File: Trp_polar_tdhf.out

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----- GAMESS execution script 'rungms' -----
This job is running on host firzens
under operating system Linux at Mon Aug 14 21:04:24 IST 2017
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem     1K-blocks      Used Available Use% Mounted on
/dev/sda11     254243428 126581408 114724140  53% /
GAMESS temporary binary files will be written to /scr/sagar
GAMESS supplementary output files will be written to /home/sagar/gamess/scratch
Copying input file Trp_polar_tdhf.inp to your run's scratch directory...
 
Assuming a single but multicore node.
 

 Distributed Data Interface kickoff program.
 Initiating 4 compute processes on 1 nodes to run the following command:
 /home/sagar/gamess/gamess.02.x Trp_polar_tdhf 

          ******************************************************
          *         GAMESS VERSION = 20 APR 2017 (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 LEANG, 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, JUNJI SEINO,
          YUYA NAKAJIMA, 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: Jimmy Kromann, CASPER STEINMANN
     TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
     NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
     MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV


 PARALLEL VERSION RUNNING ON        4 PROCESSORS IN        1 NODES.

 EXECUTION OF GAMESS BEGUN Mon Aug 14 21:04:24 2017

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $basis gbasis=sto ngauss=3 $end                                                
 INPUT CARD> $contrl scftyp=rhf runtyp=tdhf aimpac=.t. $end                                 
 INPUT CARD> $scf dirscf=.true. $end                                                        
 INPUT CARD>                                                                                
 INPUT CARD> $data                                                                          
 INPUT CARD>tryptophan static polarizability                                                
 INPUT CARD>C1                                                                              
 INPUT CARD>N     7.0        -0.0699826875    0.3321987191    0.2821283177                  
 INPUT CARD>C     6.0         1.3728035449    0.0970713322   -0.0129587739                  
 INPUT CARD>C     6.0         2.0969275417   -0.0523593054    1.3682652221                  
 INPUT CARD>O     8.0         3.1382490088   -0.6563684788    1.5380162924                  
 INPUT CARD>C     6.0         1.9529664597    1.3136139853   -0.7956021969                  
 INPUT CARD>H     1.0         1.8442727348    2.2050605044   -0.1801631789                  
 INPUT CARD>H     1.0         1.3455899915    1.4594935008   -1.6885689523                  
 INPUT CARD>C     6.0         3.4053646872    1.1270611844   -1.1918075237                  
 INPUT CARD>C     6.0         4.4845249667    1.6235038050   -0.5598918002                  
 INPUT CARD>N     7.0         5.6509089647    1.2379326369   -1.2284610654                  
 INPUT CARD>H     1.0         6.6009314349    1.4112351003   -0.9028629397                  
 INPUT CARD>C     6.0         5.2921619642    0.4356274269   -2.3131617003                  
 INPUT CARD>C     6.0         3.8942019475    0.3557998019   -2.3263315791                  
 INPUT CARD>C     6.0         3.2659168792   -0.3832607567   -3.3431309548                  
 INPUT CARD>H     1.0         2.1864306677   -0.4577058843   -3.3815918670                  
 INPUT CARD>C     6.0         4.0381762333   -1.0087512639   -4.2870993776                  
 INPUT CARD>H     1.0         3.5696890585   -1.5824763141   -5.0755609734                  
 INPUT CARD>C     6.0         5.4445159165   -0.9194874753   -4.2519002882                  
 INPUT CARD>H     1.0         6.0229926396   -1.4277973542   -5.0130007062                  
 INPUT CARD>C     6.0         6.0869576238   -0.2024044961   -3.2767702726                  
 INPUT CARD>H     1.0         7.1656650647   -0.1287762497   -3.2458650647                  
 INPUT CARD>H     1.0         4.5457621618    2.2425310766    0.3253979653                  
 INPUT CARD>H     1.0        -0.5159777859    0.7478905868   -0.5487661007                  
 INPUT CARD>H     1.0         1.5420526570   -0.8143939718   -0.5935463196                  
 INPUT CARD>H     1.0        -0.5302278747   -0.5823989653    0.4084507634                  
 INPUT CARD>O     8.0         1.4575846656    0.5996887308    2.4093500287                  
 INPUT CARD>H     1.0         0.5990015339    0.8842421241    2.0047830456                  
 INPUT CARD> $end                                                                           
    1000000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=STO          IGAUSS=       3      POLAR=NONE    
     NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F     BASNAM=        


