = 2051
 II,JST,KST,LST = 25  1  1  1 NREC =        19 INTLOC = 2051
 II,JST,KST,LST = 26  1  1  1 NREC =        19 INTLOC = 2051
 II,JST,KST,LST = 27  1  1  1 NREC =        26 INTLOC = 4759
 II,JST,KST,LST = 28  1  1  1 NREC =        37 INTLOC = 4005
 II,JST,KST,LST = 29  1  1  1 NREC =        37 INTLOC = 4005
 II,JST,KST,LST = 30  1  1  1 NREC =        37 INTLOC = 4005
 II,JST,KST,LST = 31  1  1  1 NREC =        37 INTLOC = 4005
 II,JST,KST,LST = 32  1  1  1 NREC =        37 INTLOC = 4005
 II,JST,KST,LST = 33  1  1  1 NREC =        37 INTLOC = 4005
 II,JST,KST,LST = 34  1  1  1 NREC =        37 INTLOC = 4005
 II,JST,KST,LST = 35  1  1  1 NREC =        47 INTLOC =  983
 II,JST,KST,LST = 36  1  1  1 NREC =        61 INTLOC =14537
 II,JST,KST,LST = 37  1  1  1 NREC =        61 INTLOC =14537
 II,JST,KST,LST = 38  1  1  1 NREC =        61 INTLOC =14537
 II,JST,KST,LST = 39  1  1  1 NREC =        61 INTLOC =14537
 II,JST,KST,LST = 40  1  1  1 NREC =        61 INTLOC =14537
 II,JST,KST,LST = 41  1  1  1 NREC =        61 INTLOC =14537
 II,JST,KST,LST = 42  1  1  1 NREC =        61 INTLOC =14537
 II,JST,KST,LST = 43  1  1  1 NREC =        75 INTLOC =  904
 SCHWARZ INEQUALITY TEST SKIPPED       27670 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             1406679
         94 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        0.5 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.5 SECONDS, CPU UTILIZATION IS  97.92%

          ---------------------------
                 ROHF SCF CALCULATION
          ---------------------------

     NUCLEAR ENERGY =       425.1940993151
     MAXIT =200     NPUNCH=  2     MULT=  2
     EXTRAP=F  DAMP=F  SHIFT=T  RSTRCT=T  DIIS=T  SOSCF=F
     DENSITY MATRIX CONV=  1.00E-05
     ROHF CANONICALIZATION PARAMETERS
             C-C     O-O     V-V
     ALPHA -0.5000  0.5000  1.5000
     BETA   1.5000  0.5000 -0.5000
     MEMORY REQUIRED FOR UHF/ROHF ITERS=    123264 WORDS.

 ITER EX      TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      VIR. SHIFT       DAMPING
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0    -1862.9759035833 -1862.9759035833   0.000001601   0.000000367     0.000000000     1.000000000
   2  1    -1862.9759035833     0.0000000000   0.000000914   0.000000288     0.000000000     1.000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.1 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL ROHF ENERGY IS    -1862.9759035833 AFTER   2 ITERATIONS

          --------------------
          SPIN SZ   =    0.500
          S-SQUARED =    0.750
          --------------------

          ------------
          EIGENVECTORS
          ------------

                      1          2          3          4          5
                 -329.3214   -41.3530   -36.1428   -36.1428   -36.1728
                     A          A          B1         B3         B2  
    1  CU 1  S    0.996074   0.307741   0.000000   0.000000   0.000000
    2  CU 1  S   -0.013701   1.037574   0.000000   0.000000   0.000000
    3  CU 1  X    0.000000  -0.000000   0.000000   0.997298   0.000000
    4  CU 1  Y    0.000000  -0.000000   0.000000   0.000000   0.996734
    5  CU 1  Z    0.000000  -0.000000   0.997298   0.000000   0.000000
    6  CU 1  S    0.002496   0.012962   0.000000   0.000000   0.000000
    7  CU 1  X    0.000000  -0.000000   0.000000   0.007370   0.000000
    8  CU 1  Y    0.000000  -0.000000   0.000000   0.000000   0.009145
    9  CU 1  Z    0.000000  -0.000000   0.007370   0.000000   0.000000
   10  CU 1  S   -0.001377  -0.003553   0.000000   0.000000   0.000000
   11  CU 1  X    0.000000  -0.000000   0.000000  -0.002933   0.000000
   12  CU 1  Y    0.000000  -0.000000   0.000000   0.000000  -0.001358
   13  CU 1  Z    0.000000  -0.000000  -0.002933   0.000000   0.000000
   14  CU 1  S   -0.000491  -0.001638   0.000000   0.000000   0.000000
   15  CU 1  X    0.000000  -0.000000   0.000000   0.000992   0.000000
   16  CU 1  Y    0.000000  -0.000000   0.000000   0.000000   0.000649
   17  CU 1  Z    0.000000  -0.000000   0.000992   0.000000   0.000000
   18  CU 1 XX   -0.000015   0.000060   0.000000   0.000000   0.000000
   19  CU 1 YY    0.000030  -0.000119   0.000000   0.000000   0.000000
   20  CU 1 ZZ   -0.000015   0.000060   0.000000   0.000000   0.000000
   21  CU 1 XY    0.000000  -0.000000  -0.000001   0.000000   0.000000
   22  CU 1 XZ    0.000000  -0.000000   0.000000   0.000000   0.000002
   23  CU 1 YZ    0.000000  -0.000000   0.000000  -0.000001   0.000000
   24  CU 1 XX    0.000051   0.000295   0.000000   0.000000   0.000000
   25  CU 1 YY   -0.000101  -0.000591   0.000000   0.000000   0.000000
   26  CU 1 ZZ    0.000051   0.000295   0.000000   0.000000   0.000000
   27  CU 1 XY    0.000000  -0.000000   0.000005   0.000000   0.000000
   28  CU 1 XZ    0.000000  -0.000000   0.000000   0.000000  -0.000009
   29  CU 1 YZ    0.000000  -0.000000   0.000000   0.000005   0.000000
   30  N  2  S    0.000012   0.000030  -0.000028   0.000028  -0.000000
   31  N  2  S    0.000116   0.000261  -0.000212   0.000212  -0.000003
   32  N  2  X   -0.000012  -0.000030  -0.000009  -0.000045   0.000006
   33  N  2  Y    0.000003   0.000002  -0.000002   0.000002  -0.000038
   34  N  2  Z    0.000012   0.000030  -0.000045  -0.000009  -0.000006
   35  N  2  S   -0.000414  -0.000994   0.001050  -0.001050   0.000039
   36  N  2  X   -0.000073  -0.000171   0.000556  -0.000046  -0.000023
   37  N  2  Y   -0.000012  -0.000012   0.000015  -0.000015   0.000292
   38  N  2  Z    0.000073   0.000171  -0.000046   0.000556   0.000023
   39  N  3  S    0.000012   0.000030   0.000028  -0.000028  -0.000000
   40  N  3  S    0.000116   0.000261   0.000212  -0.000212  -0.000003
   41  N  3  X    0.000012   0.000030  -0.000009  -0.000045  -0.000006
   42  N  3  Y    0.000003   0.000002   0.000002  -0.000002  -0.000038
   43  N  3  Z   -0.000012  -0.000030  -0.000045  -0.000009   0.000006
   44  N  3  S   -0.000414  -0.000994  -0.001050   0.001050   0.000039
   45  N  3  X    0.000073   0.000171   0.000556  -0.000046   0.000023
   46  N  3  Y   -0.000012  -0.000012  -0.000015   0.000015   0.000292
   47  N  3  Z   -0.000073  -0.000171  -0.000046   0.000556  -0.000023
   48  N  4  S    0.000012   0.000030   0.000028   0.000028   0.000000
   49  N  4  S    0.000116   0.000261   0.000212   0.000212   0.000003
   50  N  4  X   -0.000012  -0.000030   0.000009  -0.000045  -0.000006
   51  N  4  Y   -0.000003  -0.000002  -0.000002  -0.000002  -0.000038
   52  N  4  Z   -0.000012  -0.000030  -0.000045   0.000009  -0.000006
   53  N  4  S   -0.000414  -0.000994  -0.001050  -0.001050  -0.000039
   54  N  4  X   -0.000073  -0.000171  -0.000556  -0.000046   0.000023
   55  N  4  Y    0.000012   0.000012   0.000015   0.000015   0.000292
   56  N  4  Z   -0.000073  -0.000171  -0.000046  -0.000556   0.000023
   57  N  5  S    0.000012   0.000030  -0.000028  -0.000028   0.000000
   58  N  5  S    0.000116   0.000261  -0.000212  -0.000212   0.000003
   59  N  5  X    0.000012   0.000030   0.000009  -0.000045   0.000006
   60  N  5  Y   -0.000003  -0.000002   0.000002   0.000002  -0.000038
   61  N  5  Z    0.000012   0.000030  -0.000045   0.000009   0.000006
   62  N  5  S   -0.000414  -0.000994   0.001050   0.001050  -0.000039
   63  N  5  X    0.000073   0.000171  -0.000556  -0.000046  -0.000023
   64  N  5  Y    0.000012   0.000012  -0.000015  -0.000015   0.000292
   65  N  5  Z    0.000073   0.000171  -0.000046  -0.000556  -0.000023
   66  H  6  S    0.000038   0.000075  -0.000060   0.000060   0.000036
   67  H  6  S    0.000047   0.000189  -0.000096   0.000096   0.000195
   68  H  7  S    0.000038   0.000075   0.000060  -0.000060   0.000036
   69  H  7  S    0.000047   0.000189   0.000096  -0.000096   0.000195
   70  H  8  S    0.000038   0.000075   0.000060   0.000060  -0.000036
   71  H  8  S    0.000047   0.000189   0.000096   0.000096  -0.000195
   72  H  9  S    0.000038   0.000075  -0.000060  -0.000060  -0.000036
   73  H  9  S    0.000047   0.000189  -0.000096  -0.000096  -0.000195
   74  H 10  S    0.000032   0.000063  -0.000006   0.000082  -0.000015
   75  H 10  S    0.000080   0.000238   0.000041   0.000365  -0.000137
   76  H 11  S    0.000032   0.000063   0.000006  -0.000082  -0.000015
   77  H 11  S    0.000080   0.000238  -0.000041  -0.000365  -0.000137
   78  H 12  S    0.000032   0.000063   0.000006   0.000082   0.000015
   79  H 12  S    0.000080   0.000238  -0.000041   0.000365   0.000137
   80  H 13  S    0.000032   0.000063  -0.000006  -0.000082   0.000015
   81  H 13  S    0.000080   0.000238   0.000041  -0.000365   0.000137
   82  H 14  S    0.000032   0.000063  -0.000082   0.000006  -0.000015
   83  H 14  S    0.000080   0.000238  -0.000365  -0.000041  -0.000137
   84  H 15  S    0.000032   0.000063   0.000082  -0.000006  -0.000015
   85  H 15  S    0.000080   0.000238   0.000365   0.000041  -0.000137
   86  H 16  S    0.000032   0.000063   0.000082   0.000006   0.000015
   87  H 16  S    0.000080   0.000238   0.000365  -0.000041   0.000137
   88  H 17  S    0.000032   0.000063  -0.000082  -0.000006   0.000015
   89  H 17  S    0.000080   0.000238  -0.000365   0.000041   0.000137

                      6          7          8          9         10
                  -15.9181   -15.9182   -15.9182   -15.9182    -5.4633
                     A          B1         B3         B2         A   
    1  CU 1  S   -0.000002  -0.000000  -0.000000  -0.000000  -0.115186
    2  CU 1  S   -0.000110  -0.000000  -0.000000  -0.000000  -0.451924
    3  CU 1  X    0.000000  -0.000000  -0.000071  -0.000000  -0.000000
    4  CU 1  Y    0.000000  -0.000000  -0.000000   0.000001  -0.000000
    5  CU 1  Z    0.000000   0.000071  -0.000000  -0.000000  -0.000000
    6  CU 1  S   -0.000195  -0.000000  -0.000000  -0.000000   1.084837
    7  CU 1  X    0.000000  -0.000000  -0.000203  -0.000000  -0.000000
    8  CU 1  Y    0.000000  -0.000000  -0.000000  -0.000002  -0.000000
    9  CU 1  Z    0.000000   0.000203  -0.000000  -0.000000  -0.000000
   10  CU 1  S   -0.002333  -0.000000  -0.000000  -0.000000  -0.002435
   11  CU 1  X    0.000000  -0.000000  -0.003222  -0.000000  -0.000000
   12  CU 1  Y    0.000000  -0.000000  -0.000000   0.000018  -0.000000
   13  CU 1  Z    0.000000   0.003222  -0.000000  -0.000000  -0.000000
   14  CU 1  S   -0.001391  -0.000000  -0.000000  -0.000000  -0.003889
   15  CU 1  X    0.000000  -0.000000   0.002158  -0.000000  -0.000000
   16  CU 1  Y    0.000000  -0.000000  -0.000000   0.000072  -0.000000
   17  CU 1  Z    0.000000  -0.002158  -0.000000  -0.000000  -0.000000
   18  CU 1 XX   -0.000024  -0.000000  -0.000000  -0.000000   0.001402
   19  CU 1 YY    0.000049  -0.000000  -0.000000  -0.000000  -0.002805
   20  CU 1 ZZ   -0.000024  -0.000000  -0.000000  -0.000000   0.001402
   21  CU 1 XY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   22  CU 1 XZ    0.000000  -0.000000  -0.000000   0.000044  -0.000000
   23  CU 1 YZ    0.000000  -0.000000   0.000000  -0.000000  -0.000000
   24  CU 1 XX    0.000146  -0.000000  -0.000000  -0.000000   0.002814
   25  CU 1 YY   -0.000292  -0.000000  -0.000000  -0.000000  -0.005628
   26  CU 1 ZZ    0.000146  -0.000000  -0.000000  -0.000000   0.002814
   27  CU 1 XY    0.000000   0.000002  -0.000000  -0.000000  -0.000000
   28  CU 1 XZ    0.000000  -0.000000  -0.000000  -0.000491  -0.000000
   29  CU 1 YZ    0.000000  -0.000000  -0.000002  -0.000000  -0.000000
   30  N  2  S    0.498010   0.498026   0.498026   0.498000   0.000169
   31  N  2  S    0.011833   0.012129   0.012129   0.011878  -0.000299
   32  N  2  X   -0.000484  -0.000440  -0.000409  -0.000414  -0.000389
   33  N  2  Y   -0.000022  -0.000017  -0.000017  -0.000000  -0.000015
   34  N  2  Z    0.000484   0.000409   0.000440   0.000414   0.000389
   35  N  2  S   -0.006017  -0.007056  -0.007056  -0.005821  -0.000707
   36  N  2  X    0.000495   0.000147   0.000357   0.000482   0.000070
   37  N  2  Y    0.000062   0.000037   0.000037  -0.000039   0.000001
   38  N  2  Z   -0.000495  -0.000357  -0.000147  -0.000482  -0.000070
   39  N  3  S    0.498010  -0.498026  -0.498026   0.498000   0.000169
   40  N  3  S    0.011833  -0.012129  -0.012129   0.011878  -0.000299
   41  N  3  X    0.000484  -0.000440  -0.000409   0.000414   0.000389
   42  N  3  Y   -0.000022   0.000017   0.000017  -0.000000  -0.000015
   43  N  3  Z   -0.000484   0.000409   0.000440  -0.000414  -0.000389
   44  N  3  S   -0.006017   0.007056   0.007056  -0.005821  -0.000707
   45  N  3  X   -0.000495   0.000147   0.000357  -0.000482  -0.000070
   46  N  3  Y    0.000062  -0.000037  -0.000037  -0.000039   0.000001
   47  N  3  Z    0.000495  -0.000357  -0.000147   0.000482   0.000070
   48  N  4  S    0.498010  -0.498026   0.498026  -0.498000   0.000169
   49  N  4  S    0.011833  -0.012129   0.012129  -0.011878  -0.000299
   50  N  4  X   -0.000484   0.000440  -0.000409   0.000414  -0.000389
   51  N  4  Y    0.000022  -0.000017   0.000017  -0.000000   0.000015
   52  N  4  Z   -0.000484   0.000409  -0.000440   0.000414  -0.000389
   53  N  4  S   -0.006017   0.007056  -0.007056   0.005821  -0.000707
   54  N  4  X    0.000495  -0.000147   0.000357  -0.000482   0.000070
   55  N  4  Y   -0.000062   0.000037  -0.000037  -0.000039  -0.000001
   56  N  4  Z    0.000495  -0.000357   0.000147  -0.000482   0.000070
   57  N  5  S    0.498010   0.498026  -0.498026  -0.498000   0.000169
   58  N  5  S    0.011833   0.012129  -0.012129  -0.011878  -0.000299
   59  N  5  X    0.000484   0.000440  -0.000409  -0.000414   0.000389
   60  N  5  Y    0.000022   0.000017  -0.000017  -0.000000   0.000015
   61  N  5  Z    0.000484   0.000409  -0.000440  -0.000414   0.000389
   62  N  5  S   -0.006017  -0.007056   0.007056   0.005821  -0.000707
   63  N  5  X   -0.000495  -0.000147   0.000357   0.000482  -0.000070
   64  N  5  Y   -0.000062  -0.000037   0.000037  -0.000039  -0.000001
   65  N  5  Z   -0.000495  -0.000357   0.000147   0.000482  -0.000070
   66  H  6  S    0.000067   0.000062   0.000062  -0.000002   0.000026
   67  H  6  S    0.001269   0.001576   0.001576   0.001234   0.000474
   68  H  7  S    0.000067  -0.000062  -0.000062  -0.000002   0.000026
   69  H  7  S    0.001269  -0.001576  -0.001576   0.001234   0.000474
   70  H  8  S    0.000067  -0.000062   0.000062   0.000002   0.000026
   71  H  8  S    0.001269  -0.001576   0.001576  -0.001234   0.000474
   72  H  9  S    0.000067   0.000062  -0.000062   0.000002   0.000026
   73  H  9  S    0.001269   0.001576  -0.001576  -0.001234   0.000474
   74  H 10  S    0.000022   0.000080   0.000028   0.000054   0.000023
   75  H 10  S    0.001284   0.001327   0.001771   0.001159   0.000491
   76  H 11  S    0.000022  -0.000080  -0.000028   0.000054   0.000023
   77  H 11  S    0.001284  -0.001327  -0.001771   0.001159   0.000491
   78  H 12  S    0.000022  -0.000080   0.000028  -0.000054   0.000023
   79  H 12  S    0.001284  -0.001327   0.001771  -0.001159   0.000491
   80  H 13  S    0.000022   0.000080  -0.000028  -0.000054   0.000023
   81  H 13  S    0.001284   0.001327  -0.001771  -0.001159   0.000491
   82  H 14  S    0.000022   0.000028   0.000080   0.000054   0.000023
   83  H 14  S    0.001284   0.001771   0.001327   0.001159   0.000491
   84  H 15  S    0.000022  -0.000028  -0.000080   0.000054   0.000023
   85  H 15  S    0.001284  -0.001771  -0.001327   0.001159   0.000491
   86  H 16  S    0.000022  -0.000028   0.000080  -0.000054   0.000023
   87  H 16  S    0.001284  -0.001771   0.001327  -0.001159   0.000491
   88  H 17  S    0.000022   0.000028  -0.000080  -0.000054   0.000023
   89  H 17  S    0.001284   0.001771  -0.001327  -0.001159   0.000491