     RUN TITLE
     ---------
 tryptophan static polarizability                                                

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     0

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 N           7.0    -0.1322481033        0.6277645526        0.5331452138
 C           6.0     2.5942225348        0.1834382191       -0.0244885318
 C           6.0     3.9626184699       -0.0989447401        2.5856463483
 O           8.0     5.9304307079       -1.2403565719        2.9064293573
 C           6.0     3.6905714720        2.4823704859       -1.5034701474
 H           1.0     3.4851701154        4.1669601397       -0.3404590412
 H           1.0     2.5427963758        2.7580427974       -3.1909326312
 C           6.0     6.4352061471        2.1298368099       -2.2521896499
 C           6.0     8.4745233722        3.0679773315       -1.0580420852
 N           7.0    10.6786695248        2.3393534750       -2.3214548002
 H           1.0    12.4739516757        2.6668476438       -1.7061635605
 C           6.0    10.0007359950        0.8232164696       -4.3712417789
 C           6.0     7.3589746216        0.6723641321       -4.3961292411
 C           6.0     6.1716880004       -0.7242578120       -6.3176014456
 H           1.0     4.1317548531       -0.8649387043       -6.3902820309
 C           6.0     7.6310465711       -1.9062634785       -8.1014431058
 H           1.0     6.7457341819       -2.9904466157       -9.5914194737
 C           6.0    10.2886432180       -1.7375793775       -8.0349264718
 H           1.0    11.3818057149       -2.6981457654       -9.4731977110
 C           6.0    11.5026820079       -0.3824890363       -6.1921979399
 H           1.0    13.5411434921       -0.2433518257       -6.1337955654
 H           1.0     8.5902448912        4.2377692537        0.6149129914
 H           1.0    -0.9750566311        1.4133082778       -1.0370175617
 H           1.0     2.9140569804       -1.5389814528       -1.1216399051
 H           1.0    -1.0019853942       -1.1005744599        0.7718600223
 O           8.0     2.7544356219        1.1332473791        4.5530113628
 H           1.0     1.1319487653        1.6709753214        3.7884906210

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

                1 N          2 C          3 C          4 O          5 C     

   1 N       0.0000000    1.4913059 *  2.4541960 *  3.5843089    2.4933917 *
   2 C       1.4913059 *  0.0000000    1.5666732 *  2.4677911 *  1.5585557 *
   3 C       2.4541960 *  1.5666732 *  0.0000000    1.2157273 *  2.5629924 *
   4 O       3.5843089    2.4677911 *  1.2157273 *  0.0000000    3.2758970  
   5 C       2.4933917 *  1.5585557 *  2.5629924 *  3.2758970    0.0000000  
   6 H       2.7176642 *  2.1665315 *  2.7490742 *  3.5797055    1.0886948 *
   7 H       2.6754976 *  2.1597695 *  3.4920542    4.2545682    1.0897599 *
   8 C       3.8577626    2.5655152 *  3.1075735    3.2716831    1.5169843 *
   9 C       4.8083268    3.5088377    3.4967025    3.3780904    2.5613238 *
  10 N       5.9858864    4.5914264    4.5867881    4.1898966    3.7239593  
  11 H       6.8607302    5.4637237    5.2522550    4.7141325    4.6502272  
  12 C       5.9580889    4.5570741    4.8990365    4.5456977    3.7714817  
  13 C       4.7454589    3.4316299    4.1287813    4.0656038    2.6512140 *
  14 C       4.9782138    3.8606533    4.8655201    4.8904484    3.3306344  
  15 H       4.3747224    3.5096233    4.7679617    5.0147751    3.1431548  
  16 C       6.2891143    5.1570663    6.0552688    5.9047451    4.6831648  
  17 H       6.7541117    5.7686331    6.7847756    6.6920266    5.4147187  
  18 C       7.2480224    5.9649693    6.5988271    6.2378869    5.3966338  
  19 H       8.2619807    6.9964207    7.6175043    7.1994911    6.4704636  
  20 C       7.1315828    5.7415503    6.1252925    5.6641977    5.0541458  
  21 H       8.0631156    6.6377658    6.8547894    6.2756637    5.9377188  
  22 H       4.9956323    3.8451462    3.5143826    3.4431316    2.9735699 *
  23 H       1.0305809 *  2.0683689 *  3.3380658    4.4362121    2.5449276 *
  24 H       2.1633629 *  1.0938447 *  2.1765311 *  2.6676533 *  2.1767165 *
  25 H       1.0316356 *  2.0641692 *  2.8467756 *  3.8391552    3.3482626  
  26 O       2.6325055 *  2.4753569 *  1.3848406 *  2.2719011 *  3.3206643  
  27 H       1.9286864 *  2.2999325 *  1.8778071 *  3.0065146    3.1400221  

                6 H          7 H          8 C          9 C         10 N     

   1 N       2.7176642 *  2.6754976 *  3.8577626    4.8083268    5.9858864  
   2 C       2.1665315 *  2.1597695 *  2.5655152 *  3.5088377    4.5914264  
   3 C       2.7490742 *  3.4920542    3.1075735    3.4967025    4.5867881  
   4 O       3.5797055    4.2545682    3.2716831    3.3780904    4.1898966  
   5 C       1.0886948 *  1.0897599 *  1.5169843 *  2.5613238 *  3.7239593  
   6 H       0.0000000    1.7549480 *  2.1500035 *  2.7300795 *  4.0650639  
   7 H       1.7549480 *  0.0000000    2.1447506 *  3.3397192    4.3355000  
   8 C       2.1500035 *  2.1447506 *  0.0000000    1.3454961 *  2.2485785 *
   9 C       2.7300795 *  3.3397192    1.3454961 *  0.0000000    1.3986070 *
  10 N       4.0650639    4.3355000    2.2485785 *  1.3986070 *  0.0000000  
  11 H       4.8762953    5.3139699    3.2211629    2.1544984 *  1.0191126 *
  12 C       4.4236316    4.1247846    2.3011996 *  2.2665576 *  1.3960546 *
  13 C       3.4968577    2.8496147 *  1.4563485 *  2.2529679 *  2.2515545 *
  14 C       4.3272213    3.1338433    2.6322444 *  3.6412264    3.5760710  
  15 H       4.1781027    2.6923954 *  2.9652053 *  4.1922145    4.4174395  
  16 C       5.6576253    4.4827016    3.8135255    4.5847650    4.1235620  
  17 H       6.4255285    5.0667457    4.7383686    5.6130652    5.2044558  
  18 C       6.2692579    5.3880805    4.2084043    4.5846825    3.7199791  
  19 H       7.3495357    6.4238922    5.2896877    5.6131542    4.6440610  
  20 C       5.7779960    5.2692367    3.6476690    3.6446070    2.5417081 *
  21 H       6.5698203    6.2306537    4.4649904    4.1801256    2.8691982 *
  22 H       2.7486435 *  3.8613874    2.2015204 *  1.0819809 *  2.1552367 *
  23 H       2.7982128 *  2.2958580 *  3.9917665    5.0765983    6.2235535  
  24 H       3.0625688    2.5314495 *  2.7566458 *  3.8213377    4.6365786  
  25 H       3.7087262    3.4764219    4.5795163    5.5634019    6.6482735  
  26 O       3.0712090    4.1886450    4.1279904    4.3619906    5.5879328  
  27 H       2.8406428 *  3.8117132    4.2606134    4.7139535    6.0083886  