                     11         12         13         14         15
                   -3.7020    -3.7020    -3.8316    -1.5366    -1.5237
                     B3         B1         B2         A          B1  
    1  CU 1  S    0.000000  -0.000000   0.000000  -0.003857   0.000000
    2  CU 1  S    0.000000  -0.000000   0.000000  -0.013392   0.000000
    3  CU 1  X   -0.377688  -0.000000   0.000000   0.000000   0.000000
    4  CU 1  Y    0.000000  -0.000000  -0.378903   0.000000   0.000000
    5  CU 1  Z    0.000000  -0.377688   0.000000   0.000000   0.012234
    6  CU 1  S    0.000000  -0.000000   0.000000   0.046180   0.000000
    7  CU 1  X    1.065794  -0.000000   0.000000   0.000000   0.000000
    8  CU 1  Y    0.000000  -0.000000   1.065798   0.000000   0.000000
    9  CU 1  Z    0.000000   1.065794   0.000000   0.000000  -0.037526
   10  CU 1  S    0.000000  -0.000000   0.000000  -0.020182   0.000000
   11  CU 1  X   -0.005228  -0.000000   0.000000   0.000000   0.000000
   12  CU 1  Y    0.000000  -0.000000   0.005019   0.000000   0.000000
   13  CU 1  Z    0.000000  -0.005228   0.000000   0.000000   0.006686
   14  CU 1  S    0.000000  -0.000000   0.000000   0.012242   0.000000
   15  CU 1  X    0.002528  -0.000000   0.000000   0.000000   0.000000
   16  CU 1  Y    0.000000  -0.000000  -0.001058   0.000000   0.000000
   17  CU 1  Z    0.000000   0.002528   0.000000   0.000000   0.028497
   18  CU 1 XX    0.000000  -0.000000   0.000000   0.011647   0.000000
   19  CU 1 YY    0.000000  -0.000000   0.000000  -0.023294   0.000000
   20  CU 1 ZZ    0.000000  -0.000000   0.000000   0.011647   0.000000
   21  CU 1 XY    0.000000  -0.000033   0.000000   0.000000   0.000126
   22  CU 1 XZ    0.000000  -0.000000  -0.000006   0.000000   0.000000
   23  CU 1 YZ   -0.000033  -0.000000   0.000000   0.000000   0.000000
   24  CU 1 XX    0.000000  -0.000000   0.000000   0.008745   0.000000
   25  CU 1 YY    0.000000  -0.000000   0.000000  -0.017489   0.000000
   26  CU 1 ZZ    0.000000  -0.000000   0.000000   0.008745   0.000000
   27  CU 1 XY    0.000000   0.000022   0.000000   0.000000  -0.000005
   28  CU 1 XZ    0.000000  -0.000000   0.000028   0.000000   0.000000
   29  CU 1 YZ    0.000022  -0.000000   0.000000   0.000000   0.000000
   30  N  2  S    0.000898  -0.000898   0.000001  -0.100838  -0.101871
   31  N  2  S   -0.001281   0.001281  -0.000001   0.206639   0.207041
   32  N  2  X   -0.001791   0.001818  -0.000002  -0.023536  -0.025183
   33  N  2  Y    0.000002  -0.000002   0.000210   0.000033  -0.000353
   34  N  2  Z    0.001818  -0.001791   0.000002   0.023536   0.031581
   35  N  2  S   -0.004150   0.004150  -0.000011   0.242752   0.253669
   36  N  2  X   -0.000433   0.002455   0.000004  -0.009783  -0.013038
   37  N  2  Y   -0.000019   0.000019   0.000105  -0.002502  -0.001409
   38  N  2  Z    0.002455  -0.000433  -0.000004   0.009783   0.014448
   39  N  3  S   -0.000898   0.000898   0.000001  -0.100838   0.101871
   40  N  3  S    0.001281  -0.001281  -0.000001   0.206639  -0.207041
   41  N  3  X   -0.001791   0.001818   0.000002   0.023536  -0.025183
   42  N  3  Y   -0.000002   0.000002   0.000210   0.000033   0.000353
   43  N  3  Z    0.001818  -0.001791  -0.000002  -0.023536   0.031581
   44  N  3  S    0.004150  -0.004150  -0.000011   0.242752  -0.253669
   45  N  3  X   -0.000433   0.002455  -0.000004   0.009783  -0.013038
   46  N  3  Y    0.000019  -0.000019   0.000105  -0.002502   0.001409
   47  N  3  Z    0.002455  -0.000433   0.000004  -0.009783   0.014448
   48  N  4  S    0.000898   0.000898  -0.000001  -0.100838   0.101871
   49  N  4  S   -0.001281  -0.001281   0.000001   0.206639  -0.207041
   50  N  4  X   -0.001791  -0.001818   0.000002  -0.023536   0.025183
   51  N  4  Y   -0.000002  -0.000002   0.000210  -0.000033  -0.000353
   52  N  4  Z   -0.001818  -0.001791   0.000002  -0.023536   0.031581
   53  N  4  S   -0.004150  -0.004150   0.000011   0.242752  -0.253669
   54  N  4  X   -0.000433  -0.002455  -0.000004  -0.009783   0.013038
   55  N  4  Y    0.000019   0.000019   0.000105   0.002502  -0.001409
   56  N  4  Z   -0.002455  -0.000433  -0.000004  -0.009783   0.014448
   57  N  5  S   -0.000898  -0.000898  -0.000001  -0.100838  -0.101871
   58  N  5  S    0.001281   0.001281   0.000001   0.206639   0.207041
   59  N  5  X   -0.001791  -0.001818  -0.000002   0.023536   0.025183
   60  N  5  Y    0.000002   0.000002   0.000210  -0.000033   0.000353
   61  N  5  Z   -0.001818  -0.001791  -0.000002   0.023536   0.031581
   62  N  5  S    0.004150   0.004150   0.000011   0.242752   0.253669
   63  N  5  X   -0.000433  -0.002455   0.000004   0.009783   0.013038
   64  N  5  Y   -0.000019  -0.000019   0.000105   0.002502   0.001409
   65  N  5  Z   -0.002455  -0.000433   0.000004   0.009783   0.014448
   66  H  6  S    0.000227  -0.000227   0.000084   0.063256   0.065812
   67  H  6  S    0.000400  -0.000400   0.000013  -0.006849  -0.012184
   68  H  7  S   -0.000227   0.000227   0.000084   0.063256  -0.065812
   69  H  7  S   -0.000400   0.000400   0.000013  -0.006849   0.012184
   70  H  8  S    0.000227   0.000227  -0.000084   0.063256  -0.065812
   71  H  8  S    0.000400   0.000400  -0.000013  -0.006849   0.012184
   72  H  9  S   -0.000227  -0.000227  -0.000084   0.063256   0.065812
   73  H  9  S   -0.000400  -0.000400  -0.000013  -0.006849  -0.012184
   74  H 10  S    0.000367  -0.000003  -0.000044   0.064287   0.063574
   75  H 10  S    0.001332   0.000215   0.000002  -0.004221  -0.009441
   76  H 11  S   -0.000367   0.000003  -0.000044   0.064287  -0.063574
   77  H 11  S   -0.001332  -0.000215   0.000002  -0.004221   0.009441
   78  H 12  S    0.000367   0.000003   0.000044   0.064287  -0.063574
   79  H 12  S    0.001332  -0.000215  -0.000002  -0.004221   0.009441
   80  H 13  S   -0.000367  -0.000003   0.000044   0.064287   0.063574
   81  H 13  S   -0.001332   0.000215  -0.000002  -0.004221  -0.009441
   82  H 14  S    0.000003  -0.000367  -0.000044   0.064287   0.068031
   83  H 14  S   -0.000215  -0.001332   0.000002  -0.004221  -0.011885
   84  H 15  S   -0.000003   0.000367  -0.000044   0.064287  -0.068031
   85  H 15  S    0.000215   0.001332   0.000002  -0.004221   0.011885
   86  H 16  S    0.000003   0.000367   0.000044   0.064287  -0.068031
   87  H 16  S   -0.000215   0.001332  -0.000002  -0.004221   0.011885
   88  H 17  S   -0.000003  -0.000367   0.000044   0.064287   0.068031
   89  H 17  S    0.000215  -0.001332  -0.000002  -0.004221  -0.011885

                     16         17         18         19         20
                   -1.5237    -1.5147    -1.0587    -1.0011    -0.9972
                     B3         B2         A          B2         B3  
    1  CU 1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    2  CU 1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    3  CU 1  X   -0.012234  -0.000000  -0.000000  -0.000000   0.009696
    4  CU 1  Y    0.000000  -0.000064  -0.000000   0.008211  -0.000000
    5  CU 1  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    6  CU 1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    7  CU 1  X    0.037526  -0.000000  -0.000000  -0.000000  -0.029744
    8  CU 1  Y    0.000000   0.000094  -0.000000  -0.024851  -0.000000
    9  CU 1  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   10  CU 1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   11  CU 1  X   -0.006686  -0.000000  -0.000000  -0.000000   0.010544
   12  CU 1  Y    0.000000  -0.000828  -0.000000   0.009652  -0.000000
   13  CU 1  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   14  CU 1  S    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   15  CU 1  X   -0.028497  -0.000000  -0.000000  -0.000000   0.000997
   16  CU 1  Y    0.000000  -0.000116  -0.000000   0.013953  -0.000000
   17  CU 1  Z    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   18  CU 1 XX    0.000000  -0.000000  -0.454304  -0.000000  -0.000000
   19  CU 1 YY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   20  CU 1 ZZ    0.000000  -0.000000   0.454304  -0.000000  -0.000000
   21  CU 1 XY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   22  CU 1 XZ    0.000000  -0.019443  -0.000000   0.000909  -0.000000
   23  CU 1 YZ   -0.000126  -0.000000  -0.000000  -0.000000   0.040984
   24  CU 1 XX    0.000000  -0.000000  -0.260518  -0.000000  -0.000000
   25  CU 1 YY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   26  CU 1 ZZ    0.000000  -0.000000   0.260518  -0.000000  -0.000000
   27  CU 1 XY    0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   28  CU 1 XZ    0.000000  -0.017516  -0.000000   0.000066  -0.000000
   29  CU 1 YZ    0.000005  -0.000000  -0.000000  -0.000000   0.024163
   30  N  2  S   -0.101871  -0.102514  -0.000000  -0.000351  -0.002098
   31  N  2  S    0.207041   0.209393  -0.000000   0.001348   0.004809
   32  N  2  X   -0.031581  -0.031103   0.112576  -0.001215   0.139892
   33  N  2  Y   -0.000353  -0.000916  -0.000000   0.241654   0.005976
   34  N  2  Z    0.025183   0.031103   0.112576   0.001215   0.199511
   35  N  2  S    0.253669   0.253953  -0.000000   0.002029   0.007083
   36  N  2  X   -0.014448  -0.013469   0.091970  -0.003084   0.085193
   37  N  2  Y   -0.001409   0.000848  -0.000000   0.158861   0.008214
   38  N  2  Z    0.013038   0.013469   0.091970   0.003084   0.133986
   39  N  3  S    0.101871  -0.102514  -0.000000  -0.000351   0.002098
   40  N  3  S   -0.207041   0.209393  -0.000000   0.001348  -0.004809
   41  N  3  X   -0.031581   0.031103  -0.112576   0.001215   0.139892
   42  N  3  Y    0.000353  -0.000916  -0.000000   0.241654  -0.005976
   43  N  3  Z    0.025183  -0.031103  -0.112576  -0.001215   0.199511
   44  N  3  S   -0.253669   0.253953  -0.000000   0.002029  -0.007083
   45  N  3  X   -0.014448   0.013469  -0.091970   0.003084   0.085193
   46  N  3  Y    0.001409   0.000848  -0.000000   0.158861  -0.008214
   47  N  3  Z    0.013038  -0.013469  -0.091970  -0.003084   0.133986
   48  N  4  S   -0.101871   0.102514  -0.000000   0.000351  -0.002098
   49  N  4  S    0.207041  -0.209393  -0.000000  -0.001348   0.004809
   50  N  4  X   -0.031581   0.031103   0.112576   0.001215   0.139892
   51  N  4  Y    0.000353  -0.000916  -0.000000   0.241654  -0.005976
   52  N  4  Z   -0.025183   0.031103  -0.112576   0.001215  -0.199511
   53  N  4  S    0.253669  -0.253953  -0.000000  -0.002029   0.007083
   54  N  4  X   -0.014448   0.013469   0.091970   0.003084   0.085193
   55  N  4  Y    0.001409   0.000848  -0.000000   0.158861  -0.008214
   56  N  4  Z   -0.013038   0.013469  -0.091970   0.003084  -0.133986
   57  N  5  S    0.101871   0.102514  -0.000000   0.000351   0.002098
   58  N  5  S   -0.207041  -0.209393  -0.000000  -0.001348  -0.004809
   59  N  5  X   -0.031581  -0.031103  -0.112576  -0.001215   0.139892
   60  N  5  Y   -0.000353  -0.000916  -0.000000   0.241654   0.005976
   61  N  5  Z   -0.025183  -0.031103   0.112576  -0.001215  -0.199511
   62  N  5  S   -0.253669  -0.253953  -0.000000  -0.002029  -0.007083
   63  N  5  X   -0.014448  -0.013469  -0.091970  -0.003084   0.085193
   64  N  5  Y   -0.001409   0.000848  -0.000000   0.158861   0.008214
   65  N  5  Z   -0.013038  -0.013469   0.091970  -0.003084  -0.133986
   66  H  6  S    0.065812   0.067235  -0.000000  -0.135845   0.007419
   67  H  6  S   -0.012184  -0.004933  -0.000000  -0.049457  -0.000289
   68  H  7  S   -0.065812   0.067235  -0.000000  -0.135845  -0.007419
   69  H  7  S    0.012184  -0.004933  -0.000000  -0.049457   0.000289
   70  H  8  S    0.065812  -0.067235  -0.000000   0.135845   0.007419
   71  H  8  S   -0.012184   0.004933  -0.000000   0.049457  -0.000289
   72  H  9  S   -0.065812  -0.067235  -0.000000   0.135845  -0.007419
   73  H  9  S    0.012184   0.004933  -0.000000   0.049457   0.000289
   74  H 10  S    0.068031   0.066025  -0.071515   0.069577  -0.109138
   75  H 10  S   -0.011885  -0.006101  -0.015385   0.022302  -0.046884
   76  H 11  S   -0.068031   0.066025  -0.071515   0.069577   0.109138
   77  H 11  S    0.011885  -0.006101  -0.015385   0.022302   0.046884
   78  H 12  S    0.068031  -0.066025  -0.071515  -0.069577  -0.109138
   79  H 12  S   -0.011885   0.006101  -0.015385  -0.022302  -0.046884
   80  H 13  S   -0.068031  -0.066025  -0.071515  -0.069577   0.109138
   81  H 13  S    0.011885   0.006101  -0.015385  -0.022302   0.046884
   82  H 14  S    0.063574   0.066025   0.071515   0.069577   0.126579
   83  H 14  S   -0.009441  -0.006101   0.015385   0.022302   0.045195
   84  H 15  S   -0.063574   0.066025   0.071515   0.069577  -0.126579
   85  H 15  S    0.009441  -0.006101   0.015385   0.022302  -0.045195
   86  H 16  S    0.063574  -0.066025   0.071515  -0.069577   0.126579
   87  H 16  S   -0.009441   0.006101   0.015385  -0.022302   0.045195
   88  H 17  S   -0.063574  -0.066025   0.071515  -0.069577  -0.126579
   89  H 17  S    0.009441   0.006101   0.015385  -0.022302  -0.045195

                     21         22         23         24         25
                   -0.9972    -1.0117    -1.0117    -0.9852    -0.9662
                     B1         B3         B1         A          B2  
    1  CU 1  S   -0.000000  -0.000000  -0.000000  -0.001478  -0.000000
    2  CU 1  S   -0.000000  -0.000000  -0.000000  -0.004878  -0.000000
    3  CU 1  X   -0.000000  -0.000286  -0.000000   0.000000  -0.000000
    4  CU 1  Y   -0.000000  -0.000000  -0.000000   0.000000  -0.000000
    5  CU 1  Z    0.009696  -0.000000  -0.000286   0.000000  -0.000000
    6  CU 1  S   -0.000000  -0.000000  -0.000000   0.018389  -0.000000
    7  CU 1  X   -0.000000   0.001452  -0.000000   0.000000  -0.000000
    8  CU 1  Y   -0.000000  -0.000000  -0.000000   0.000000  -0.000000
    9  CU 1  Z   -0.029744  -0.000000   0.001452   0.000000  -0.000000
   10  CU 1  S   -0.000000  -0.000000  -0.000000  -0.006837  -0.000000
   11  CU 1  X   -0.000000   0.004107  -0.000000   0.000000  -0.000000
   12  CU 1  Y   -0.000000  -0.000000  -0.000000   0.000000  -0.000000
   13  CU 1  Z    0.010544  -0.000000   0.004107   0.000000  -0.000000
   14  CU 1  S   -0.000000  -0.000000  -0.000000  -0.034401  -0.000000
   15  CU 1  X   -0.000000   0.001785  -0.000000   0.000000  -0.000000
   16  CU 1  Y   -0.000000  -0.000000  -0.000000   0.000000  -0.000000
   17  CU 1  Z    0.000997  -0.000000   0.001785   0.000000  -0.000000
   18  CU 1 XX   -0.000000  -0.000000  -0.000000   0.069775  -0.000000
   19  CU 1 YY   -0.000000  -0.000000  -0.000000  -0.139549  -0.000000
   20  CU 1 ZZ   -0.000000  -0.000000  -0.000000   0.069775  -0.000000
   21  CU 1 XY    0.040984  -0.000000   0.409320   0.000000  -0.000000
   22  CU 1 XZ   -0.000000  -0.000000  -0.000000   0.000000  -0.000000
   23  CU 1 YZ   -0.000000   0.409320  -0.000000   0.000000  -0.000000
   24  CU 1 XX   -0.000000  -0.000000  -0.000000   0.041653  -0.000000
   25  CU 1 YY   -0.000000  -0.000000  -0.000000  -0.083306  -0.000000
   26  CU 1 ZZ   -0.000000  -0.000000  -0.000000   0.041653  -0.000000
   27  CU 1 XY    0.024163  -0.000000   0.240827   0.000000  -0.000000
   28  CU 1 XZ   -0.000000  -0.000000  -0.000000   0.000000  -0.000000
   29  CU 1 YZ   -0.000000   0.240827  -0.000000   0.000000  -0.000000
   30  N  2  S    0.002098  -0.000036   0.000036  -0.001557  -0.000000
   31  N  2  S   -0.004809   0.000065  -0.000065   0.001548  -0.000000
   32  N  2  X    0.199511  -0.007049  -0.009714   0.029677   0.178671
   33  N  2  Y   -0.005976   0.197159  -0.197159   0.239119  -0.000000
   34  N  2  Z    0.139892  -0.009714  -0.007049  -0.029677   0.178671
   35  N  2  S   -0.007083   0.000387  -0.000387   0.009284  -0.000000
   36  N  2  X    0.133986  -0.008036  -0.011633   0.029880   0.117533
   37  N  2  Y   -0.008214   0.147107  -0.147107   0.153707  -0.000000
   38  N  2  Z    0.085193  -0.011633  -0.008036  -0.029880   0.117533
   39  N  3  S   -0.002098   0.000036  -0.000036  -0.001557  -0.000000
   40  N  3  S    0.004809  -0.000065   0.000065   0.001548  -0.000000
   41  N  3  X    0.199511  -0.007049  -0.009714  -0.029677  -0.178671
   42  N  3  Y    0.005976  -0.197159   0.197159   0.239119  -0.000000
   43  N  3  Z    0.139892  -0.009714  -0.007049   0.029677  -0.178671
   44  N  3  S    0.007083  -0.000387   0.000387   0.009284  -0.000000
   45  N  3  X    0.133986  -0.008036  -0.011633  -0.029880  -0.117533
   46  N  3  Y    0.008214  -0.147107   0.147107   0.153707  -0.000000
   47  N  3  Z    0.085193  -0.011633  -0.008036   0.029880  -0.117533
   48  N  4  S   -0.002098  -0.000036  -0.000036  -0.001557  -0.000000
   49  N  4  S    0.004809   0.000065   0.000065   0.001548  -0.000000
   50  N  4  X   -0.199511  -0.007049   0.009714   0.029677  -0.178671
   51  N  4  Y   -0.005976  -0.197159  -0.197159  -0.239119  -0.000000
   52  N  4  Z    0.139892   0.009714  -0.007049   0.029677   0.178671
   53  N  4  S    0.007083   0.000387   0.000387   0.009284  -0.000000
   54  N  4  X   -0.133986  -0.008036   0.011633   0.029880  -0.117533
   55  N  4  Y   -0.008214  -0.147107  -0.147107  -0.153707  -0.000000
   56  N  4  Z    0.085193   0.011633  -0.008036   0.029880   0.117533
   57  N  5  S    0.002098   0.000036   0.000036  -0.001557  -0.000000
   58  N  5  S   -0.004809  -0.000065  -0.000065   0.001548  -0.000000
   59  N  5  X   -0.199511  -0.007049   0.009714  -0.029677   0.178671
   60  N  5  Y    0.005976   0.197159   0.197159  -0.239119  -0.000000
   61  N  5  Z    0.139892   0.009714  -0.007049  -0.029677  -0.178671
   62  N  5  S   -0.007083  -0.000387  -0.000387   0.009284  -0.000000
   63  N  5  X   -0.133986  -0.008036   0.011633  -0.029880   0.117533
   64  N  5  Y    0.008214   0.147107   0.147107  -0.153707  -0.000000
   65  N  5  Z    0.085193   0.011633  -0.008036  -0.029880  -0.117533
   66  H  6  S   -0.007419  -0.107435   0.107435  -0.144956  -0.000000
   67  H  6  S    0.000289  -0.033447   0.033447  -0.049285  -0.000000
   68  H  7  S    0.007419   0.107435  -0.107435  -0.144956  -0.000000
   69  H  7  S   -0.000289   0.033447  -0.033447  -0.049285  -0.000000
   70  H  8  S    0.007419  -0.107435  -0.107435  -0.144956  -0.000000
   71  H  8  S   -0.000289  -0.033447  -0.033447  -0.049285  -0.000000
   72  H  9  S   -0.007419   0.107435   0.107435  -0.144956  -0.000000
   73  H  9  S    0.000289   0.033447   0.033447  -0.049285  -0.000000
   74  H 10  S   -0.126579   0.058125  -0.048665   0.060286  -0.124927
   75  H 10  S   -0.045195   0.016649  -0.018630   0.030951  -0.050706
   76  H 11  S    0.126579  -0.058125   0.048665   0.060286  -0.124927
   77  H 11  S    0.045195  -0.016649   0.018630   0.030951  -0.050706
   78  H 12  S    0.126579   0.058125   0.048665   0.060286   0.124927
   79  H 12  S    0.045195   0.016649   0.018630   0.030951   0.050706
   80  H 13  S   -0.126579  -0.058125  -0.048665   0.060286   0.124927
   81  H 13  S   -0.045195  -0.016649  -0.018630   0.030951   0.050706
   82  H 14  S    0.109138   0.048665  -0.058125   0.060286   0.124927
   83  H 14  S    0.046884   0.018630  -0.016649   0.030951   0.050706
   84  H 15  S   -0.109138  -0.048665   0.058125   0.060286   0.124927
   85  H 15  S   -0.046884  -0.018630   0.016649   0.030951   0.050706
   86  H 16  S   -0.109138   0.048665   0.058125   0.060286  -0.124927
   87  H 16  S   -0.046884   0.018630   0.016649   0.030951  -0.050706
   88  H 17  S    0.109138  -0.048665  -0.058125   0.060286  -0.124927
   89  H 17  S    0.046884  -0.018630  -0.016649   0.030951  -0.050706