               11 H         12 C         13 C         14 C         15 H     

   1 N       6.8607302    5.9580889    4.7454589    4.9782138    4.3747224  
   2 C       5.4637237    4.5570741    3.4316299    3.8606533    3.5096233  
   3 C       5.2522550    4.8990365    4.1287813    4.8655201    4.7679617  
   4 O       4.7141325    4.5456977    4.0656038    4.8904484    5.0147751  
   5 C       4.6502272    3.7714817    2.6512140 *  3.3306344    3.1431548  
   6 H       4.8762953    4.4236316    3.4968577    4.3272213    4.1781027  
   7 H       5.3139699    4.1247846    2.8496147 *  3.1338433    2.6923954 *
   8 C       3.2211629    2.3011996 *  1.4563485 *  2.6322444 *  2.9652053 *
   9 C       2.1544984 *  2.2665576 *  2.2529679 *  3.6412264    4.1922145  
  10 N       1.0191126 *  1.3960546 *  2.2515545 *  3.5760710    4.4174395  
  11 H       0.0000000    2.1572275 *  3.2352111    4.5052686    5.3967448  
  12 C       2.1572275 *  0.0000000    1.4002993 *  2.4160057 *  3.4036972  
  13 C       3.2352111    1.4002993 *  0.0000000    1.4052877 *  2.1660675 *
  14 C       4.5052686    2.4160057 *  1.4052877 *  0.0000000    1.0827335 *
  15 H       5.3967448    3.4036972    2.1660675 *  1.0827335 *  0.0000000  
  16 C       4.8864204    2.7486615 *  2.3931859 *  1.3706565 *  2.1336721 *
  17 H       5.9634006    3.8302096    3.3794208    2.1287812 *  2.4592771 *
  18 C       4.2409451    2.3702859 *  2.7816624 *  2.4206806 *  3.4037918  
  19 H       5.0286530    3.3608922    3.8640859    3.3883607    4.2803948  
  20 C       2.9160655 *  1.4026141 *  2.4542011 *  2.8276109 *  3.9102784  
  21 H       2.8601080 *  2.1676026 *  3.4326122    3.9092530    4.9919327  
  22 H       2.5344425 *  3.2839017    3.3190293    4.6894447    5.1574702  
  23 H       7.1565220    6.0782471    4.7710753    4.8363939    4.0965078  
  24 H       5.5354635    4.3107946    3.1471423    3.2738050    2.8836864 *
  25 H       7.5198107    6.5072095    5.2853411    5.3408554    4.6647835  
  26 O       6.1711732    6.0854758    5.3313475    6.1096066    5.9316362  
  27 H       6.6899394    6.3930945    5.4677373    6.1089430    5.7735423  

               16 C         17 H         18 C         19 H         20 C     

   1 N       6.2891143    6.7541117    7.2480224    8.2619807    7.1315828  
   2 C       5.1570663    5.7686331    5.9649693    6.9964207    5.7415503  
   3 C       6.0552688    6.7847756    6.5988271    7.6175043    6.1252925  
   4 O       5.9047451    6.6920266    6.2378869    7.1994911    5.6641977  
   5 C       4.6831648    5.4147187    5.3966338    6.4704636    5.0541458  
   6 H       5.6576253    6.4255285    6.2692579    7.3495357    5.7779960  
   7 H       4.4827016    5.0667457    5.3880805    6.4238922    5.2692367  
   8 C       3.8135255    4.7383686    4.2084043    5.2896877    3.6476690  
   9 C       4.5847650    5.6130652    4.5846825    5.6131542    3.6446070  
  10 N       4.1235620    5.2044558    3.7199791    4.6440610    2.5417081 *
  11 H       4.8864204    5.9634006    4.2409451    5.0286530    2.9160655 *
  12 C       2.7486615 *  3.8302096    2.3702859 *  3.3608922    1.4026141 *
  13 C       2.3931859 *  3.3794208    2.7816624 *  3.8640859    2.4542011 *
  14 C       1.3706565 *  2.1287812 *  2.4206806 *  3.3883607    2.8276109 *
  15 H       2.1336721 *  2.4592771 *  3.4037918    4.2803948    3.9102784  
  16 C       0.0000000    1.0818098 *  1.4096093 *  2.1545367 *  2.4224915 *
  17 H       1.0818098 *  0.0000000    2.1524281 *  2.4589709 *  3.3877555  
  18 C       1.4096093 *  2.1524281 *  0.0000000    1.0827225 *  1.3703350 *
  19 H       2.1545367 *  2.4589709 *  1.0827225 *  0.0000000    2.1260704 *
  20 C       2.4224915 *  3.3877555    1.3703350 *  2.1260704 *  0.0000000  
  21 H       3.4117021    4.2885982    2.1446877 *  2.4730395 *  1.0816589 *
  22 H       5.6660049    6.6898249    5.6354041    6.6446987    4.6182907  
  23 H       6.1482717    6.5280284    7.2125472    8.2110379    7.2072064  
  24 H       4.4621454    4.9789271    5.3501232    6.3235009    5.3132272  
  25 H       6.5650806    6.9198163    7.5848575    8.5470190    7.5836926  
  26 O       7.3545202    8.0775443    7.9104850    8.9467838    7.3760702  
  27 H       7.4161399    8.0647973    8.1165594    9.1659421    7.6937162  