                     26         27         28         29         30
                   -0.9792    -0.8158    -0.8471    -0.8471    -0.9497
                     A          B2         B3         B1         B3  
    1  CU 1  S    0.005970   0.000000  -0.000000  -0.000000   0.000000
    2  CU 1  S    0.019541   0.000000  -0.000000  -0.000000   0.000000
    3  CU 1  X    0.000000   0.000000  -0.039743  -0.000000  -0.000391
    4  CU 1  Y    0.000000  -0.000070  -0.000000  -0.000000   0.000000
    5  CU 1  Z    0.000000   0.000000  -0.000000  -0.039743   0.000000
    6  CU 1  S   -0.074855   0.000000  -0.000000  -0.000000   0.000000
    7  CU 1  X    0.000000   0.000000   0.114338  -0.000000   0.001384
    8  CU 1  Y    0.000000   0.000326  -0.000000  -0.000000   0.000000
    9  CU 1  Z    0.000000   0.000000  -0.000000   0.114338   0.000000
   10  CU 1  S    0.028399   0.000000  -0.000000  -0.000000   0.000000
   11  CU 1  X    0.000000   0.000000  -0.109464  -0.000000   0.000918
   12  CU 1  Y    0.000000   0.000775  -0.000000  -0.000000   0.000000
   13  CU 1  Z    0.000000   0.000000  -0.000000  -0.109464   0.000000
   14  CU 1  S    0.076514   0.000000  -0.000000  -0.000000   0.000000
   15  CU 1  X    0.000000   0.000000   0.028847  -0.000000  -0.006775
   16  CU 1  Y    0.000000  -0.000528  -0.000000  -0.000000   0.000000
   17  CU 1  Z    0.000000   0.000000  -0.000000   0.028847   0.000000
   18  CU 1 XX   -0.268379   0.000000  -0.000000  -0.000000   0.000000
   19  CU 1 YY    0.536758   0.000000  -0.000000  -0.000000   0.000000
   20  CU 1 ZZ   -0.268379   0.000000  -0.000000  -0.000000   0.000000
   21  CU 1 XY    0.000000   0.000000  -0.000000  -0.001441   0.000000
   22  CU 1 XZ    0.000000   0.139178  -0.000000  -0.000000   0.000000
   23  CU 1 YZ    0.000000   0.000000  -0.001441  -0.000000   0.621001
   24  CU 1 XX   -0.160822   0.000000  -0.000000  -0.000000   0.000000
   25  CU 1 YY    0.321644   0.000000  -0.000000  -0.000000   0.000000
   26  CU 1 ZZ   -0.160822   0.000000  -0.000000  -0.000000   0.000000
   27  CU 1 XY    0.000000   0.000000  -0.000000  -0.000848   0.000000
   28  CU 1 XZ    0.000000   0.109411  -0.000000  -0.000000   0.000000
   29  CU 1 YZ    0.000000   0.000000  -0.000848  -0.000000   0.361652
   30  N  2  S    0.006700   0.030682  -0.025655   0.025655   0.000074
   31  N  2  S   -0.008167  -0.061021   0.052211  -0.052211  -0.000483
   32  N  2  X   -0.113880  -0.195673   0.223084  -0.156712  -0.004538
   33  N  2  Y    0.063492  -0.003219   0.000945  -0.000945  -0.145821
   34  N  2  Z    0.113880   0.195673  -0.156712   0.223084  -0.007460
   35  N  2  S   -0.045800  -0.139498   0.094566  -0.094566   0.001118
   36  N  2  X   -0.103032  -0.176245   0.190150  -0.137326  -0.003972
   37  N  2  Y    0.040781  -0.003569   0.001832  -0.001832  -0.064000
   38  N  2  Z    0.103032   0.176245  -0.137326   0.190150  -0.005619
   39  N  3  S    0.006700   0.030682   0.025655  -0.025655  -0.000074
   40  N  3  S   -0.008167  -0.061021  -0.052211   0.052211   0.000483
   41  N  3  X    0.113880   0.195673   0.223084  -0.156712  -0.004538
   42  N  3  Y    0.063492  -0.003219  -0.000945   0.000945   0.145821
   43  N  3  Z   -0.113880  -0.195673  -0.156712   0.223084  -0.007460
   44  N  3  S   -0.045800  -0.139498  -0.094566   0.094566  -0.001118
   45  N  3  X    0.103032   0.176245   0.190150  -0.137326  -0.003972
   46  N  3  Y    0.040781  -0.003569  -0.001832   0.001832   0.064000
   47  N  3  Z   -0.103032  -0.176245  -0.137326   0.190150  -0.005619
   48  N  4  S    0.006700  -0.030682  -0.025655  -0.025655   0.000074
   49  N  4  S   -0.008167   0.061021   0.052211   0.052211  -0.000483
   50  N  4  X   -0.113880   0.195673   0.223084   0.156712  -0.004538
   51  N  4  Y   -0.063492  -0.003219  -0.000945  -0.000945   0.145821
   52  N  4  Z   -0.113880   0.195673   0.156712   0.223084   0.007460
   53  N  4  S   -0.045800   0.139498   0.094566   0.094566   0.001118
   54  N  4  X   -0.103032   0.176245   0.190150   0.137326  -0.003972
   55  N  4  Y   -0.040781  -0.003569  -0.001832  -0.001832   0.064000
   56  N  4  Z   -0.103032   0.176245   0.137326   0.190150   0.005619
   57  N  5  S    0.006700  -0.030682   0.025655   0.025655  -0.000074
   58  N  5  S   -0.008167   0.061021  -0.052211  -0.052211   0.000483
   59  N  5  X    0.113880  -0.195673   0.223084   0.156712  -0.004538
   60  N  5  Y   -0.063492  -0.003219   0.000945   0.000945  -0.145821
   61  N  5  Z    0.113880  -0.195673   0.156712   0.223084   0.007460
   62  N  5  S   -0.045800   0.139498  -0.094566  -0.094566  -0.001118
   63  N  5  X    0.103032  -0.176245   0.190150   0.137326  -0.003972
   64  N  5  Y   -0.040781  -0.003569   0.001832   0.001832  -0.064000
   65  N  5  Z    0.103032  -0.176245   0.137326   0.190150   0.005619
   66  H  6  S   -0.005937   0.038099  -0.037964   0.037964   0.090164
   67  H  6  S   -0.017920   0.015902  -0.008408   0.008408   0.046711
   68  H  7  S   -0.005937   0.038099   0.037964  -0.037964  -0.090164
   69  H  7  S   -0.017920   0.015902   0.008408  -0.008408  -0.046711
   70  H  8  S   -0.005937  -0.038099  -0.037964  -0.037964   0.090164
   71  H  8  S   -0.017920  -0.015902  -0.008408  -0.008408   0.046711
   72  H  9  S   -0.005937  -0.038099   0.037964   0.037964  -0.090164
   73  H  9  S   -0.017920  -0.015902   0.008408   0.008408  -0.046711
   74  H 10  S    0.047371   0.037946  -0.064355   0.012457  -0.041059
   75  H 10  S    0.003766   0.016262  -0.020178  -0.000504  -0.026792
   76  H 11  S    0.047371   0.037946   0.064355  -0.012457   0.041059
   77  H 11  S    0.003766   0.016262   0.020178   0.000504   0.026792
   78  H 12  S    0.047371  -0.037946  -0.064355  -0.012457  -0.041059
   79  H 12  S    0.003766  -0.016262  -0.020178   0.000504  -0.026792
   80  H 13  S    0.047371  -0.037946   0.064355   0.012457   0.041059
   81  H 13  S    0.003766  -0.016262   0.020178  -0.000504   0.026792
   82  H 14  S    0.047371   0.037946  -0.012457   0.064355  -0.050487
   83  H 14  S    0.003766   0.016262   0.000504   0.020178  -0.023973
   84  H 15  S    0.047371   0.037946   0.012457  -0.064355   0.050487
   85  H 15  S    0.003766   0.016262  -0.000504  -0.020178   0.023973
   86  H 16  S    0.047371  -0.037946  -0.012457  -0.064355  -0.050487
   87  H 16  S    0.003766  -0.016262   0.000504  -0.020178  -0.023973
   88  H 17  S    0.047371  -0.037946   0.012457   0.064355   0.050487
   89  H 17  S    0.003766  -0.016262  -0.000504   0.020178   0.023973

                     31         32         33         34         35
                   -0.9497    -0.9824    -0.8881    -0.5048     0.0236
                     B1         A          A          B2         A   
    1  CU 1  S   -0.000000   0.000000  -0.013789  -0.000000   0.012466
    2  CU 1  S   -0.000000   0.000000  -0.053353  -0.000000   0.056009
    3  CU 1  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
    4  CU 1  Y   -0.000000   0.000000   0.000000   0.000014   0.000000
    5  CU 1  Z   -0.000391   0.000000   0.000000  -0.000000   0.000000
    6  CU 1  S   -0.000000   0.000000   0.157836  -0.000000  -0.130198
    7  CU 1  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
    8  CU 1  Y   -0.000000   0.000000   0.000000  -0.000102   0.000000
    9  CU 1  Z    0.001384   0.000000   0.000000  -0.000000   0.000000
   10  CU 1  S   -0.000000   0.000000  -0.239107  -0.000000   0.460532
   11  CU 1  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
   12  CU 1  Y   -0.000000   0.000000   0.000000  -0.000439   0.000000
   13  CU 1  Z    0.000918   0.000000   0.000000  -0.000000   0.000000
   14  CU 1  S   -0.000000   0.000000   0.080643  -0.000000  -0.849126
   15  CU 1  X   -0.000000   0.000000   0.000000  -0.000000   0.000000
   16  CU 1  Y   -0.000000   0.000000   0.000000   0.000467   0.000000
   17  CU 1  Z   -0.006775   0.000000   0.000000  -0.000000   0.000000
   18  CU 1 XX   -0.000000   0.463097  -0.240269  -0.000000  -0.037844
   19  CU 1 YY   -0.000000   0.000000   0.480538  -0.000000   0.075689
   20  CU 1 ZZ   -0.000000  -0.463097  -0.240269  -0.000000  -0.037844
   21  CU 1 XY    0.621001   0.000000   0.000000  -0.000000   0.000000
   22  CU 1 XZ   -0.000000   0.000000   0.000000   0.761930   0.000000
   23  CU 1 YZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   24  CU 1 XX   -0.000000   0.262614  -0.136141  -0.000000  -0.021771
   25  CU 1 YY   -0.000000   0.000000   0.272281  -0.000000   0.043541
   26  CU 1 ZZ   -0.000000  -0.262614  -0.136141  -0.000000  -0.021771
   27  CU 1 XY    0.361652   0.000000   0.000000  -0.000000   0.000000
   28  CU 1 XZ   -0.000000   0.000000   0.000000   0.401047   0.000000
   29  CU 1 YZ   -0.000000   0.000000   0.000000  -0.000000   0.000000
   30  N  2  S   -0.000074   0.000000  -0.011539  -0.018299   0.004519
   31  N  2  S    0.000483   0.000000   0.029146   0.040805   0.021120
   32  N  2  X   -0.007460   0.125536   0.133407   0.061884   0.087169
   33  N  2  Y    0.145821   0.000000   0.000048   0.000403   0.142423
   34  N  2  Z   -0.004538   0.125536  -0.133407  -0.061884  -0.087169
   35  N  2  S   -0.001118   0.000000   0.024530   0.067974  -0.299245
   36  N  2  X   -0.005619   0.058075   0.091836   0.062999   0.226853
   37  N  2  Y    0.064000   0.000000   0.001837   0.001417   0.425918
   38  N  2  Z   -0.003972   0.058075  -0.091836  -0.062999  -0.226853
   39  N  3  S    0.000074   0.000000  -0.011539  -0.018299   0.004519
   40  N  3  S   -0.000483   0.000000   0.029146   0.040805   0.021120
   41  N  3  X   -0.007460  -0.125536  -0.133407  -0.061884  -0.087169
   42  N  3  Y   -0.145821   0.000000   0.000048   0.000403   0.142423
   43  N  3  Z   -0.004538  -0.125536   0.133407   0.061884   0.087169
   44  N  3  S    0.001118   0.000000   0.024530   0.067974  -0.299245
   45  N  3  X   -0.005619  -0.058075  -0.091836  -0.062999  -0.226853
   46  N  3  Y   -0.064000   0.000000   0.001837   0.001417   0.425918
   47  N  3  Z   -0.003972  -0.058075   0.091836   0.062999   0.226853
   48  N  4  S    0.000074   0.000000  -0.011539   0.018299   0.004519
   49  N  4  S   -0.000483   0.000000   0.029146  -0.040805   0.021120
   50  N  4  X    0.007460   0.125536   0.133407  -0.061884   0.087169
   51  N  4  Y    0.145821   0.000000  -0.000048   0.000403  -0.142423
   52  N  4  Z   -0.004538  -0.125536   0.133407  -0.061884   0.087169
   53  N  4  S    0.001118   0.000000   0.024530  -0.067974  -0.299245
   54  N  4  X    0.005619   0.058075   0.091836  -0.062999   0.226853
   55  N  4  Y    0.064000   0.000000  -0.001837   0.001417  -0.425918
   56  N  4  Z   -0.003972  -0.058075   0.091836  -0.062999   0.226853
   57  N  5  S   -0.000074   0.000000  -0.011539   0.018299   0.004519
   58  N  5  S    0.000483   0.000000   0.029146  -0.040805   0.021120
   59  N  5  X    0.007460  -0.125536  -0.133407   0.061884  -0.087169
   60  N  5  Y   -0.145821   0.000000  -0.000048   0.000403  -0.142423
   61  N  5  Z   -0.004538   0.125536  -0.133407   0.061884  -0.087169
   62  N  5  S   -0.001118   0.000000   0.024530  -0.067974  -0.299245
   63  N  5  X    0.005619  -0.058075  -0.091836   0.062999  -0.226853
   64  N  5  Y   -0.064000   0.000000  -0.001837   0.001417  -0.425918
   65  N  5  Z   -0.003972   0.058075  -0.091836   0.062999  -0.226853
   66  H  6  S   -0.090164   0.000000  -0.027515  -0.004375   0.060617
   67  H  6  S   -0.046711   0.000000  -0.014922  -0.008462   1.001826
   68  H  7  S    0.090164   0.000000  -0.027515  -0.004375   0.060617
   69  H  7  S    0.046711   0.000000  -0.014922  -0.008462   1.001826
   70  H  8  S    0.090164   0.000000  -0.027515   0.004375   0.060617
   71  H  8  S    0.046711   0.000000  -0.014922   0.008462   1.001826
   72  H  9  S   -0.090164   0.000000  -0.027515   0.004375   0.060617
   73  H  9  S   -0.046711   0.000000  -0.014922   0.008462   1.001826
   74  H 10  S    0.050487  -0.093876  -0.027528  -0.005115  -0.010641
   75  H 10  S    0.023973  -0.050857  -0.019749  -0.009852  -0.031787
   76  H 11  S   -0.050487  -0.093876  -0.027528  -0.005115  -0.010641
   77  H 11  S   -0.023973  -0.050857  -0.019749  -0.009852  -0.031787
   78  H 12  S   -0.050487  -0.093876  -0.027528   0.005115  -0.010641
   79  H 12  S   -0.023973  -0.050857  -0.019749   0.009852  -0.031787
   80  H 13  S    0.050487  -0.093876  -0.027528   0.005115  -0.010641
   81  H 13  S    0.023973  -0.050857  -0.019749   0.009852  -0.031787
   82  H 14  S    0.041059   0.093876  -0.027528  -0.005115  -0.010641
   83  H 14  S    0.026792   0.050857  -0.019749  -0.009852  -0.031787
   84  H 15  S   -0.041059   0.093876  -0.027528  -0.005115  -0.010641
   85  H 15  S   -0.026792   0.050857  -0.019749  -0.009852  -0.031787
   86  H 16  S   -0.041059   0.093876  -0.027528   0.005115  -0.010641
   87  H 16  S   -0.026792   0.050857  -0.019749   0.009852  -0.031787
   88  H 17  S    0.041059   0.093876  -0.027528   0.005115  -0.010641
   89  H 17  S    0.026792   0.050857  -0.019749   0.009852  -0.031787