               21 H         22 H         23 H         24 H         25 H     

   1 N       8.0631156    4.9956323    1.0305809 *  2.1633629 *  1.0316356 *
   2 C       6.6377658    3.8451462    2.0683689 *  1.0938447 *  2.0641692 *
   3 C       6.8547894    3.5143826    3.3380658    2.1765311 *  2.8467756 *
   4 O       6.2756637    3.4431316    4.4362121    2.6676533 *  3.8391552  
   5 C       5.9377188    2.9735699 *  2.5449276 *  2.1767165 *  3.3482626  
   6 H       6.5698203    2.7486435 *  2.7982128 *  3.0625688    3.7087262  
   7 H       6.2306537    3.8613874    2.2958580 *  2.5314495 *  3.4764219  
   8 C       4.4649904    2.2015204 *  3.9917665    2.7566458 *  4.5795163  
   9 C       4.1801256    1.0819809 *  5.0765983    3.8213377    5.5634019  
  10 N       2.8691982 *  2.1552367 *  6.2235535    4.6365786    6.6482735  
  11 H       2.8601080 *  2.5344425 *  7.1565220    5.5354635    7.5198107  
  12 C       2.1676026 *  3.2839017    6.0782471    4.3107946    6.5072095  
  13 C       3.4326122    3.3190293    4.7710753    3.1471423    5.2853411  
  14 C       3.9092530    4.6894447    4.8363939    3.2738050    5.3408554  
  15 H       4.9919327    5.1574702    4.0965078    2.8836864 *  4.6647835  
  16 C       3.4117021    5.6660049    6.1482717    4.4621454    6.5650806  
  17 H       4.2885982    6.6898249    6.5280284    4.9789271    6.9198163  
  18 C       2.1446877 *  5.6354041    7.2125472    5.3501232    7.5848575  
  19 H       2.4730395 *  6.6446987    8.2110379    6.3235009    8.5470190  
  20 C       1.0816589 *  4.6182907    7.2072064    5.3132272    7.5836926  
  21 H       0.0000000    5.0240332    8.1884385    6.2553883    8.5315043  
  22 H       5.0240332    0.0000000    5.3497032    4.3830948    5.8097162  
  23 H       8.1884385    5.3497032    0.0000000    2.5842267 *  1.6389440 *
  24 H       6.2553883    4.3830948    2.5842267 *  0.0000000    2.3134750 *
  25 H       8.5315043    5.8097162    1.6389440 *  2.3134750 *  0.0000000  
  26 O       8.0681039    4.0716861    3.5591240    3.3202637    3.0581576  
  27 H       8.4685643    4.4991335    2.7896924 *  3.2443837    2.4442733 *

               26 O         27 H     

   1 N       2.6325055 *  1.9286864 *
   2 C       2.4753569 *  2.2999325 *
   3 C       1.3848406 *  1.8778071 *
   4 O       2.2719011 *  3.0065146  
   5 C       3.3206643    3.1400221  
   6 H       3.0712090    2.8406428 *
   7 H       4.1886450    3.8117132  
   8 C       4.1279904    4.2606134  
   9 C       4.3619906    4.7139535  
  10 N       5.5879328    6.0083886  
  11 H       6.1711732    6.6899394  
  12 C       6.0854758    6.3930945  
  13 C       5.3313475    5.4677373  
  14 C       6.1096066    6.1089430  
  15 H       5.9316362    5.7735423  
  16 C       7.3545202    7.4161399  
  17 H       8.0775443    8.0647973  
  18 C       7.9104850    8.1165594  
  19 H       8.9467838    9.1659421  
  20 C       7.3760702    7.6937162  
  21 H       8.0681039    8.4685643  
  22 H       4.0716861    4.4991335  
  23 H       3.5591240    2.7896924 *
  24 H       3.3202637    3.2443837  
  25 H       3.0581576    2.4442733 *
  26 O       0.0000000    0.9908633 *
  27 H       0.9908633 *  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)