                     36         37         38         39         40
                   -0.0248    -0.0112    -0.0112    -0.0091     0.0626
                     A          B3         B1         B3         A   
    1  CU 1  S   -0.000000  -0.000000   0.000000  -0.000000   0.015987
    2  CU 1  S   -0.000000  -0.000000   0.000000  -0.000000   0.169650
    3  CU 1  X   -0.000000   0.013708   0.000000  -0.011368   0.000000
    4  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
    5  CU 1  Z   -0.000000  -0.000000  -0.013708  -0.000000   0.000000
    6  CU 1  S   -0.000000  -0.000000   0.000000  -0.000000   0.047225
    7  CU 1  X   -0.000000  -0.024820   0.000000   0.022477   0.000000
    8  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
    9  CU 1  Z   -0.000000  -0.000000   0.024820  -0.000000   0.000000
   10  CU 1  S   -0.000000  -0.000000   0.000000  -0.000000   2.457765
   11  CU 1  X   -0.000000   0.149958   0.000000  -0.110104   0.000000
   12  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   13  CU 1  Z   -0.000000  -0.000000  -0.149958  -0.000000   0.000000
   14  CU 1  S   -0.000000  -0.000000   0.000000  -0.000000   2.347565
   15  CU 1  X   -0.000000   0.118506   0.000000   0.150516   0.000000
   16  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   17  CU 1  Z   -0.000000  -0.000000  -0.118506  -0.000000   0.000000
   18  CU 1 XX   -0.053635  -0.000000   0.000000  -0.000000  -0.030885
   19  CU 1 YY   -0.000000  -0.000000   0.000000  -0.000000   0.061771
   20  CU 1 ZZ    0.053635  -0.000000   0.000000  -0.000000  -0.030885
   21  CU 1 XY   -0.000000  -0.000000  -0.042499  -0.000000   0.000000
   22  CU 1 XZ   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   23  CU 1 YZ   -0.000000   0.042499   0.000000   0.020409   0.000000
   24  CU 1 XX   -0.022999  -0.000000   0.000000  -0.000000  -0.020959
   25  CU 1 YY   -0.000000  -0.000000   0.000000  -0.000000   0.041919
   26  CU 1 ZZ    0.022999  -0.000000   0.000000  -0.000000  -0.020959
   27  CU 1 XY   -0.000000  -0.000000  -0.016580  -0.000000   0.000000
   28  CU 1 XZ   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   29  CU 1 YZ   -0.000000   0.016580   0.000000   0.011717   0.000000
   30  N  2  S   -0.000000  -0.010321  -0.010321   0.016624  -0.038822
   31  N  2  S   -0.000000   0.022458   0.022458  -0.029657   0.090689
   32  N  2  X   -0.122082   0.100503  -0.079770  -0.053389   0.058043
   33  N  2  Y   -0.000000  -0.098001  -0.098001  -0.137309  -0.043440
   34  N  2  Z   -0.122082   0.079770  -0.100503  -0.061259  -0.058043
   35  N  2  S   -0.000000   0.121034   0.121034  -0.248515   0.439898
   36  N  2  X   -0.373552   0.285443  -0.251823  -0.211262   0.076261
   37  N  2  Y   -0.000000  -0.370994  -0.370994  -0.382829  -0.112946
   38  N  2  Z   -0.373552   0.251823  -0.285443  -0.285464  -0.076261
   39  N  3  S   -0.000000   0.010321   0.010321  -0.016624  -0.038822
   40  N  3  S   -0.000000  -0.022458  -0.022458   0.029657   0.090689
   41  N  3  X    0.122082   0.100503  -0.079770  -0.053389  -0.058043
   42  N  3  Y   -0.000000   0.098001   0.098001   0.137309  -0.043440
   43  N  3  Z    0.122082   0.079770  -0.100503  -0.061259   0.058043
   44  N  3  S   -0.000000  -0.121034  -0.121034   0.248515   0.439898
   45  N  3  X    0.373552   0.285443  -0.251823  -0.211262  -0.076261
   46  N  3  Y   -0.000000   0.370994   0.370994   0.382829  -0.112946
   47  N  3  Z    0.373552   0.251823  -0.285443  -0.285464   0.076261
   48  N  4  S   -0.000000  -0.010321   0.010321   0.016624  -0.038822
   49  N  4  S   -0.000000   0.022458  -0.022458  -0.029657   0.090689
   50  N  4  X   -0.122082   0.100503   0.079770  -0.053389   0.058043
   51  N  4  Y   -0.000000   0.098001  -0.098001   0.137309   0.043440
   52  N  4  Z    0.122082  -0.079770  -0.100503   0.061259   0.058043
   53  N  4  S   -0.000000   0.121034  -0.121034  -0.248515   0.439898
   54  N  4  X   -0.373552   0.285443   0.251823  -0.211262   0.076261
   55  N  4  Y   -0.000000   0.370994  -0.370994   0.382829   0.112946
   56  N  4  Z    0.373552  -0.251823  -0.285443   0.285464   0.076261
   57  N  5  S   -0.000000   0.010321  -0.010321  -0.016624  -0.038822
   58  N  5  S   -0.000000  -0.022458   0.022458   0.029657   0.090689
   59  N  5  X    0.122082   0.100503   0.079770  -0.053389  -0.058043
   60  N  5  Y   -0.000000  -0.098001   0.098001  -0.137309   0.043440
   61  N  5  Z   -0.122082  -0.079770  -0.100503   0.061259  -0.058043
   62  N  5  S   -0.000000  -0.121034   0.121034   0.248515   0.439898
   63  N  5  X    0.373552   0.285443   0.251823  -0.211262  -0.076261
   64  N  5  Y   -0.000000  -0.370994   0.370994  -0.382829   0.112946
   65  N  5  Z   -0.373552  -0.251823  -0.285443   0.285464  -0.076261
   66  H  6  S   -0.000000  -0.059491  -0.059491  -0.016709  -0.000546
   67  H  6  S   -0.000000  -0.586985  -0.586985  -0.484956  -0.523337
   68  H  7  S   -0.000000   0.059491   0.059491   0.016709  -0.000546
   69  H  7  S   -0.000000   0.586985   0.586985   0.484956  -0.523337
   70  H  8  S   -0.000000  -0.059491   0.059491  -0.016709  -0.000546
   71  H  8  S   -0.000000  -0.586985   0.586985  -0.484956  -0.523337
   72  H  9  S   -0.000000   0.059491  -0.059491   0.016709  -0.000546
   73  H  9  S   -0.000000   0.586985  -0.586985   0.484956  -0.523337
   74  H 10  S   -0.038003   0.058009  -0.008569  -0.034492   0.013049
   75  H 10  S   -0.711165   0.784621  -0.290428  -0.004061  -0.232366
   76  H 11  S   -0.038003  -0.058009   0.008569   0.034492   0.013049
   77  H 11  S   -0.711165  -0.784621   0.290428   0.004061  -0.232366
   78  H 12  S   -0.038003   0.058009   0.008569  -0.034492   0.013049
   79  H 12  S   -0.711165   0.784621   0.290428  -0.004061  -0.232366
   80  H 13  S   -0.038003  -0.058009  -0.008569   0.034492   0.013049
   81  H 13  S   -0.711165  -0.784621  -0.290428   0.004061  -0.232366
   82  H 14  S    0.038003  -0.008569   0.058009   0.071237   0.013049
   83  H 14  S    0.711165  -0.290428   0.784621   0.930542  -0.232366
   84  H 15  S    0.038003   0.008569  -0.058009  -0.071237   0.013049
   85  H 15  S    0.711165   0.290428  -0.784621  -0.930542  -0.232366
   86  H 16  S    0.038003  -0.008569  -0.058009   0.071237   0.013049
   87  H 16  S    0.711165  -0.290428  -0.784621   0.930542  -0.232366
   88  H 17  S    0.038003   0.008569   0.058009  -0.071237   0.013049
   89  H 17  S    0.711165   0.290428   0.784621  -0.930542  -0.232366

                     41         42         43         44         45
                    1.2698     0.7215     0.8612     0.8893     2.1811
                     A          A          A          A          A   
    1  CU 1  S    0.005172  -0.002609  -0.000000  -0.000333   0.003447
    2  CU 1  S    0.057125   0.027630  -0.000000   0.003862   0.036125
    3  CU 1  X    0.000000  -0.000000  -0.000000   0.000000   0.000000
    4  CU 1  Y    0.000000  -0.000000  -0.000000   0.000000   0.000000
    5  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000   0.000000
    6  CU 1  S    0.015472   0.108200  -0.000000   0.014266   0.005844
    7  CU 1  X    0.000000  -0.000000  -0.000000   0.000000   0.000000
    8  CU 1  Y    0.000000  -0.000000  -0.000000   0.000000   0.000000
    9  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000   0.000000
   10  CU 1  S    0.926517   0.778577  -0.000000   0.111938   0.597025
   11  CU 1  X    0.000000  -0.000000  -0.000000   0.000000   0.000000
   12  CU 1  Y    0.000000  -0.000000  -0.000000   0.000000   0.000000
   13  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000   0.000000
   14  CU 1  S    0.549174  -0.362912  -0.000000  -0.110212  -0.198647
   15  CU 1  X    0.000000  -0.000000  -0.000000   0.000000   0.000000
   16  CU 1  Y    0.000000  -0.000000  -0.000000   0.000000   0.000000
   17  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000   0.000000
   18  CU 1 XX   -0.089421  -0.029078  -0.046328  -0.001001   0.382008
   19  CU 1 YY    0.178843   0.058157  -0.000000   0.002001  -0.764016
   20  CU 1 ZZ   -0.089421  -0.029078   0.046328  -0.001001   0.382008
   21  CU 1 XY    0.000000  -0.000000  -0.000000   0.000000   0.000000
   22  CU 1 XZ    0.000000  -0.000000  -0.000000   0.000000   0.000000
   23  CU 1 YZ    0.000000  -0.000000  -0.000000   0.000000   0.000000
   24  CU 1 XX    0.053946  -0.031480  -0.000765  -0.007224  -0.534101
   25  CU 1 YY   -0.107891   0.062960  -0.000000   0.014448   1.068202
   26  CU 1 ZZ    0.053946  -0.031480   0.000765  -0.007224  -0.534101
   27  CU 1 XY    0.000000  -0.000000  -0.000000   0.000000   0.000000
   28  CU 1 XZ    0.000000  -0.000000  -0.000000   0.000000   0.000000
   29  CU 1 YZ    0.000000  -0.000000  -0.000000   0.000000   0.000000
   30  N  2  S   -0.015113   0.018507  -0.000000   0.020829  -0.014267
   31  N  2  S   -0.893902  -0.175807  -0.000000  -0.172083  -0.253148
   32  N  2  X    0.015092  -0.236678   0.336314   0.028342  -0.016454
   33  N  2  Y    0.000928  -0.106278  -0.000000  -0.425549  -0.008638
   34  N  2  Z   -0.015092   0.236678   0.336314  -0.028342   0.016454
   35  N  2  S    1.953172   0.066598  -0.000000   0.129612   0.590042
   36  N  2  X   -0.220758   0.467392  -0.380277   0.074431   0.122024
   37  N  2  Y   -0.021258   0.436218  -0.000000   0.507307   0.031097
   38  N  2  Z    0.220758  -0.467392  -0.380277  -0.074431  -0.122024
   39  N  3  S   -0.015113   0.018507  -0.000000   0.020829  -0.014267
   40  N  3  S   -0.893902  -0.175807  -0.000000  -0.172083  -0.253148
   41  N  3  X   -0.015092   0.236678  -0.336314  -0.028342   0.016454
   42  N  3  Y    0.000928  -0.106278  -0.000000  -0.425549  -0.008638
   43  N  3  Z    0.015092  -0.236678  -0.336314   0.028342  -0.016454
   44  N  3  S    1.953172   0.066598  -0.000000   0.129612   0.590042
   45  N  3  X    0.220758  -0.467392   0.380277  -0.074431  -0.122024
   46  N  3  Y   -0.021258   0.436218  -0.000000   0.507307   0.031097
   47  N  3  Z   -0.220758   0.467392   0.380277   0.074431   0.122024
   48  N  4  S   -0.015113   0.018507  -0.000000   0.020829  -0.014267
   49  N  4  S   -0.893902  -0.175807  -0.000000  -0.172083  -0.253148
   50  N  4  X    0.015092  -0.236678   0.336314   0.028342  -0.016454
   51  N  4  Y   -0.000928   0.106278  -0.000000   0.425549   0.008638
   52  N  4  Z    0.015092  -0.236678  -0.336314   0.028342  -0.016454
   53  N  4  S    1.953172   0.066598  -0.000000   0.129612   0.590042
   54  N  4  X   -0.220758   0.467392  -0.380277   0.074431   0.122024
   55  N  4  Y    0.021258  -0.436218  -0.000000  -0.507307  -0.031097
   56  N  4  Z   -0.220758   0.467392   0.380277   0.074431   0.122024
   57  N  5  S   -0.015113   0.018507  -0.000000   0.020829  -0.014267
   58  N  5  S   -0.893902  -0.175807  -0.000000  -0.172083  -0.253148
   59  N  5  X   -0.015092   0.236678  -0.336314  -0.028342   0.016454
   60  N  5  Y   -0.000928   0.106278  -0.000000   0.425549   0.008638
   61  N  5  Z   -0.015092   0.236678   0.336314  -0.028342   0.016454
   62  N  5  S    1.953172   0.066598  -0.000000   0.129612   0.590042
   63  N  5  X    0.220758  -0.467392   0.380277  -0.074431  -0.122024
   64  N  5  Y    0.021258  -0.436218  -0.000000  -0.507307  -0.031097
   65  N  5  Z    0.220758  -0.467392  -0.380277  -0.074431  -0.122024
   66  H  6  S   -0.300761   0.418136  -0.000000  -0.173107  -0.072969
   67  H  6  S   -0.333167   0.064227  -0.000000   0.577446   0.014087
   68  H  7  S   -0.300761   0.418136  -0.000000  -0.173107  -0.072969
   69  H  7  S   -0.333167   0.064227  -0.000000   0.577446   0.014087
   70  H  8  S   -0.300761   0.418136  -0.000000  -0.173107  -0.072969
   71  H  8  S   -0.333167   0.064227  -0.000000   0.577446   0.014087
   72  H  9  S   -0.300761   0.418136  -0.000000  -0.173107  -0.072969
   73  H  9  S   -0.333167   0.064227  -0.000000   0.577446   0.014087
   74  H 10  S   -0.241990  -0.062496   0.326070   0.334359  -0.069388
   75  H 10  S   -0.396855   0.121029  -0.575000  -0.377480  -0.043312
   76  H 11  S   -0.241990  -0.062496   0.326070   0.334359  -0.069388
   77  H 11  S   -0.396855   0.121029  -0.575000  -0.377480  -0.043312
   78  H 12  S   -0.241990  -0.062496   0.326070   0.334359  -0.069388
   79  H 12  S   -0.396855   0.121029  -0.575000  -0.377480  -0.043312
   80  H 13  S   -0.241990  -0.062496   0.326070   0.334359  -0.069388
   81  H 13  S   -0.396855   0.121029  -0.575000  -0.377480  -0.043312
   82  H 14  S   -0.241990  -0.062496  -0.326070   0.334359  -0.069388
   83  H 14  S   -0.396855   0.121029   0.575000  -0.377480  -0.043312
   84  H 15  S   -0.241990  -0.062496  -0.326070   0.334359  -0.069388
   85  H 15  S   -0.396855   0.121029   0.575000  -0.377480  -0.043312
   86  H 16  S   -0.241990  -0.062496  -0.326070   0.334359  -0.069388
   87  H 16  S   -0.396855   0.121029   0.575000  -0.377480  -0.043312
   88  H 17  S   -0.241990  -0.062496  -0.326070   0.334359  -0.069388
   89  H 17  S   -0.396855   0.121029   0.575000  -0.377480  -0.043312

                     46         47         48         49         50
                    2.0877     0.6431     0.9311    -0.0649     0.4082
                     A          A          A          A          A   
    1  CU 1  S    0.000000  -0.002964  -0.001337  -0.008900   0.000000
    2  CU 1  S    0.000000   0.023866   0.003932  -0.019798   0.000000
    3  CU 1  X    0.000000   0.000000   0.000000  -0.000000   0.000000
    4  CU 1  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
    5  CU 1  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
    6  CU 1  S    0.000000   0.108241   0.036272   0.137165   0.000000
    7  CU 1  X    0.000000   0.000000   0.000000  -0.000000   0.000000
    8  CU 1  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
    9  CU 1  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   10  CU 1  S    0.000000   0.699999   0.126036   0.055374   0.000000
   11  CU 1  X    0.000000   0.000000   0.000000  -0.000000   0.000000
   12  CU 1  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
   13  CU 1  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   14  CU 1  S    0.000000  -0.097902   0.744491   1.382328   0.000000
   15  CU 1  X    0.000000   0.000000   0.000000  -0.000000   0.000000
   16  CU 1  Y    0.000000   0.000000   0.000000  -0.000000   0.000000
   17  CU 1  Z    0.000000   0.000000   0.000000  -0.000000   0.000000
   18  CU 1 XX    0.664646  -0.015317   0.013184   0.041683   0.131644
   19  CU 1 YY    0.000000   0.030633  -0.026368  -0.083365   0.000000
   20  CU 1 ZZ   -0.664646  -0.015317   0.013184   0.041683  -0.131644
   21  CU 1 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   22  CU 1 XZ    0.000000   0.000000   0.000000  -0.000000   0.000000
   23  CU 1 YZ    0.000000   0.000000   0.000000  -0.000000   0.000000
   24  CU 1 XX   -0.899866  -0.029666  -0.002436   0.024231  -0.000318
   25  CU 1 YY    0.000000   0.059331   0.004872  -0.048462   0.000000
   26  CU 1 ZZ    0.899866  -0.029666  -0.002436   0.024231   0.000318
   27  CU 1 XY    0.000000   0.000000   0.000000  -0.000000   0.000000
   28  CU 1 XZ    0.000000   0.000000   0.000000  -0.000000   0.000000
   29  CU 1 YZ    0.000000   0.000000   0.000000  -0.000000   0.000000
   30  N  2  S    0.000000   0.006843   0.035875  -0.025333   0.000000
   31  N  2  S    0.000000  -0.052409  -0.368171   0.022544   0.000000
   32  N  2  X    0.052922  -0.227829   0.171689  -0.072024  -0.165161
   33  N  2  Y    0.000000   0.225007   0.231103   0.083313   0.000000
   34  N  2  Z    0.052922   0.227829  -0.171689   0.072024  -0.165161
   35  N  2  S    0.000000  -0.004988   0.525343   0.521268   0.000000
   36  N  2  X   -0.191607   0.384350  -0.172952  -0.242233   0.409214
   37  N  2  Y    0.000000  -0.526132  -0.372939   0.310667   0.000000
   38  N  2  Z   -0.191607  -0.384350   0.172952   0.242233   0.409214
   39  N  3  S    0.000000   0.006843   0.035875  -0.025333   0.000000
   40  N  3  S    0.000000  -0.052409  -0.368171   0.022544   0.000000
   41  N  3  X   -0.052922   0.227829  -0.171689   0.072024   0.165161
   42  N  3  Y    0.000000   0.225007   0.231103   0.083313   0.000000
   43  N  3  Z   -0.052922  -0.227829   0.171689  -0.072024   0.165161
   44  N  3  S    0.000000  -0.004988   0.525343   0.521268   0.000000
   45  N  3  X    0.191607  -0.384350   0.172952   0.242233  -0.409214
   46  N  3  Y    0.000000  -0.526132  -0.372939   0.310667   0.000000
   47  N  3  Z    0.191607   0.384350  -0.172952  -0.242233  -0.409214
   48  N  4  S    0.000000   0.006843   0.035875  -0.025333   0.000000
   49  N  4  S    0.000000  -0.052409  -0.368171   0.022544   0.000000
   50  N  4  X    0.052922  -0.227829   0.171689  -0.072024  -0.165161
   51  N  4  Y    0.000000  -0.225007  -0.231103  -0.083313   0.000000
   52  N  4  Z   -0.052922  -0.227829   0.171689  -0.072024   0.165161
   53  N  4  S    0.000000  -0.004988   0.525343   0.521268   0.000000
   54  N  4  X   -0.191607   0.384350  -0.172952  -0.242233   0.409214
   55  N  4  Y    0.000000   0.526132   0.372939  -0.310667   0.000000
   56  N  4  Z    0.191607   0.384350  -0.172952  -0.242233  -0.409214
   57  N  5  S    0.000000   0.006843   0.035875  -0.025333   0.000000
   58  N  5  S    0.000000  -0.052409  -0.368171   0.022544   0.000000
   59  N  5  X   -0.052922   0.227829  -0.171689   0.072024   0.165161
   60  N  5  Y    0.000000  -0.225007  -0.231103  -0.083313   0.000000
   61  N  5  Z    0.052922   0.227829  -0.171689   0.072024  -0.165161
   62  N  5  S    0.000000  -0.004988   0.525343   0.521268   0.000000
   63  N  5  X    0.191607  -0.384350   0.172952   0.242233  -0.409214
   64  N  5  Y    0.000000   0.526132   0.372939  -0.310667   0.000000
   65  N  5  Z   -0.191607  -0.384350   0.172952   0.242233   0.409214
   66  H  6  S    0.000000  -0.239250   0.409439   0.033270   0.000000
   67  H  6  S    0.000000   0.106355  -0.742444   0.004135   0.000000
   68  H  7  S    0.000000  -0.239250   0.409439   0.033270   0.000000
   69  H  7  S    0.000000   0.106355  -0.742444   0.004135   0.000000
   70  H  8  S    0.000000  -0.239250   0.409439   0.033270   0.000000
   71  H  8  S    0.000000   0.106355  -0.742444   0.004135   0.000000
   72  H  9  S    0.000000  -0.239250   0.409439   0.033270   0.000000
   73  H  9  S    0.000000   0.106355  -0.742444   0.004135   0.000000
   74  H 10  S   -0.043291   0.198653   0.247376  -0.036115   0.321456
   75  H 10  S   -0.136394   0.046653  -0.198050  -0.668606   0.038867
   76  H 11  S   -0.043291   0.198653   0.247376  -0.036115   0.321456
   77  H 11  S   -0.136394   0.046653  -0.198050  -0.668606   0.038867
   78  H 12  S   -0.043291   0.198653   0.247376  -0.036115   0.321456
   79  H 12  S   -0.136394   0.046653  -0.198050  -0.668606   0.038867
   80  H 13  S   -0.043291   0.198653   0.247376  -0.036115   0.321456
   81  H 13  S   -0.136394   0.046653  -0.198050  -0.668606   0.038867
   82  H 14  S    0.043291   0.198653   0.247376  -0.036115  -0.321456
   83  H 14  S    0.136394   0.046653  -0.198050  -0.668606  -0.038867
   84  H 15  S    0.043291   0.198653   0.247376  -0.036115  -0.321456
   85  H 15  S    0.136394   0.046653  -0.198050  -0.668606  -0.038867
   86  H 16  S    0.043291   0.198653   0.247376  -0.036115  -0.321456
   87  H 16  S    0.136394   0.046653  -0.198050  -0.668606  -0.038867
   88  H 17  S    0.043291   0.198653   0.247376  -0.036115  -0.321456
   89  H 17  S    0.136394   0.046653  -0.198050  -0.668606  -0.038867

                     51         52         53         54         55
                   -0.2027     0.0991     1.5885    -0.1586     0.9038
                     A          B1         B1         B1         B1  
    1  CU 1  S   -0.009781  -0.000000   0.000000  -0.000000   0.000000
    2  CU 1  S   -0.004698  -0.000000   0.000000  -0.000000   0.000000
    3  CU 1  X   -0.000000  -0.000000   0.000000  -0.000000   0.000000
    4  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
    5  CU 1  Z   -0.000000  -0.003585  -0.062073   0.000928  -0.015903
    6  CU 1  S    0.187124  -0.000000   0.000000  -0.000000   0.000000
    7  CU 1  X   -0.000000  -0.000000   0.000000  -0.000000   0.000000
    8  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
    9  CU 1  Z   -0.000000  -0.022962  -0.073609  -0.034419   0.045519
   10  CU 1  S    0.407574  -0.000000   0.000000  -0.000000   0.000000
   11  CU 1  X   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   12  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   13  CU 1  Z   -0.000000  -0.243826  -2.039214  -0.217934  -0.068843
   14  CU 1  S    1.613140  -0.000000   0.000000  -0.000000   0.000000
   15  CU 1  X   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   16  CU 1  Y   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   17  CU 1  Z   -0.000000   2.771535   0.452507   1.580821  -0.150019
   18  CU 1 XX    0.049462  -0.000000   0.000000  -0.000000   0.000000
   19  CU 1 YY   -0.098925  -0.000000   0.000000  -0.000000   0.000000
   20  CU 1 ZZ    0.049462  -0.000000   0.000000  -0.000000   0.000000
   21  CU 1 XY   -0.000000   0.005568  -0.000073   0.002506   0.039488
   22  CU 1 XZ   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   23  CU 1 YZ   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   24  CU 1 XX    0.026057  -0.000000   0.000000  -0.000000   0.000000
   25  CU 1 YY   -0.052114  -0.000000   0.000000  -0.000000   0.000000
   26  CU 1 ZZ    0.026057  -0.000000   0.000000  -0.000000   0.000000
   27  CU 1 XY   -0.000000   0.000452  -0.000071   0.001118  -0.005846
   28  CU 1 XZ   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   29  CU 1 YZ   -0.000000  -0.000000   0.000000  -0.000000   0.000000
   30  N  2  S    0.050023  -0.038268  -0.023675   0.040983  -0.018621
   31  N  2  S   -0.086962   0.045556  -0.971667  -0.072344   0.067213
   32  N  2  X   -0.014566  -0.071476  -0.090974  -0.006709  -0.131569
   33  N  2  Y    0.006555  -0.040333   0.000779   0.004507  -0.349082
   34  N  2  Z    0.014566   0.109375   0.129298  -0.066855  -0.281775
   35  N  2  S   -0.498212   0.850962   2.228741  -0.431767   0.108074
   36  N  2  X   -0.035125  -0.252337   0.301579  -0.044337   0.218713
   37  N  2  Y    0.022276  -0.042991  -0.005389   0.014404   0.446222
   38  N  2  Z    0.035125   0.343466  -0.174618  -0.090274   0.572432
   39  N  3  S    0.050023   0.038268   0.023675  -0.040983   0.018621
   40  N  3  S   -0.086962  -0.045556   0.971667   0.072344  -0.067213
   41  N  3  X    0.014566  -0.071476  -0.090974  -0.006709  -0.131569
   42  N  3  Y    0.006555   0.040333  -0.000779  -0.004507   0.349082
   43  N  3  Z   -0.014566   0.109375   0.129298  -0.066855  -0.281775
   44  N  3  S   -0.498212  -0.850962  -2.228741   0.431767  -0.108074
   45  N  3  X    0.035125  -0.252337   0.301579  -0.044337   0.218713
   46  N  3  Y    0.022276   0.042991   0.005389  -0.014404  -0.446222
   47  N  3  Z   -0.035125   0.343466  -0.174618  -0.090274   0.572432
   48  N  4  S    0.050023   0.038268   0.023675  -0.040983   0.018621
   49  N  4  S   -0.086962  -0.045556   0.971667   0.072344  -0.067213
   50  N  4  X   -0.014566   0.071476   0.090974   0.006709   0.131569
   51  N  4  Y   -0.006555  -0.040333   0.000779   0.004507  -0.349082
   52  N  4  Z   -0.014566   0.109375   0.129298  -0.066855  -0.281775
   53  N  4  S   -0.498212  -0.850962  -2.228741   0.431767  -0.108074
   54  N  4  X   -0.035125   0.252337  -0.301579   0.044337  -0.218713
   55  N  4  Y   -0.022276  -0.042991  -0.005389   0.014404   0.446222
   56  N  4  Z   -0.035125   0.343466  -0.174618  -0.090274   0.572432
   57  N  5  S    0.050023  -0.038268  -0.023675   0.040983  -0.018621
   58  N  5  S   -0.086962   0.045556  -0.971667  -0.072344   0.067213
   59  N  5  X    0.014566   0.071476   0.090974   0.006709   0.131569
   60  N  5  Y   -0.006555   0.040333  -0.000779  -0.004507   0.349082
   61  N  5  Z    0.014566   0.109375   0.129298  -0.066855  -0.281775
   62  N  5  S   -0.498212   0.850962   2.228741  -0.431767   0.108074
   63  N  5  X    0.035125   0.252337  -0.301579   0.044337  -0.218713
   64  N  5  Y   -0.022276   0.042991   0.005389  -0.014404  -0.446222
   65  N  5  Z    0.035125   0.343466  -0.174618  -0.090274   0.572432
   66  H  6  S    0.020968  -0.010485  -0.260054   0.024060  -0.425749
   67  H  6  S    0.100495  -0.974925  -0.245217   0.031301   0.614735
   68  H  7  S    0.020968   0.010485   0.260054  -0.024060   0.425749
   69  H  7  S    0.100495   0.974925   0.245217  -0.031301  -0.614735
   70  H  8  S    0.020968   0.010485   0.260054  -0.024060   0.425749
   71  H  8  S    0.100495   0.974925   0.245217  -0.031301  -0.614735
   72  H  9  S    0.020968  -0.010485  -0.260054   0.024060  -0.425749
   73  H  9  S    0.100495  -0.974925  -0.245217   0.031301   0.614735
   74  H 10  S    0.018436  -0.015223  -0.263460   0.030018   0.012574
   75  H 10  S    0.055489  -0.479475  -0.167996   0.041566  -0.033303
   76  H 11  S    0.018436   0.015223   0.263460  -0.030018  -0.012574
   77  H 11  S    0.055489   0.479475   0.167996  -0.041566   0.033303
   78  H 12  S    0.018436   0.015223   0.263460  -0.030018  -0.012574
   79  H 12  S    0.055489   0.479475   0.167996  -0.041566   0.033303
   80  H 13  S    0.018436  -0.015223  -0.263460   0.030018   0.012574
   81  H 13  S    0.055489  -0.479475  -0.167996   0.041566  -0.033303
   82  H 14  S    0.018436  -0.044493  -0.233238   0.006850  -0.003557
   83  H 14  S    0.055489  -1.111069  -0.348296  -0.030808  -0.516360
   84  H 15  S    0.018436   0.044493   0.233238  -0.006850   0.003557
   85  H 15  S    0.055489   1.111069   0.348296   0.030808   0.516360
   86  H 16  S    0.018436   0.044493   0.233238  -0.006850   0.003557
   87  H 16  S    0.055489   1.111069   0.348296   0.030808   0.516360
   88  H 17  S    0.018436  -0.044493  -0.233238   0.006850  -0.003557
   89  H 17  S    0.055489  -1.111069  -0.348296  -0.030808  -0.516360

                     56         57         58         59         60
                    0.9054     2.0589     0.8443     0.7003     0.5499
                     B1         B1         B1         B1         B1  
    1  CU 1  S   -0.000000  -0.000000   0.000000   0.000000   0.000000
    2  CU 1  S   -0.000000  -0.000000   0.000000   0.000000   0.000000
    3  CU 1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
    4  CU 1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    5  CU 1  Z   -0.001964  -0.001080   0.004892   0.047713   0.017810
    6  CU 1  S   -0.000000  -0.000000   0.000000   0.000000   0.000000
    7  CU 1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
    8  CU 1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
    9  CU 1  Z   -0.014235   0.000949   0.101158   0.029433  -0.006361
   10  CU 1  S   -0.000000  -0.000000   0.000000   0.000000   0.000000
   11  CU 1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   12  CU 1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   13  CU 1  Z   -0.147000  -0.019794   0.822679   1.359612   0.382400
   14  CU 1  S   -0.000000  -0.000000   0.000000   0.000000   0.000000
   15  CU 1  X   -0.000000  -0.000000   0.000000   0.000000   0.000000
   16  CU 1  Y   -0.000000  -0.000000   0.000000   0.000000   0.000000
   17  CU 1  Z    0.429380  -0.074970  -0.073253   0.462408  -0.253831
   18  CU 1 XX   -0.000000  -0.000000   0.000000   0.000000   0.000000
   19  CU 1 YY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   20  CU 1 ZZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   21  CU 1 XY   -0.047403  -0.772351  -0.005461  -0.026247   0.136260
   22  CU 1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   23  CU 1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   24  CU 1 XX   -0.000000  -0.000000   0.000000   0.000000   0.000000
   25  CU 1 YY   -0.000000  -0.000000   0.000000   0.000000   0.000000
   26  CU 1 ZZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   27  CU 1 XY    0.013222   1.019400  -0.005804   0.013088  -0.019409
   28  CU 1 XZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   29  CU 1 YZ   -0.000000  -0.000000   0.000000   0.000000   0.000000
   30  N  2  S   -0.008302  -0.000225  -0.025973   0.000298   0.005795
   31  N  2  S    0.082827   0.000687   0.049294  -0.006429  -0.032414
   32  N  2  X   -0.278631  -0.004988   0.219878   0.285190  -0.037077
   33  N  2  Y    0.256752  -0.074048   0.193753  -0.089732  -0.232333
   34  N  2  Z   -0.216631  -0.003764  -0.183540   0.073739  -0.043869
   35  N  2  S   -0.088524  -0.001847   0.225176  -0.069978  -0.056332
   36  N  2  X    0.274551   0.022805  -0.526439  -0.950474  -0.141107
   37  N  2  Y   -0.418379   0.259756  -0.177802  -0.046916   0.628452
   38  N  2  Z    0.241830   0.006631   0.611241  -0.098165  -0.043497
   39  N  3  S    0.008302   0.000225   0.025973  -0.000298  -0.005795
   40  N  3  S   -0.082827  -0.000687  -0.049294   0.006429   0.032414
   41  N  3  X   -0.278631  -0.004988   0.219878   0.285190  -0.037077
   42  N  3  Y   -0.256752   0.074048  -0.193753   0.089732   0.232333
   43  N  3  Z   -0.216631  -0.003764  -0.183540   0.073739  -0.043869
   44  N  3  S    0.088524   0.001847  -0.225176   0.069978   0.056332
   45  N  3  X    0.274551   0.022805  -0.526439  -0.950474  -0.141107
   46  N  3  Y    0.418379  -0.259756   0.177802   0.046916  -0.628452
   47  N  3  Z    0.241830   0.006631   0.611241  -0.098165  -0.043497
   48  N  4  S    0.008302   0.000225   0.025973  -0.000298  -0.005795
   49  N  4  S   -0.082827  -0.000687  -0.049294   0.006429   0.032414
   50  N  4  X    0.278631   0.004988  -0.219878  -0.285190   0.037077
   51  N  4  Y    0.256752  -0.074048   0.193753  -0.089732  -0.232333
   52  N  4  Z   -0.216631  -0.003764  -0.183540   0.073739  -0.043869
   53  N  4  S    0.088524   0.001847  -0.225176   0.069978   0.056332
   54  N  4  X   -0.274551  -0.022805   0.526439   0.950474   0.141107
   55  N  4  Y   -0.418379   0.259756  -0.177802  -0.046916   0.628452
   56  N  4  Z    0.241830   0.006631   0.611241  -0.098165  -0.043497
   57  N  5  S   -0.008302  -0.000225  -0.025973   0.000298   0.005795
   58  N  5  S    0.082827   0.000687   0.049294  -0.006429  -0.032414
   59  N  5  X    0.278631   0.004988  -0.219878  -0.285190   0.037077
   60  N  5  Y   -0.256752   0.074048  -0.193753   0.089732   0.232333
   61  N  5  Z   -0.216631  -0.003764  -0.183540   0.073739  -0.043869
   62  N  5  S   -0.088524  -0.001847   0.225176  -0.069978  -0.056332
   63  N  5  X   -0.274551  -0.022805   0.526439   0.950474   0.141107
   64  N  5  Y    0.418379  -0.259756   0.177802   0.046916  -0.628452
   65  N  5  Z    0.241830   0.006631   0.611241  -0.098165  -0.043497
   66  H  6  S    0.023800   0.057490  -0.048829  -0.233847   0.383744
   67  H  6  S   -0.335695   0.138019  -0.384751  -0.139328   0.015713
   68  H  7  S   -0.023800  -0.057490   0.048829   0.233847  -0.383744
   69  H  7  S    0.335695  -0.138019   0.384751   0.139328  -0.015713
   70  H  8  S   -0.023800  -0.057490   0.048829   0.233847  -0.383744
   71  H  8  S    0.335695  -0.138019   0.384751   0.139328  -0.015713
   72  H  9  S    0.023800   0.057490  -0.048829  -0.233847   0.383744
   73  H  9  S   -0.335695   0.138019  -0.384751  -0.139328   0.015713
   74  H 10  S   -0.453128  -0.018319  -0.156171  -0.289515  -0.301579
   75  H 10  S    0.802065  -0.066038  -0.134414  -0.201563  -0.027714
   76  H 11  S    0.453128   0.018319   0.156171   0.289515   0.301579
   77  H 11  S   -0.802065   0.066038   0.134414   0.201563   0.027714
   78  H 12  S    0.453128   0.018319   0.156171   0.289515   0.301579
   79  H 12  S   -0.802065   0.066038   0.134414   0.201563   0.027714
   80  H 13  S   -0.453128  -0.018319  -0.156171  -0.289515  -0.301579
   81  H 13  S    0.802065  -0.066038  -0.134414  -0.201563  -0.027714
   82  H 14  S    0.243858  -0.045330  -0.508138   0.273649  -0.088306
   83  H 14  S   -0.434802  -0.025265   0.174756  -0.152506   0.103169
   84  H 15  S   -0.243858   0.045330   0.508138  -0.273649   0.088306
   85  H 15  S    0.434802   0.025265  -0.174756   0.152506  -0.103169
   86  H 16  S   -0.243858   0.045330   0.508138  -0.273649   0.088306
   87  H 16  S    0.434802   0.025265  -0.174756   0.152506  -0.103169
   88  H 17  S    0.243858  -0.045330  -0.508138   0.273649  -0.088306
   89  H 17  S   -0.434802  -0.025265   0.174756  -0.152506   0.103169

                     61         62         63         64         65
                    1.0327    -0.0091     0.3049     0.0991     1.5885
                     B1         B1         B1         B3         B3  
    1  CU 1  S   -0.000000   0.000000  -0.000000   0.000000  -0.000000
    2  CU 1  S   -0.000000   0.000000  -0.000000   0.000000  -0.000000
    3  CU 1  X   -0.000000   0.000000  -0.000000  -0.003585   0.062073
    4  CU 1  Y   -0.000000   0.000000  -0.000000   0.000000  -0.000000
    5  CU 1  Z   -0.003977   0.011368   0.115983   0.000000  -0.000000
    6  CU 1  S   -0.000000   0.000000  -0.000000   0.000000  -0.000000
    7  CU 1  X   -0.000000   0.000000  -0.000000  -0.022962   0.073609
    8  CU 1  Y   -0.000000   0.000000  -0.000000   0.000000  -0.000000
    9  CU 1  Z    0.043267  -0.022477  -0.099744   0.000000  -0.000000
   10  CU 1  S   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   11  CU 1  X   -0.000000   0.000000  -0.000000  -0.243826   2.039214
   12  CU 1  Y   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   13  CU 1  Z    0.203013   0.110104   2.068527   0.000000  -0.000000
   14  CU 1  S   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   15  CU 1  X   -0.000000   0.000000  -0.000000   2.771535  -0.452507
   16  CU 1  Y   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   17  CU 1  Z    1.284295  -0.150516  -1.048507   0.000000  -0.000000
   18  CU 1 XX   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   19  CU 1 YY   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   20  CU 1 ZZ   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   21  CU 1 XY   -0.009093  -0.020409  -0.014712   0.000000  -0.000000
   22  CU 1 XZ   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   23  CU 1 YZ   -0.000000   0.000000  -0.000000   0.005568   0.000073
   24  CU 1 XX   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   25  CU 1 YY   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   26  CU 1 ZZ   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   27  CU 1 XY    0.004247  -0.011717  -0.000666   0.000000  -0.000000
   28  CU 1 XZ   -0.000000   0.000000  -0.000000   0.000000  -0.000000
   29  CU 1 YZ   -0.000000   0.000000  -0.000000   0.000452   0.000071
   30  N  2  S    0.025832   0.016624   0.033285   0.038268  -0.023675
   31  N  2  S   -0.469773  -0.029657  -0.147229  -0.045556  -0.971667
   32  N  2  X    0.174615   0.061259  -0.202801   0.109375  -0.129298
   33  N  2  Y    0.027225  -0.137309   0.025113   0.040333   0.000779
   34  N  2  Z   -0.351270   0.053389   0.052856  -0.071476   0.090974
   35  N  2  S    1.020567  -0.248515  -0.263629  -0.850962   2.228741
   36  N  2  X   -0.336136   0.285464  -0.303639   0.343466   0.174618
   37  N  2  Y   -0.062713  -0.382829  -0.044212   0.042991  -0.005389
   38  N  2  Z    0.644103   0.211262   0.168242  -0.252337  -0.301579
   39  N  3  S   -0.025832  -0.016624  -0.033285  -0.038268   0.023675
   40  N  3  S    0.469773   0.029657   0.147229   0.045556   0.971667
   41  N  3  X    0.174615   0.061259  -0.202801   0.109375  -0.129298
   42  N  3  Y   -0.027225   0.137309  -0.025113  -0.040333  -0.000779
   43  N  3  Z   -0.351270   0.053389   0.052856  -0.071476   0.090974
   44  N  3  S   -1.020567   0.248515   0.263629   0.850962  -2.228741
   45  N  3  X   -0.336136   0.285464  -0.303639   0.343466   0.174618
   46  N  3  Y    0.062713   0.382829   0.044212  -0.042991   0.005389
   47  N  3  Z    0.644103   0.211262   0.168242  -0.252337  -0.301579
   48  N  4  S   -0.025832  -0.016624  -0.033285   0.038268  -0.023675
   49  N  4  S    0.469773   0.029657   0.147229  -0.045556  -0.971667
   50  N  4  X   -0.174615  -0.061259   0.202801   0.109375  -0.129298
   51  N  4  Y    0.027225  -0.137309   0.025113  -0.040333  -0.000779
   52  N  4  Z   -0.351270   0.053389   0.052856   0.071476  -0.090974
   53  N  4  S   -1.020567   0.248515   0.263629  -0.850962   2.228741
   54  N  4  X    0.336136  -0.285464   0.303639   0.343466   0.174618
   55  N  4  Y   -0.062713  -0.382829  -0.044212  -0.042991   0.005389
   56  N  4  Z    0.644103   0.211262   0.168242   0.252337   0.301579
   57  N  5  S    0.025832   0.016624   0.033285  -0.038268   0.023675
   58  N  5  S   -0.469773  -0.029657  -0.147229   0.045556   0.971667
   59  N  5  X   -0.174615  -0.061259   0.202801   0.109375  -0.129298
   60  N  5  Y   -0.027225   0.137309  -0.025113   0.040333   0.000779
   61  N  5  Z   -0.351270   0.053389   0.052856   0.071476  -0.090974
   62  N  5  S    1.020567  -0.248515  -0.263629   0.850962  -2.228741
   63  N  5  X    0.336136  -0.285464   0.303639   0.343466   0.174618
   64  N  5  Y    0.062713   0.382829   0.044212   0.042991  -0.005389
   65  N  5  Z    0.644103   0.211262   0.168242   0.252337   0.301579
   66  H  6  S    0.232415  -0.016709  -0.054610   0.010485  -0.260054
   67  H  6  S   -0.738094  -0.484956   0.067989   0.974925  -0.245217
   68  H  7  S   -0.232415   0.016709   0.054610  -0.010485   0.260054
   69  H  7  S    0.738094   0.484956  -0.067989  -0.974925   0.245217
   70  H  8  S   -0.232415   0.016709   0.054610   0.010485  -0.260054
   71  H  8  S    0.738094   0.484956  -0.067989   0.974925  -0.245217
   72  H  9  S    0.232415  -0.016709  -0.054610  -0.010485   0.260054
   73  H  9  S   -0.738094  -0.484956   0.067989  -0.974925   0.245217
   74  H 10  S    0.224295   0.071237   0.056518   0.044493  -0.233238
   75  H 10  S   -0.480123   0.930542  -0.211556   1.111069  -0.348296
   76  H 11  S   -0.224295  -0.071237  -0.056518  -0.044493   0.233238
   77  H 11  S    0.480123  -0.930542   0.211556  -1.111069   0.348296
   78  H 12  S   -0.224295  -0.071237  -0.056518   0.044493  -0.233238
   79  H 12  S    0.480123  -0.930542   0.211556   1.111069  -0.348296
   80  H 13  S    0.224295   0.071237   0.056518  -0.044493   0.233238
   81  H 13  S   -0.480123   0.930542  -0.211556  -1.111069   0.348296
   82  H 14  S    0.279928  -0.034492  -0.057318   0.015223  -0.263460
   83  H 14  S   -0.929091  -0.004061   0.293796   0.479475  -0.167996
   84  H 15  S   -0.279928   0.034492   0.057318  -0.015223   0.263460
   85  H 15  S    0.929091   0.004061  -0.293796  -0.479475   0.167996
   86  H 16  S   -0.279928   0.034492   0.057318   0.015223  -0.263460
   87  H 16  S    0.929091   0.004061  -0.293796   0.479475  -0.167996
   88  H 17  S    0.279928  -0.034492  -0.057318  -0.015223   0.263460
   89  H 17  S   -0.929091  -0.004061   0.293796  -0.479475   0.167996