 N         

      1   S       1            99.1061690    0.154328967295
      1   S       2            18.0523124    0.535328142282
      1   S       3             4.8856602    0.444634542185

      2   L       4             3.7804559   -0.099967229187    0.155916274999
      2   L       5             0.8784966    0.399512826089    0.607683718598
      2   L       6             0.2857144    0.700115468880    0.391957393099

 C         

      3   S       7            71.6168373    0.154328967295
      3   S       8            13.0450963    0.535328142282
      3   S       9             3.5305122    0.444634542185

      4   L      10             2.9412494   -0.099967229187    0.155916274999
      4   L      11             0.6834831    0.399512826089    0.607683718598
      4   L      12             0.2222899    0.700115468880    0.391957393099

 C         

      5   S      13            71.6168373    0.154328967295
      5   S      14            13.0450963    0.535328142282
      5   S      15             3.5305122    0.444634542185

      6   L      16             2.9412494   -0.099967229187    0.155916274999
      6   L      17             0.6834831    0.399512826089    0.607683718598
      6   L      18             0.2222899    0.700115468880    0.391957393099

 O         

      7   S      19           130.7093214    0.154328967295
      7   S      20            23.8088661    0.535328142282
      7   S      21             6.4436083    0.444634542185

      8   L      22             5.0331513   -0.099967229187    0.155916274999
      8   L      23             1.1695961    0.399512826089    0.607683718598
      8   L      24             0.3803890    0.700115468880    0.391957393099

 C         

      9   S      25            71.6168373    0.154328967295
      9   S      26            13.0450963    0.535328142282
      9   S      27             3.5305122    0.444634542185

     10   L      28             2.9412494   -0.099967229187    0.155916274999
     10   L      29             0.6834831    0.399512826089    0.607683718598
     10   L      30             0.2222899    0.700115468880    0.391957393099

 H         

     11   S      31             3.4252509    0.154328967295
     11   S      32             0.6239137    0.535328142282
     11   S      33             0.1688554    0.444634542185

 H         

     12   S      34             3.4252509    0.154328967295
     12   S      35             0.6239137    0.535328142282
     12   S      36             0.1688554    0.444634542185

 C         

     13   S      37            71.6168373    0.154328967295
     13   S      38            13.0450963    0.535328142282
     13   S      39             3.5305122    0.444634542185

     14   L      40             2.9412494   -0.099967229187    0.155916274999
     14   L      41             0.6834831    0.399512826089    0.607683718598
     14   L      42             0.2222899    0.700115468880    0.391957393099

 C         

     15   S      43            71.6168373    0.154328967295
     15   S      44            13.0450963    0.535328142282
     15   S      45             3.5305122    0.444634542185

     16   L      46             2.9412494   -0.099967229187    0.155916274999
     16   L      47             0.6834831    0.399512826089    0.607683718598
     16   L      48             0.2222899    0.700115468880    0.391957393099

 N         

     17   S      49            99.1061690    0.154328967295
     17   S      50            18.0523124    0.535328142282
     17   S      51             4.8856602    0.444634542185

     18   L      52             3.7804559   -0.099967229187    0.155916274999
     18   L      53             0.8784966    0.399512826089    0.607683718598
     18   L      54             0.2857144    0.700115468880    0.391957393099

 H         

     19   S      55             3.4252509    0.154328967295
     19   S      56             0.6239137    0.535328142282
     19   S      57             0.1688554    0.444634542185

 C         

     20   S      58            71.6168373    0.154328967295
     20   S      59            13.0450963    0.535328142282
     20   S      60             3.5305122    0.444634542185

     21   L      61             2.9412494   -0.099967229187    0.155916274999
     21   L      62             0.6834831    0.399512826089    0.607683718598
     21   L      63             0.2222899    0.700115468880    0.391957393099

 C         

     22   S      64            71.6168373    0.154328967295
     22   S      65            13.0450963    0.535328142282
     22   S      66             3.5305122    0.444634542185

     23   L      67             2.9412494   -0.099967229187    0.155916274999
     23   L      68             0.6834831    0.399512826089    0.607683718598
     23   L      69             0.2222899    0.700115468880    0.391957393099