                     66         67         68         69         70
                   -0.1586     0.9038     0.9054     2.0589     0.8443
                     B3         B3         B3         B3         B3  
    1  CU 1  S   -0.000000   0.000000   0.000000   0.000000  -0.000000
    2  CU 1  S   -0.000000   0.000000   0.000000   0.000000  -0.000000
    3  CU 1  X    0.000928   0.015903   0.001964  -0.001080   0.004892
    4  CU 1  Y   -0.000000   0.000000   0.000000   0.000000  -0.000000
    5  CU 1  Z   -0.000000   0.000000   0.000000   0.000000  -0.000000
    6  CU 1  S   -0.000000   0.000000   0.000000   0.000000  -0.000000
    7  CU 1  X   -0.034419  -0.045519   0.014235   0.000949   0.101158
    8  CU 1  Y   -0.000000   0.000000   0.000000   0.000000  -0.000000
    9  CU 1  Z   -0.000000   0.000000   0.000000   0.000000  -0.000000
   10  CU 1  S   -0.000000   0.000000   0.000000   0.000000  -0.000000
   11  CU 1  X   -0.217934   0.068843   0.147000  -0.019794   0.822679
   12  CU 1  Y   -0.000000   0.000000   0.000000   0.000000  -0.000000
   13  CU 1  Z   -0.000000   0.000000   0.000000   0.000000  -0.000000
   14  CU 1  S   -0.000000   0.000000   0.000000   0.000000  -0.000000
   15  CU 1  X    1.580821   0.150019  -0.429380  -0.074970  -0.073253
   16  CU 1  Y   -0.000000   0.000000   0.000000   0.000000  -0.000000
   17  CU 1  Z   -0.000000   0.000000   0.000000   0.000000  -0.000000
   18  CU 1 XX   -0.000000   0.000000   0.000000   0.000000  -0.000000
   19  CU 1 YY   -0.000000   0.000000   0.000000   0.000000  -0.000000
   20  CU 1 ZZ   -0.000000   0.000000   0.000000   0.000000  -0.000000
   21  CU 1 XY   -0.000000   0.000000   0.000000   0.000000  -0.000000
   22  CU 1 XZ   -0.000000   0.000000   0.000000   0.000000  -0.000000
   23  CU 1 YZ    0.002506  -0.039488   0.047403  -0.772351  -0.005461
   24  CU 1 XX   -0.000000   0.000000   0.000000   0.000000  -0.000000
   25  CU 1 YY   -0.000000   0.000000   0.000000   0.000000  -0.000000
   26  CU 1 ZZ   -0.000000   0.000000   0.000000   0.000000  -0.000000
   27  CU 1 XY   -0.000000   0.000000   0.000000   0.000000  -0.000000
   28  CU 1 XZ   -0.000000   0.000000   0.000000   0.000000  -0.000000
   29  CU 1 YZ    0.001118   0.005846  -0.013222   1.019400  -0.005804
   30  N  2  S   -0.040983  -0.018621  -0.008302   0.000225   0.025973
   31  N  2  S    0.072344   0.067213   0.082827  -0.000687  -0.049294
   32  N  2  X   -0.066855   0.281775   0.216631  -0.003764  -0.183540
   33  N  2  Y   -0.004507  -0.349082   0.256752   0.074048  -0.193753
   34  N  2  Z   -0.006709   0.131569   0.278631  -0.004988   0.219878
   35  N  2  S    0.431767   0.108074  -0.088524   0.001847  -0.225176
   36  N  2  X   -0.090274  -0.572432  -0.241830   0.006631   0.611241
   37  N  2  Y   -0.014404   0.446222  -0.418379  -0.259756   0.177802
   38  N  2  Z   -0.044337  -0.218713  -0.274551   0.022805  -0.526439
   39  N  3  S    0.040983   0.018621   0.008302  -0.000225  -0.025973
   40  N  3  S   -0.072344  -0.067213  -0.082827   0.000687   0.049294
   41  N  3  X   -0.066855   0.281775   0.216631  -0.003764  -0.183540
   42  N  3  Y    0.004507   0.349082  -0.256752  -0.074048   0.193753
   43  N  3  Z   -0.006709   0.131569   0.278631  -0.004988   0.219878
   44  N  3  S   -0.431767  -0.108074   0.088524  -0.001847   0.225176
   45  N  3  X   -0.090274  -0.572432  -0.241830   0.006631   0.611241
   46  N  3  Y    0.014404  -0.446222   0.418379   0.259756  -0.177802
   47  N  3  Z   -0.044337  -0.218713  -0.274551   0.022805  -0.526439
   48  N  4  S   -0.040983  -0.018621  -0.008302   0.000225   0.025973
   49  N  4  S    0.072344   0.067213   0.082827  -0.000687  -0.049294
   50  N  4  X   -0.066855   0.281775   0.216631  -0.003764  -0.183540
   51  N  4  Y    0.004507   0.349082  -0.256752  -0.074048   0.193753
   52  N  4  Z    0.006709  -0.131569  -0.278631   0.004988  -0.219878
   53  N  4  S    0.431767   0.108074  -0.088524   0.001847  -0.225176
   54  N  4  X   -0.090274  -0.572432  -0.241830   0.006631   0.611241
   55  N  4  Y    0.014404  -0.446222   0.418379   0.259756  -0.177802
   56  N  4  Z    0.044337   0.218713   0.274551  -0.022805   0.526439
   57  N  5  S    0.040983   0.018621   0.008302  -0.000225  -0.025973
   58  N  5  S   -0.072344  -0.067213  -0.082827   0.000687   0.049294
   59  N  5  X   -0.066855   0.281775   0.216631  -0.003764  -0.183540
   60  N  5  Y   -0.004507  -0.349082   0.256752   0.074048  -0.193753
   61  N  5  Z    0.006709  -0.131569  -0.278631   0.004988  -0.219878
   62  N  5  S   -0.431767  -0.108074   0.088524  -0.001847   0.225176
   63  N  5  X   -0.090274  -0.572432  -0.241830   0.006631   0.611241
   64  N  5  Y   -0.014404   0.446222  -0.418379  -0.259756   0.177802
   65  N  5  Z    0.044337   0.218713   0.274551  -0.022805   0.526439
   66  H  6  S   -0.024060  -0.425749   0.023800  -0.057490   0.048829
   67  H  6  S   -0.031301   0.614735  -0.335695  -0.138019   0.384751
   68  H  7  S    0.024060   0.425749  -0.023800   0.057490  -0.048829
   69  H  7  S    0.031301  -0.614735   0.335695   0.138019  -0.384751
   70  H  8  S   -0.024060  -0.425749   0.023800  -0.057490   0.048829
   71  H  8  S   -0.031301   0.614735  -0.335695  -0.138019   0.384751
   72  H  9  S    0.024060   0.425749  -0.023800   0.057490  -0.048829
   73  H  9  S    0.031301  -0.614735   0.335695   0.138019  -0.384751
   74  H 10  S   -0.006850  -0.003557   0.243858   0.045330   0.508138
   75  H 10  S    0.030808  -0.516360  -0.434802   0.025265  -0.174756
   76  H 11  S    0.006850   0.003557  -0.243858  -0.045330  -0.508138
   77  H 11  S   -0.030808   0.516360   0.434802  -0.025265   0.174756
   78  H 12  S   -0.006850  -0.003557   0.243858   0.045330   0.508138
   79  H 12  S    0.030808  -0.516360  -0.434802   0.025265  -0.174756
   80  H 13  S    0.006850   0.003557  -0.243858  -0.045330  -0.508138
   81  H 13  S   -0.030808   0.516360   0.434802  -0.025265   0.174756
   82  H 14  S   -0.030018   0.012574  -0.453128   0.018319   0.156171
   83  H 14  S   -0.041566  -0.033303   0.802065   0.066038   0.134414
   84  H 15  S    0.030018  -0.012574   0.453128  -0.018319  -0.156171
   85  H 15  S    0.041566   0.033303  -0.802065  -0.066038  -0.134414
   86  H 16  S   -0.030018   0.012574  -0.453128   0.018319   0.156171
   87  H 16  S   -0.041566  -0.033303   0.802065   0.066038   0.134414
   88  H 17  S    0.030018  -0.012574   0.453128  -0.018319  -0.156171
   89  H 17  S    0.041566   0.033303  -0.802065  -0.066038  -0.134414

                     71         72         73         74         75
                    0.7003     0.5499     1.0327     0.3049     1.2653
                     B3         B3         B3         B3         B2  
    1  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
    2  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
    3  CU 1  X    0.047713  -0.017810  -0.003977   0.115983   0.000000
    4  CU 1  Y   -0.000000  -0.000000  -0.000000  -0.000000   0.000787
    5  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
    6  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
    7  CU 1  X    0.029433   0.006361   0.043267  -0.099744   0.000000
    8  CU 1  Y   -0.000000  -0.000000  -0.000000  -0.000000   0.001247
    9  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   10  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   11  CU 1  X    1.359612  -0.382400   0.203013   2.068527   0.000000
   12  CU 1  Y   -0.000000  -0.000000  -0.000000  -0.000000   0.027481
   13  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   14  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   15  CU 1  X    0.462408   0.253831   1.284295  -1.048507   0.000000
   16  CU 1  Y   -0.000000  -0.000000  -0.000000  -0.000000  -0.077740
   17  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   18  CU 1 XX   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   19  CU 1 YY   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   20  CU 1 ZZ   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   21  CU 1 XY   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   22  CU 1 XZ   -0.000000  -0.000000  -0.000000  -0.000000   0.262316
   23  CU 1 YZ   -0.026247  -0.136260  -0.009093  -0.014712   0.000000
   24  CU 1 XX   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   25  CU 1 YY   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   26  CU 1 ZZ   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   27  CU 1 XY   -0.000000  -0.000000  -0.000000  -0.000000   0.000000
   28  CU 1 XZ   -0.000000  -0.000000  -0.000000  -0.000000  -0.173012
   29  CU 1 YZ    0.013088   0.019409   0.004247  -0.000666   0.000000
   30  N  2  S   -0.000298   0.005795  -0.025832  -0.033285  -0.001324
   31  N  2  S    0.006429  -0.032414   0.469773   0.147229  -0.837679
   32  N  2  X    0.073739   0.043869  -0.351270   0.052856  -0.096698
   33  N  2  Y    0.089732  -0.232333  -0.027225  -0.025113   0.018106
   34  N  2  Z    0.285190   0.037077   0.174615  -0.202801   0.096698
   35  N  2  S    0.069978  -0.056332  -1.020567   0.263629   1.579039
   36  N  2  X   -0.098165   0.043497   0.644103   0.168242  -0.101509
   37  N  2  Y    0.046916   0.628452   0.062713   0.044212  -0.032832
   38  N  2  Z   -0.950474   0.141107  -0.336136  -0.303639   0.101509
   39  N  3  S    0.000298  -0.005795   0.025832   0.033285  -0.001324
   40  N  3  S   -0.006429   0.032414  -0.469773  -0.147229  -0.837679
   41  N  3  X    0.073739   0.043869  -0.351270   0.052856   0.096698
   42  N  3  Y   -0.089732   0.232333   0.027225   0.025113   0.018106
   43  N  3  Z    0.285190   0.037077   0.174615  -0.202801  -0.096698
   44  N  3  S   -0.069978   0.056332   1.020567  -0.263629   1.579039
   45  N  3  X   -0.098165   0.043497   0.644103   0.168242   0.101509
   46  N  3  Y   -0.046916  -0.628452  -0.062713  -0.044212  -0.032832
   47  N  3  Z   -0.950474   0.141107  -0.336136  -0.303639  -0.101509
   48  N  4  S   -0.000298   0.005795  -0.025832  -0.033285   0.001324
   49  N  4  S    0.006429  -0.032414   0.469773   0.147229   0.837679
   50  N  4  X    0.073739   0.043869  -0.351270   0.052856   0.096698
   51  N  4  Y   -0.089732   0.232333   0.027225   0.025113   0.018106
   52  N  4  Z   -0.285190  -0.037077  -0.174615   0.202801   0.096698
   53  N  4  S    0.069978  -0.056332  -1.020567   0.263629  -1.579039
   54  N  4  X   -0.098165   0.043497   0.644103   0.168242   0.101509
   55  N  4  Y   -0.046916  -0.628452  -0.062713  -0.044212  -0.032832
   56  N  4  Z    0.950474  -0.141107   0.336136   0.303639   0.101509
   57  N  5  S    0.000298  -0.005795   0.025832   0.033285   0.001324
   58  N  5  S   -0.006429   0.032414  -0.469773  -0.147229   0.837679
   59  N  5  X    0.073739   0.043869  -0.351270   0.052856  -0.096698
   60  N  5  Y    0.089732  -0.232333  -0.027225  -0.025113   0.018106
   61  N  5  Z   -0.285190  -0.037077  -0.174615   0.202801  -0.096698
   62  N  5  S   -0.069978   0.056332   1.020567  -0.263629  -1.579039
   63  N  5  X   -0.098165   0.043497   0.644103   0.168242  -0.101509
   64  N  5  Y    0.046916   0.628452   0.062713   0.044212  -0.032832
   65  N  5  Z    0.950474  -0.141107   0.336136   0.303639  -0.101509
   66  H  6  S    0.233847   0.383744  -0.232415   0.054610  -0.193864
   67  H  6  S    0.139328   0.015713   0.738094  -0.067989  -0.343441
   68  H  7  S   -0.233847  -0.383744   0.232415  -0.054610  -0.193864
   69  H  7  S   -0.139328  -0.015713  -0.738094   0.067989  -0.343441
   70  H  8  S    0.233847   0.383744  -0.232415   0.054610   0.193864
   71  H  8  S    0.139328   0.015713   0.738094  -0.067989   0.343441
   72  H  9  S   -0.233847  -0.383744   0.232415  -0.054610   0.193864
   73  H  9  S   -0.139328  -0.015713  -0.738094   0.067989   0.343441
   74  H 10  S   -0.273649  -0.088306  -0.279928   0.057318  -0.251955
   75  H 10  S    0.152506   0.103169   0.929091  -0.293796  -0.193200
   76  H 11  S    0.273649   0.088306   0.279928  -0.057318  -0.251955
   77  H 11  S   -0.152506  -0.103169  -0.929091   0.293796  -0.193200
   78  H 12  S   -0.273649  -0.088306  -0.279928   0.057318   0.251955
   79  H 12  S    0.152506   0.103169   0.929091  -0.293796   0.193200
   80  H 13  S    0.273649   0.088306   0.279928  -0.057318   0.251955
   81  H 13  S   -0.152506  -0.103169  -0.929091   0.293796   0.193200
   82  H 14  S    0.289515  -0.301579  -0.224295  -0.056518  -0.251955
   83  H 14  S    0.201563  -0.027714   0.480123   0.211556  -0.193200
   84  H 15  S   -0.289515   0.301579   0.224295   0.056518  -0.251955
   85  H 15  S   -0.201563   0.027714  -0.480123  -0.211556  -0.193200
   86  H 16  S    0.289515  -0.301579  -0.224295  -0.056518   0.251955
   87  H 16  S    0.201563  -0.027714   0.480123   0.211556   0.193200
   88  H 17  S   -0.289515   0.301579   0.224295   0.056518   0.251955
   89  H 17  S   -0.201563   0.027714  -0.480123  -0.211556   0.193200

                     76         77         78         79         80
                    0.1251     0.8759     2.2122    -0.0531     0.6970
                     B2         B2         B2         B2         B2  
    1  CU 1  S    0.000000  -0.000000  -0.000000   0.000000  -0.000000
    2  CU 1  S    0.000000  -0.000000  -0.000000   0.000000  -0.000000
    3  CU 1  X    0.000000  -0.000000  -0.000000   0.000000  -0.000000
    4  CU 1  Y    0.079292  -0.000000   0.001604   0.049851  -0.029266
    5  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000  -0.000000
    6  CU 1  S    0.000000  -0.000000  -0.000000   0.000000  -0.000000
    7  CU 1  X    0.000000  -0.000000  -0.000000   0.000000  -0.000000
    8  CU 1  Y   -0.089507  -0.000000   0.000003  -0.083230   0.023887
    9  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   10  CU 1  S    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   11  CU 1  X    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   12  CU 1  Y    1.251780  -0.000000   0.038661   0.588631  -0.541821
   13  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   14  CU 1  S    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   15  CU 1  X    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   16  CU 1  Y   -1.237309  -0.000000  -0.045602  -0.371209  -0.243828
   17  CU 1  Z    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   18  CU 1 XX    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   19  CU 1 YY    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   20  CU 1 ZZ    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   21  CU 1 XY    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   22  CU 1 XZ    0.003956  -0.000000  -0.723824   0.012673   0.002823
   23  CU 1 YZ    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   24  CU 1 XX    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   25  CU 1 YY    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   26  CU 1 ZZ    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   27  CU 1 XY    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   28  CU 1 XZ   -0.001342  -0.000000   1.132468   0.005448   0.041717
   29  CU 1 YZ    0.000000  -0.000000  -0.000000   0.000000  -0.000000
   30  N  2  S    0.005546  -0.000000  -0.015764   0.028578   0.000452
   31  N  2  S    0.000397  -0.000000  -0.359964  -0.036729   0.071400
   32  N  2  X    0.022544  -0.349302  -0.046387   0.040697  -0.110325
   33  N  2  Y   -0.165364  -0.000000   0.012868   0.090492  -0.193828
   34  N  2  Z   -0.022544  -0.349302   0.046387  -0.040697   0.110325
   35  N  2  S   -0.147869  -0.000000   0.700542  -0.465708  -0.193191
   36  N  2  X    0.034017   0.448630   0.140871   0.100069   0.181627
   37  N  2  Y   -0.411875  -0.000000  -0.048787   0.336887   0.718762
   38  N  2  Z   -0.034017   0.448630  -0.140871  -0.100069  -0.181627
   39  N  3  S    0.005546  -0.000000  -0.015764   0.028578   0.000452
   40  N  3  S    0.000397  -0.000000  -0.359964  -0.036729   0.071400
   41  N  3  X   -0.022544   0.349302   0.046387  -0.040697   0.110325
   42  N  3  Y   -0.165364  -0.000000   0.012868   0.090492  -0.193828
   43  N  3  Z    0.022544   0.349302  -0.046387   0.040697  -0.110325
   44  N  3  S   -0.147869  -0.000000   0.700542  -0.465708  -0.193191
   45  N  3  X   -0.034017  -0.448630  -0.140871  -0.100069  -0.181627
   46  N  3  Y   -0.411875  -0.000000  -0.048787   0.336887   0.718762
   47  N  3  Z    0.034017  -0.448630   0.140871   0.100069   0.181627
   48  N  4  S   -0.005546  -0.000000   0.015764  -0.028578  -0.000452
   49  N  4  S   -0.000397  -0.000000   0.359964   0.036729  -0.071400
   50  N  4  X   -0.022544   0.349302   0.046387  -0.040697   0.110325
   51  N  4  Y   -0.165364  -0.000000   0.012868   0.090492  -0.193828
   52  N  4  Z   -0.022544  -0.349302   0.046387  -0.040697   0.110325
   53  N  4  S    0.147869  -0.000000  -0.700542   0.465708   0.193191
   54  N  4  X   -0.034017  -0.448630  -0.140871  -0.100069  -0.181627
   55  N  4  Y   -0.411875  -0.000000  -0.048787   0.336887   0.718762
   56  N  4  Z   -0.034017   0.448630  -0.140871  -0.100069  -0.181627
   57  N  5  S   -0.005546  -0.000000   0.015764  -0.028578  -0.000452
   58  N  5  S   -0.000397  -0.000000   0.359964   0.036729  -0.071400
   59  N  5  X    0.022544  -0.349302  -0.046387   0.040697  -0.110325
   60  N  5  Y   -0.165364  -0.000000   0.012868   0.090492  -0.193828
   61  N  5  Z    0.022544   0.349302  -0.046387   0.040697  -0.110325
   62  N  5  S    0.147869  -0.000000  -0.700542   0.465708   0.193191
   63  N  5  X    0.034017   0.448630   0.140871   0.100069   0.181627
   64  N  5  Y   -0.411875  -0.000000  -0.048787   0.336887   0.718762
   65  N  5  Z    0.034017  -0.448630   0.140871   0.100069   0.181627
   66  H  6  S    0.000440  -0.000000  -0.090154   0.076919   0.463674
   67  H  6  S   -0.712982  -0.000000  -0.119186   0.759641  -0.004261
   68  H  7  S    0.000440  -0.000000  -0.090154   0.076919   0.463674
   69  H  7  S   -0.712982  -0.000000  -0.119186   0.759641  -0.004261
   70  H  8  S   -0.000440  -0.000000   0.090154  -0.076919  -0.463674
   71  H  8  S    0.712982  -0.000000   0.119186  -0.759641   0.004261
   72  H  9  S   -0.000440  -0.000000   0.090154  -0.076919  -0.463674
   73  H  9  S    0.712982  -0.000000   0.119186  -0.759641   0.004261
   74  H 10  S    0.008637  -0.300829  -0.100134  -0.018676  -0.189386
   75  H 10  S    0.489172   0.636402  -0.016911   0.000940   0.094983
   76  H 11  S    0.008637  -0.300829  -0.100134  -0.018676  -0.189386
   77  H 11  S    0.489172   0.636402  -0.016911   0.000940   0.094983
   78  H 12  S   -0.008637   0.300829   0.100134   0.018676   0.189386
   79  H 12  S   -0.489172  -0.636402   0.016911  -0.000940  -0.094983
   80  H 13  S   -0.008637   0.300829   0.100134   0.018676   0.189386
   81  H 13  S   -0.489172  -0.636402   0.016911  -0.000940  -0.094983
   82  H 14  S    0.008637   0.300829  -0.100134  -0.018676  -0.189386
   83  H 14  S    0.489172  -0.636402  -0.016911   0.000940   0.094983
   84  H 15  S    0.008637   0.300829  -0.100134  -0.018676  -0.189386
   85  H 15  S    0.489172  -0.636402  -0.016911   0.000940   0.094983
   86  H 16  S   -0.008637  -0.300829   0.100134   0.018676   0.189386
   87  H 16  S   -0.489172   0.636402   0.016911  -0.000940  -0.094983
   88  H 17  S   -0.008637  -0.300829   0.100134   0.018676   0.189386
   89  H 17  S   -0.489172   0.636402   0.016911  -0.000940  -0.094983

                     81         82         83         84         85
                   -0.1956     0.8476     0.9215     0.9039     0.9733
                     B2         B2         B2         B2         B2  
    1  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    2  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    3  CU 1  X   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    4  CU 1  Y    0.036182  -0.003896  -0.000000  -0.010732  -0.016306
    5  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    6  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    7  CU 1  X   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    8  CU 1  Y   -0.097776   0.009354  -0.000000  -0.006238   0.002440
    9  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   10  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   11  CU 1  X   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   12  CU 1  Y    0.156412  -0.028055  -0.000000  -0.304811  -0.378088
   13  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   14  CU 1  S   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   15  CU 1  X   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   16  CU 1  Y    1.037395  -0.141767  -0.000000   0.257500   0.178433
   17  CU 1  Z   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   18  CU 1 XX   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   19  CU 1 YY   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   20  CU 1 ZZ   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   21  CU 1 XY   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   22  CU 1 XZ   -0.000176  -0.038268  -0.000000   0.003316  -0.034556
   23  CU 1 YZ   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   24  CU 1 XX   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   25  CU 1 YY   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   26  CU 1 ZZ   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   27  CU 1 XY   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   28  CU 1 XZ   -0.000250  -0.110217  -0.000000  -0.024697  -0.039288
   29  CU 1 YZ   -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   30  N  2  S    0.000578  -0.033546  -0.000000  -0.028143   0.018621
   31  N  2  S   -0.001922   0.110648  -0.000000   0.224666  -0.392352
   32  N  2  X   -0.000312   0.234881  -0.185117  -0.052130   0.263127
   33  N  2  Y   -0.068458   0.135540  -0.000000  -0.394686  -0.283660
   34  N  2  Z    0.000312  -0.234881  -0.185117   0.052130  -0.263127
   35  N  2  S   -0.001109   0.279461  -0.000000  -0.200578   0.887899
   36  N  2  X   -0.001677  -0.506571   0.574526  -0.040570  -0.412534
   37  N  2  Y   -0.054053  -0.046427  -0.000000   0.567200   0.587114
   38  N  2  Z    0.001677   0.506571   0.574526   0.040570   0.412534
   39  N  3  S    0.000578  -0.033546  -0.000000  -0.028143   0.018621
   40  N  3  S   -0.001922   0.110648  -0.000000   0.224666  -0.392352
   41  N  3  X    0.000312  -0.234881   0.185117   0.052130  -0.263127
   42  N  3  Y   -0.068458   0.135540  -0.000000  -0.394686  -0.283660
   43  N  3  Z   -0.000312   0.234881   0.185117  -0.052130   0.263127
   44  N  3  S   -0.001109   0.279461  -0.000000  -0.200578   0.887899
   45  N  3  X    0.001677   0.506571  -0.574526   0.040570   0.412534
   46  N  3  Y   -0.054053  -0.046427  -0.000000   0.567200   0.587114
   47  N  3  Z   -0.001677  -0.506571  -0.574526  -0.040570  -0.412534
   48  N  4  S   -0.000578   0.033546  -0.000000   0.028143  -0.018621
   49  N  4  S    0.001922  -0.110648  -0.000000  -0.224666   0.392352
   50  N  4  X    0.000312  -0.234881   0.185117   0.052130  -0.263127
   51  N  4  Y   -0.068458   0.135540  -0.000000  -0.394686  -0.283660
   52  N  4  Z    0.000312  -0.234881  -0.185117   0.052130  -0.263127
   53  N  4  S    0.001109  -0.279461  -0.000000   0.200578  -0.887899
   54  N  4  X    0.001677   0.506571  -0.574526   0.040570   0.412534
   55  N  4  Y   -0.054053  -0.046427  -0.000000   0.567200   0.587114
   56  N  4  Z    0.001677   0.506571   0.574526   0.040570   0.412534
   57  N  5  S   -0.000578   0.033546  -0.000000   0.028143  -0.018621
   58  N  5  S    0.001922  -0.110648  -0.000000  -0.224666   0.392352
   59  N  5  X   -0.000312   0.234881  -0.185117  -0.052130   0.263127
   60  N  5  Y   -0.068458   0.135540  -0.000000  -0.394686  -0.283660
   61  N  5  Z   -0.000312   0.234881   0.185117  -0.052130   0.263127
   62  N  5  S    0.001109  -0.279461  -0.000000   0.200578  -0.887899
   63  N  5  X   -0.001677  -0.506571   0.574526  -0.040570  -0.412534
   64  N  5  Y   -0.054053  -0.046427  -0.000000   0.567200   0.587114
   65  N  5  Z   -0.001677  -0.506571  -0.574526  -0.040570  -0.412534
   66  H  6  S    0.046668  -0.007825  -0.000000  -0.496006   0.106639
   67  H  6  S    0.118988  -0.343508  -0.000000   0.801193   0.065327
   68  H  7  S    0.046668  -0.007825  -0.000000  -0.496006   0.106639
   69  H  7  S    0.118988  -0.343508  -0.000000   0.801193   0.065327
   70  H  8  S   -0.046668   0.007825  -0.000000   0.496006  -0.106639
   71  H  8  S   -0.118988   0.343508  -0.000000  -0.801193  -0.065327
   72  H  9  S   -0.046668   0.007825  -0.000000   0.496006  -0.106639
   73  H  9  S   -0.118988   0.343508  -0.000000  -0.801193  -0.065327
   74  H 10  S   -0.023828  -0.358311   0.420408  -0.095564   0.199697
   75  H 10  S   -0.059941   0.058459  -0.114185  -0.188732  -0.682024
   76  H 11  S   -0.023828  -0.358311   0.420408  -0.095564   0.199697
   77  H 11  S   -0.059941   0.058459  -0.114185  -0.188732  -0.682024
   78  H 12  S    0.023828   0.358311  -0.420408   0.095564  -0.199697
   79  H 12  S    0.059941  -0.058459   0.114185   0.188732   0.682024
   80  H 13  S    0.023828   0.358311  -0.420408   0.095564  -0.199697
   81  H 13  S    0.059941  -0.058459   0.114185   0.188732   0.682024
   82  H 14  S   -0.023828  -0.358311  -0.420408  -0.095564   0.199697
   83  H 14  S   -0.059941   0.058459   0.114185  -0.188732  -0.682024
   84  H 15  S   -0.023828  -0.358311  -0.420408  -0.095564   0.199697
   85  H 15  S   -0.059941   0.058459   0.114185  -0.188732  -0.682024
   86  H 16  S    0.023828   0.358311   0.420408   0.095564  -0.199697
   87  H 16  S    0.059941  -0.058459  -0.114185   0.188732   0.682024
   88  H 17  S    0.023828   0.358311   0.420408   0.095564  -0.199697
   89  H 17  S    0.059941  -0.058459  -0.114185   0.188732   0.682024

                     86         87
                   -0.0235    -0.0007
                     B2         B2  
    1  CU 1  S    0.000000  -0.000000
    2  CU 1  S    0.000000  -0.000000
    3  CU 1  X    0.000000  -0.000000
    4  CU 1  Y    0.043158  -0.000000
    5  CU 1  Z    0.000000  -0.000000
    6  CU 1  S    0.000000  -0.000000
    7  CU 1  X    0.000000  -0.000000
    8  CU 1  Y   -0.066890  -0.000000
    9  CU 1  Z    0.000000  -0.000000
   10  CU 1  S    0.000000  -0.000000
   11  CU 1  X    0.000000  -0.000000
   12  CU 1  Y    0.548086  -0.000000
   13  CU 1  Z    0.000000  -0.000000
   14  CU 1  S    0.000000  -0.000000
   15  CU 1  X    0.000000  -0.000000
   16  CU 1  Y   -0.364901  -0.000000
   17  CU 1  Z    0.000000  -0.000000
   18  CU 1 XX    0.000000  -0.000000
   19  CU 1 YY    0.000000  -0.000000
   20  CU 1 ZZ    0.000000  -0.000000
   21  CU 1 XY    0.000000  -0.000000
   22  CU 1 XZ   -0.022460  -0.000000
   23  CU 1 YZ    0.000000  -0.000000
   24  CU 1 XX    0.000000  -0.000000
   25  CU 1 YY    0.000000  -0.000000
   26  CU 1 ZZ    0.000000  -0.000000
   27  CU 1 XY    0.000000  -0.000000
   28  CU 1 XZ   -0.008159  -0.000000
   29  CU 1 YZ    0.000000  -0.000000
   30  N  2  S   -0.044186  -0.000000
   31  N  2  S    0.049542  -0.000000
   32  N  2  X   -0.076388   0.112023
   33  N  2  Y    0.046283  -0.000000
   34  N  2  Z    0.076388   0.112023
   35  N  2  S    0.790602  -0.000000
   36  N  2  X   -0.178887   0.398381
   37  N  2  Y    0.155592  -0.000000
   38  N  2  Z    0.178887   0.398381
   39  N  3  S   -0.044186  -0.000000
   40  N  3  S    0.049542  -0.000000
   41  N  3  X    0.076388  -0.112023
   42  N  3  Y    0.046283  -0.000000
   43  N  3  Z   -0.076388  -0.112023
   44  N  3  S    0.790602  -0.000000
   45  N  3  X    0.178887  -0.398381
   46  N  3  Y    0.155592  -0.000000
   47  N  3  Z   -0.178887  -0.398381
   48  N  4  S    0.044186  -0.000000
   49  N  4  S   -0.049542  -0.000000
   50  N  4  X    0.076388  -0.112023
   51  N  4  Y    0.046283  -0.000000
   52  N  4  Z    0.076388   0.112023
   53  N  4  S   -0.790602  -0.000000
   54  N  4  X    0.178887  -0.398381
   55  N  4  Y    0.155592  -0.000000
   56  N  4  Z    0.178887   0.398381
   57  N  5  S    0.044186  -0.000000
   58  N  5  S   -0.049542  -0.000000
   59  N  5  X   -0.076388   0.112023
   60  N  5  Y    0.046283  -0.000000
   61  N  5  Z   -0.076388  -0.112023
   62  N  5  S   -0.790602  -0.000000
   63  N  5  X   -0.178887   0.398381
   64  N  5  Y    0.155592  -0.000000
   65  N  5  Z   -0.178887  -0.398381
   66  H  6  S    0.004753  -0.000000
   67  H  6  S   -0.189887  -0.000000
   68  H  7  S    0.004753  -0.000000
   69  H  7  S   -0.189887  -0.000000
   70  H  8  S   -0.004753  -0.000000
   71  H  8  S    0.189887  -0.000000
   72  H  9  S   -0.004753  -0.000000
   73  H  9  S    0.189887  -0.000000
   74  H 10  S   -0.036120   0.061695
   75  H 10  S   -0.569669   0.771177
   76  H 11  S   -0.036120   0.061695
   77  H 11  S   -0.569669   0.771177
   78  H 12  S    0.036120  -0.061695
   79  H 12  S    0.569669  -0.771177
   80  H 13  S    0.036120  -0.061695
   81  H 13  S    0.569669  -0.771177
   82  H 14  S   -0.036120  -0.061695
   83  H 14  S   -0.569669  -0.771177
   84  H 15  S   -0.036120  -0.061695
   85  H 15  S   -0.569669  -0.771177
   86  H 16  S    0.036120   0.061695
   87  H 16  S    0.569669   0.771177
   88  H 17  S    0.036120   0.061695
   89  H 17  S    0.569669   0.771177
 ...... END OF ROHF CALCULATION ......
 STEP CPU TIME =     0.12 TOTAL CPU TIME =        0.6 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.6 SECONDS, CPU UTILIZATION IS  98.33%

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

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -3411.8569756487
                TWO ELECTRON ENERGY =    1123.6869727503
           NUCLEAR REPULSION ENERGY =     425.1940993151
                                      ------------------
                       TOTAL ENERGY =   -1862.9759035833

 ELECTRON-ELECTRON POTENTIAL ENERGY =    1123.6869727503
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -5274.7488533722
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     425.1940993151
                                      ------------------
             TOTAL POTENTIAL ENERGY =   -3725.8677813068
               TOTAL KINETIC ENERGY =    1862.8918777235
                 VIRIAL RATIO (V/T) =       2.0000451051

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

     ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             2.000005   1.999909   1.999972   1.999972   1.999998
    2            -0.000002   0.000026   0.000008   0.000008   0.000001
    3            -0.000002   0.000026   0.000008   0.000008   0.000001
    4            -0.000002   0.000026   0.000008   0.000008   0.000001
    5            -0.000002   0.000026   0.000008   0.000008   0.000001
    6             0.000000  -0.000001  -0.000000  -0.000000  -0.000000
    7             0.000000  -0.000001  -0.000000  -0.000000  -0.000000
    8             0.000000  -0.000001  -0.000000  -0.000000  -0.000000
    9             0.000000  -0.000001  -0.000000  -0.000000  -0.000000
   10             0.000000  -0.000001   0.000000  -0.000000  -0.000000
   11             0.000000  -0.000001   0.000000  -0.000000  -0.000000
   12             0.000000  -0.000001   0.000000  -0.000000  -0.000000
   13             0.000000  -0.000001   0.000000  -0.000000  -0.000000
   14             0.000000  -0.000001  -0.000000   0.000000  -0.000000
   15             0.000000  -0.000001  -0.000000   0.000000  -0.000000
   16             0.000000  -0.000001  -0.000000   0.000000  -0.000000
   17             0.000000  -0.000001  -0.000000   0.000000  -0.000000

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.000030   0.000163   0.000163   0.000003   2.000022
    2             0.499655   0.499555   0.499555   0.499700   0.000043
    3             0.499655   0.499555   0.499555   0.499700   0.000043
    4             0.499655   0.499555   0.499555   0.499700   0.000043
    5             0.499655   0.499555   0.499555   0.499700   0.000043
    6             0.000111   0.000136   0.000136   0.000104  -0.000016
    7             0.000111   0.000136   0.000136   0.000104  -0.000016
    8             0.000111   0.000136   0.000136   0.000104  -0.000016
    9             0.000111   0.000136   0.000136   0.000104  -0.000016
   10             0.000113   0.000113   0.000155   0.000098  -0.000016
   11             0.000113   0.000113   0.000155   0.000098  -0.000016
   12             0.000113   0.000113   0.000155   0.000098  -0.000016
   13             0.000113   0.000113   0.000155   0.000098  -0.000016
   14             0.000113   0.000155   0.000113   0.000098  -0.000016
   15             0.000113   0.000155   0.000113   0.000098  -0.000016
   16             0.000113   0.000155   0.000113   0.000098  -0.000016
   17             0.000113   0.000155   0.000113   0.000098  -0.000016

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             1.997283   1.997283   1.999976   0.035049   0.042659
    2             0.000733   0.000733   0.000006   0.416382   0.421971
    3             0.000733   0.000733   0.000006   0.416382   0.421971
    4             0.000733   0.000733   0.000006   0.416382   0.421971
    5             0.000733   0.000733   0.000006   0.416382   0.421971
    6            -0.000011  -0.000011  -0.000000   0.023398   0.021870
    7            -0.000011  -0.000011  -0.000000   0.023398   0.021870
    8            -0.000011  -0.000011  -0.000000   0.023398   0.021870
    9            -0.000011  -0.000011  -0.000000   0.023398   0.021870
   10            -0.000047   0.000004   0.000000   0.025729   0.022266
   11            -0.000047   0.000004   0.000000   0.025729   0.022266
   12            -0.000047   0.000004   0.000000   0.025729   0.022266
   13            -0.000047   0.000004   0.000000   0.025729   0.022266
   14             0.000004  -0.000047   0.000000   0.025729   0.023228
   15             0.000004  -0.000047   0.000000   0.025729   0.023228
   16             0.000004  -0.000047   0.000000   0.025729   0.023228
   17             0.000004  -0.000047   0.000000   0.025729   0.023228

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.042659   0.005468   1.016272   0.017154   0.012355
    2             0.421971   0.418478   0.185494   0.336945   0.337034
    3             0.421971   0.418478   0.185494   0.336945   0.337034
    4             0.421971   0.418478   0.185494   0.336945   0.337034
    5             0.421971   0.418478   0.185494   0.336945   0.337034
    6             0.021870   0.027724   0.000000   0.105308   0.000238
    7             0.021870   0.027724   0.000000   0.105308   0.000238
    8             0.021870   0.027724   0.000000   0.105308   0.000238
    9             0.021870   0.027724   0.000000   0.105308   0.000238
   10             0.023228   0.026215   0.030219   0.026729   0.072016
   11             0.023228   0.026215   0.030219   0.026729   0.072016
   12             0.023228   0.026215   0.030219   0.026729   0.072016
   13             0.023228   0.026215   0.030219   0.026729   0.072016
   14             0.022266   0.026215   0.030219   0.026729   0.087624
   15             0.022266   0.026215   0.030219   0.026729   0.087624
   16             0.022266   0.026215   0.030219   0.026729   0.087624
   17             0.022266   0.026215   0.030219   0.026729   0.087624

                     21         22         23         24         25

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.012355   0.630662   0.630662   0.073354   0.000000
    2             0.337034   0.242636   0.242636   0.323922   0.331116
    3             0.337034   0.242636   0.242636   0.323922   0.331116
    4             0.337034   0.242636   0.242636   0.323922   0.331116
    5             0.337034   0.242636   0.242636   0.323922   0.331116
    6             0.000238   0.066243   0.066243   0.113824   0.000000
    7             0.000238   0.066243   0.066243   0.113824   0.000000
    8             0.000238   0.066243   0.066243   0.113824   0.000000
    9             0.000238   0.066243   0.066243   0.113824   0.000000
   10             0.087624   0.019259   0.014197   0.021958   0.084442
   11             0.087624   0.019259   0.014197   0.021958   0.084442
   12             0.087624   0.019259   0.014197   0.021958   0.084442
   13             0.087624   0.019259   0.014197   0.021958   0.084442
   14             0.072016   0.014197   0.019259   0.021958   0.084442
   15             0.072016   0.014197   0.019259   0.021958   0.084442
   16             0.072016   0.014197   0.019259   0.021958   0.084442
   17             0.072016   0.014197   0.019259   0.021958   0.084442

                     26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             1.095774   0.145917   0.108415   0.108415   1.353467
    2             0.204318   0.439455   0.444760   0.444760   0.094452
    3             0.204318   0.439455   0.444760   0.444760   0.094452
    4             0.204318   0.439455   0.444760   0.444760   0.094452
    5             0.204318   0.439455   0.444760   0.444760   0.094452
    6             0.000856   0.008029   0.007107   0.007107   0.044039
    7             0.000856   0.008029   0.007107   0.007107   0.044039
    8             0.000856   0.008029   0.007107   0.007107   0.044039
    9             0.000856   0.008029   0.007107   0.007107   0.044039
   10             0.010441   0.008019   0.020262   0.000767   0.009721
   11             0.010441   0.008019   0.020262   0.000767   0.009721
   12             0.010441   0.008019   0.020262   0.000767   0.009721
   13             0.010441   0.008019   0.020262   0.000767   0.009721
   14             0.010441   0.008019   0.000767   0.020262   0.013420
   15             0.010441   0.008019   0.000767   0.020262   0.013420
   16             0.010441   0.008019   0.000767   0.020262   0.013420
   17             0.010441   0.008019   0.000767   0.020262   0.013420

                     31         32         33         34

                  2.000000   2.000000   2.000000   1.000000

    1             1.353467   0.968895   1.091817   0.931917
    2             0.094452   0.152560   0.215338   0.016512
    3             0.094452   0.152560   0.215338   0.016512
    4             0.094452   0.152560   0.215338   0.016512
    5             0.094452   0.152560   0.215338   0.016512
    6             0.044039   0.000000   0.003792   0.000143
    7             0.044039   0.000000   0.003792   0.000143
    8             0.044039   0.000000   0.003792   0.000143
    9             0.044039   0.000000   0.003792   0.000143
   10             0.013420   0.052608   0.003958   0.000183
   11             0.013420   0.052608   0.003958   0.000183
   12             0.013420   0.052608   0.003958   0.000183
   13             0.013420   0.052608   0.003958   0.000183
   14             0.009721   0.052608   0.003958   0.000183
   15             0.009721   0.052608   0.003958   0.000183
   16             0.009721   0.052608   0.003958   0.000183
   17             0.009721   0.052608   0.003958   0.000183

          MULLIKEN SPHERICAL HARMONIC POPULATIONS
       ATOM           S       P       D      F      G      H      I    TOTAL
    1 CU            3.17    6.16    4.97   0.00   0.00   0.00   0.00   14.30
    2 N             1.87    2.20    0.00   0.00   0.00   0.00   0.00    4.07
    3 N             1.87    2.20    0.00   0.00   0.00   0.00   0.00    4.07
    4 N             1.87    2.20    0.00   0.00   0.00   0.00   0.00    4.07
    5 N             1.87    2.20    0.00   0.00   0.00   0.00   0.00    4.07
    6 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
    7 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
    8 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
    9 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
   10 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   11 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   12 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   13 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   14 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   15 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   16 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   17 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29

          MULLIKEN SPHERICAL HARMONIC POPULATIONS
       ATOM           S       P       D      F      G      H      I    TOTAL
    1 CU            3.17    6.16    4.03   0.00   0.00   0.00   0.00   13.37
    2 N             1.87    2.19    0.00   0.00   0.00   0.00   0.00    4.05
    3 N             1.87    2.19    0.00   0.00   0.00   0.00   0.00    4.05
    4 N             1.87    2.19    0.00   0.00   0.00   0.00   0.00    4.05
    5 N             1.87    2.19    0.00   0.00   0.00   0.00   0.00    4.05
    6 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
    7 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
    8 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
    9 H             0.28    0.00    0.00   0.00   0.00   0.00   0.00    0.28
   10 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   11 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   12 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   13 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   14 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   15 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   16 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29
   17 H             0.29    0.00    0.00   0.00   0.00   0.00   0.00    0.29

     ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
       ATOM         MULL.POP.                    LOW.POP.
    1 CU            0.931917                     0.922796
    2 N             0.016512                     0.018990
    3 N             0.016512                     0.018990
    4 N             0.016512                     0.018990
    5 N             0.016512                     0.018990
    6 H             0.000143                     0.000081
    7 H             0.000143                     0.000081
    8 H             0.000143                     0.000081
    9 H             0.000143                     0.000081
   10 H             0.000183                     0.000115
   11 H             0.000183                     0.000115
   12 H             0.000183                     0.000115
   13 H             0.000183                     0.000115
   14 H             0.000183                     0.000115
   15 H             0.000183                     0.000115
   16 H             0.000183                     0.000115
   17 H             0.000183                     0.000115

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  CU 1  S      1.99997     1.99915
              2  CU 1  S      1.99957     1.96483
              3  CU 1  X      1.99972     1.99741
              4  CU 1  Y      1.99979     1.99682
              5  CU 1  Z      1.99972     1.99741
              6  CU 1  S      2.00007     0.79175
              7  CU 1  X      2.00062     1.98894
              8  CU 1  Y      1.99878     1.98746
              9  CU 1  Z      2.00062     1.98894
             10  CU 1  S      0.29692     0.27688
             11  CU 1  X      0.12340     0.30860
             12  CU 1  Y      0.00784     0.04053
             13  CU 1  Z      0.12340     0.30860
             14  CU 1  S      0.04814     0.14261
             15  CU 1  X      0.03080     0.08718
             16  CU 1  Y      0.01071     0.04102
             17  CU 1  Z      0.03080     0.08718
             18  CU 1 XX      1.35700     1.26748
             19  CU 1 YY      1.33395     1.20052
             20  CU 1 ZZ      1.35880     1.26748
             21  CU 1 XY      0.74905     1.32986
             22  CU 1 XZ      1.35880     0.73319
             23  CU 1 YZ      0.00000     1.32986
             24  CU 1 XX      0.61969     0.48203
             25  CU 1 YY      0.62581     0.55676
             26  CU 1 ZZ      0.63164     0.48203
             27  CU 1 XY      0.33426     0.66307
             28  CU 1 XZ      0.63164     0.37896
             29  CU 1 YZ      0.00000     0.66307
             30  N  2  S      1.99775     1.99232
             31  N  2  S      0.75393     0.71061
             32  N  2  X      0.85896     0.81878
             33  N  2  Y      0.78998     0.73439
             34  N  2  Z      0.85896     0.81878
             35  N  2  S      0.98515     0.57961
             36  N  2  X      0.66326     0.64477
             37  N  2  Y      0.55098     0.57085
             38  N  2  Z      0.66326     0.64477
             39  N  3  S      1.99775     1.99232
             40  N  3  S      0.75393     0.71061
             41  N  3  X      0.85896     0.81878
             42  N  3  Y      0.78998     0.73439
             43  N  3  Z      0.85896     0.81878
             44  N  3  S      0.98515     0.57961
             45  N  3  X      0.66326     0.64477
             46  N  3  Y      0.55098     0.57085
             47  N  3  Z      0.66326     0.64477
             48  N  4  S      1.99775     1.99232
             49  N  4  S      0.75393     0.71061
             50  N  4  X      0.85896     0.81878
             51  N  4  Y      0.78998     0.73439
             52  N  4  Z      0.85896     0.81878
             53  N  4  S      0.98515     0.57961
             54  N  4  X      0.66326     0.64477
             55  N  4  Y      0.55098     0.57085
             56  N  4  Z      0.66326     0.64477
             57  N  5  S      1.99775     1.99232
             58  N  5  S      0.75393     0.71061
             59  N  5  X      0.85896     0.81878
             60  N  5  Y      0.78998     0.73439
             61  N  5  Z      0.85896     0.81878
             62  N  5  S      0.98515     0.57961
             63  N  5  X      0.66326     0.64477
             64  N  5  Y      0.55098     0.57085
             65  N  5  Z      0.66326     0.64477
             66  H  6  S      0.49305     0.46787
             67  H  6  S      0.06947     0.24266
             68  H  7  S      0.49305     0.46787
             69  H  7  S      0.06947     0.24266
             70  H  8  S      0.49305     0.46787
             71  H  8  S      0.06947     0.24266
             72  H  9  S      0.49305     0.46787
             73  H  9  S      0.06947     0.24266
             74  H 10  S      0.49573     0.47192
             75  H 10  S      0.07795     0.24542
             76  H 11  S      0.49573     0.47192
             77  H 11  S      0.07795     0.24542
             78  H 12  S      0.49573     0.47192
             79  H 12  S      0.07795     0.24542
             80  H 13  S      0.49573     0.47192
             81  H 13  S      0.07795     0.24542
             82  H 14  S      0.49573     0.47192
             83  H 14  S      0.07795     0.24542
             84  H 15  S      0.49573     0.47192
             85  H 15  S      0.07795     0.24542
             86  H 16  S      0.49573     0.47192
             87  H 16  S      0.07795     0.24542
             88  H 17  S      0.49573     0.47192
             89  H 17  S      0.07795     0.24542

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

             1           2           3           4           5

    1   27.2314970
    2    0.1205047   7.1650605
    3    0.1205047  -0.0000036   7.1650605
    4    0.1205047  -0.0299430  -0.0299430   7.1650605
    5    0.1205047  -0.0299430  -0.0299430  -0.0000036   7.1650605
    6   -0.0006555   0.2952134  -0.0000089   0.0004059   0.0004059
    7   -0.0006555  -0.0000089   0.2952134   0.0004059   0.0004059
    8   -0.0006555   0.0004059   0.0004059   0.2952134  -0.0000089
    9   -0.0006555   0.0004059   0.0004059  -0.0000089   0.2952134
   10   -0.0049228   0.3004365  -0.0000122  -0.0005808   0.0004344
   11   -0.0049228  -0.0000122   0.3004365   0.0004344  -0.0005808
   12   -0.0049228  -0.0005808   0.0004344   0.3004365  -0.0000122
   13   -0.0049228   0.0004344  -0.0005808  -0.0000122   0.3004365
   14   -0.0049228   0.3004365  -0.0000122   0.0004344  -0.0005808
   15   -0.0049228  -0.0000122   0.3004365  -0.0005808   0.0004344
   16   -0.0049228   0.0004344  -0.0005808   0.3004365  -0.0000122
   17   -0.0049228  -0.0005808   0.0004344  -0.0000122   0.3004365

             6           7           8           9          10

    6    0.3041807
    7   -0.0000028   0.3041807
    8    0.0000068   0.0000068   0.3041807
    9    0.0000068   0.0000068  -0.0000028   0.3041807
   10   -0.0184166   0.0000011  -0.0000888  -0.0000125   0.3147451
   11    0.0000011  -0.0184166  -0.0000125  -0.0000888   0.0000009
   12   -0.0000888  -0.0000125  -0.0184166   0.0000011   0.0005749
   13   -0.0000125  -0.0000888   0.0000011  -0.0184166   0.0000003
   14   -0.0184166   0.0000011  -0.0000125  -0.0000888  -0.0185070
   15    0.0000011  -0.0184166  -0.0000888  -0.0000125  -0.0000023
   16   -0.0000125  -0.0000888  -0.0184166   0.0000011   0.0000137
   17   -0.0000888  -0.0000125   0.0000011  -0.0184166   0.0000137

            11          12          13          14          15

   11    0.3147451
   12    0.0000003   0.3147451
   13    0.0005749   0.0000009   0.3147451
   14   -0.0000023   0.0000137   0.0000137   0.3147451
   15   -0.0185070   0.0000137   0.0000137   0.0000009   0.3147451
   16    0.0000137  -0.0185070  -0.0000023   0.0000003   0.0005749
   17    0.0000137  -0.0000023  -0.0185070   0.0005749   0.0000003

            16          17

   16    0.3147451
   17    0.0000009   0.3147451

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 CU           27.671512    1.328488        28.359611    0.640389
    2 N             8.122248   -1.122248         7.514887   -0.514887
    3 N             8.122248   -1.122248         7.514887   -0.514887
    4 N             8.122248   -1.122248         7.514887   -0.514887
    5 N             8.122248   -1.122248         7.514887   -0.514887
    6 H             0.562519    0.437481         0.710536    0.289464
    7 H             0.562519    0.437481         0.710536    0.289464
    8 H             0.562519    0.437481         0.710536    0.289464
    9 H             0.562519    0.437481         0.710536    0.289464
   10 H             0.573678    0.426322         0.717337    0.282663
   11 H             0.573678    0.426322         0.717337    0.282663
   12 H             0.573678    0.426322         0.717337    0.282663
   13 H             0.573678    0.426322         0.717337    0.282663
   14 H             0.573678    0.426322         0.717337    0.282663
   15 H             0.573678    0.426322         0.717337    0.282663
   16 H             0.573678    0.426322         0.717337    0.282663
   17 H             0.573678    0.426322         0.717337    0.282663

          MULLIKEN SPHERICAL HARMONIC POPULATIONS
       ATOM           S       P       D      F      G      H      I    TOTAL
    1 CU            6.34   12.33    9.00   0.00   0.00   0.00   0.00   27.67
    2 N             3.74    4.39    0.00   0.00   0.00   0.00   0.00    8.12
    3 N             3.74    4.39    0.00   0.00   0.00   0.00   0.00    8.12
    4 N             3.74    4.39    0.00   0.00   0.00   0.00   0.00    8.12
    5 N             3.74    4.39    0.00   0.00   0.00   0.00   0.00    8.12
    6 H             0.56    0.00    0.00   0.00   0.00   0.00   0.00    0.56
    7 H             0.56    0.00    0.00   0.00   0.00   0.00   0.00    0.56
    8 H             0.56    0.00    0.00   0.00   0.00   0.00   0.00    0.56
    9 H             0.56    0.00    0.00   0.00   0.00   0.00   0.00    0.56
   10 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57
   11 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57
   12 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57
   13 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57
   14 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57
   15 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57
   16 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57
   17 H             0.57    0.00    0.00   0.00   0.00   0.00   0.00    0.57

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

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  2.017  0.325        1   3  2.017  0.325        1   4  2.017  0.325
    1   5  2.017  0.325        2   6  1.020  0.778        2  10  1.020  0.789
    2  14  1.020  0.789        3   7  1.020  0.778        3  11  1.020  0.789
    3  15  1.020  0.789        4   8  1.020  0.778        4  12  1.020  0.789
    4  16  1.020  0.789        5   9  1.020  0.778        5  13  1.020  0.789
    5  17  1.020  0.789

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 CU                2.206       1.338       0.868
    2 N                 2.665       2.665       0.000
    3 N                 2.665       2.665       0.000
    4 N                 2.665       2.665       0.000
    5 N                 2.665       2.665       0.000
    6 H                 0.775       0.775       0.000
    7 H                 0.775       0.775       0.000
    8 H                 0.775       0.775       0.000
    9 H                 0.775       0.775       0.000
   10 H                 0.783       0.783       0.000
   11 H                 0.783       0.783       0.000
   12 H                 0.783       0.783       0.000
   13 H                 0.783       0.783       0.000
   14 H                 0.783       0.783       0.000
   15 H                 0.783       0.783       0.000
   16 H                 0.783       0.783       0.000
   17 H                 0.783       0.783       0.000

          -----------------------------------------
          ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
          -----------------------------------------
                            SPIN DENS    ALPHA DENS     BETA DENS
    1  CU          29.0    -0.0000000    7822.36262    7822.36262
    2  N            7.0     0.0286169      95.83891      95.81030
    3  N            7.0     0.0286169      95.83891      95.81030
    4  N            7.0     0.0286169      95.83891      95.81030
    5  N            7.0     0.0286169      95.83891      95.81030
    6  H            1.0     0.0000653       0.19816       0.19809
    7  H            1.0     0.0000653       0.19816       0.19809
    8  H            1.0     0.0000653       0.19816       0.19809
    9  H            1.0     0.0000653       0.19816       0.19809
   10  H            1.0     0.0000758       0.19935       0.19928
   11  H            1.0     0.0000758       0.19935       0.19928
   12  H            1.0     0.0000758       0.19935       0.19928
   13  H            1.0     0.0000758       0.19935       0.19928
   14  H            1.0     0.0000758       0.19935       0.19928
   15  H            1.0     0.0000758       0.19935       0.19928
   16  H            1.0     0.0000758       0.19935       0.19928
   17  H            1.0     0.0000758       0.19935       0.19928

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.000000        2.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000000    0.000000   -0.000000    0.000000
 ...... END OF PROPERTY EVALUATION ......
 STEP CPU TIME =     0.04 TOTAL CPU TIME =        0.6 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.6 SECONDS, CPU UTILIZATION IS  98.44%
               580000  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 15 13:27:30 2017
 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 0.604 + 0.36 = 0.640
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node quad7 were:
-rw-r--r-- 1 giner giner   127337 Nov 15 13:27 /scr/giner/ROHF_Ag.dat
-rw-r--r-- 1 giner giner   127916 Nov 15 13:27 /scr/giner/ROHF_Ag.F05
-rw-r--r-- 1 giner giner 16921504 Nov 15 13:27 /scr/giner/ROHF_Ag.F08
-rw-r--r-- 1 giner giner  1995920 Nov 15 13:27 /scr/giner/ROHF_Ag.F10
Wed Nov 15 13:27:33 CET 2017
0.0u 0.0s 0:03.82 3.4% 0+0k 0+256io 0pf+0w