 C         

     24   S      70            71.6168373    0.154328967295
     24   S      71            13.0450963    0.535328142282
     24   S      72             3.5305122    0.444634542185

     25   L      73             2.9412494   -0.099967229187    0.155916274999
     25   L      74             0.6834831    0.399512826089    0.607683718598
     25   L      75             0.2222899    0.700115468880    0.391957393099

 H         

     26   S      76             3.4252509    0.154328967295
     26   S      77             0.6239137    0.535328142282
     26   S      78             0.1688554    0.444634542185

 C         

     27   S      79            71.6168373    0.154328967295
     27   S      80            13.0450963    0.535328142282
     27   S      81             3.5305122    0.444634542185

     28   L      82             2.9412494   -0.099967229187    0.155916274999
     28   L      83             0.6834831    0.399512826089    0.607683718598
     28   L      84             0.2222899    0.700115468880    0.391957393099

 H         

     29   S      85             3.4252509    0.154328967295
     29   S      86             0.6239137    0.535328142282
     29   S      87             0.1688554    0.444634542185

 C         

     30   S      88            71.6168373    0.154328967295
     30   S      89            13.0450963    0.535328142282
     30   S      90             3.5305122    0.444634542185

     31   L      91             2.9412494   -0.099967229187    0.155916274999
     31   L      92             0.6834831    0.399512826089    0.607683718598
     31   L      93             0.2222899    0.700115468880    0.391957393099

 H         

     32   S      94             3.4252509    0.154328967295
     32   S      95             0.6239137    0.535328142282
     32   S      96             0.1688554    0.444634542185

 C         

     33   S      97            71.6168373    0.154328967295
     33   S      98            13.0450963    0.535328142282
     33   S      99             3.5305122    0.444634542185

     34   L     100             2.9412494   -0.099967229187    0.155916274999
     34   L     101             0.6834831    0.399512826089    0.607683718598
     34   L     102             0.2222899    0.700115468880    0.391957393099

 H         

     35   S     103             3.4252509    0.154328967295
     35   S     104             0.6239137    0.535328142282
     35   S     105             0.1688554    0.444634542185

 H         

     36   S     106             3.4252509    0.154328967295
     36   S     107             0.6239137    0.535328142282
     36   S     108             0.1688554    0.444634542185

 H         

     37   S     109             3.4252509    0.154328967295
     37   S     110             0.6239137    0.535328142282
     37   S     111             0.1688554    0.444634542185

 H         

     38   S     112             3.4252509    0.154328967295
     38   S     113             0.6239137    0.535328142282
     38   S     114             0.1688554    0.444634542185

 H         

     39   S     115             3.4252509    0.154328967295
     39   S     116             0.6239137    0.535328142282
     39   S     117             0.1688554    0.444634542185

 O         

     40   S     118           130.7093214    0.154328967295
     40   S     119            23.8088661    0.535328142282
     40   S     120             6.4436083    0.444634542185

     41   L     121             5.0331513   -0.099967229187    0.155916274999
     41   L     122             1.1695961    0.399512826089    0.607683718598
     41   L     123             0.3803890    0.700115468880    0.391957393099

 H         

     42   S     124             3.4252509    0.154328967295
     42   S     125             0.6239137    0.535328142282
     42   S     126             0.1688554    0.444634542185

 TOTAL NUMBER OF BASIS SET SHELLS             =   42
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   87
 NUMBER OF ELECTRONS                          =  108
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   54
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   54
 TOTAL NUMBER OF ATOMS                        =   27
 THE NUCLEAR REPULSION ENERGY IS      957.1064041219

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF          RUNTYP=TDHF         EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 DFTTYP=NONE         TDDFT =NONE    
 MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=      -1     NOSYM =       0     MAXIT =      30     UNITS =ANGS    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       T     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=     1000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   4 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=     1000000 WORDS.
 TIMLIM=      525600.00 MINUTES, OR     365.0 DAYS.
 PARALL= T  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
          EXTRAPOLATION IN EFFECT
          SOSCF IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=     1    87     2     1

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

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

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =   87

 ..... DONE SETTING UP THE RUN .....
 CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS   0.00%

      ----------
      TDHF INPUT
      ----------

    GTHG   = F    BSHG  = F
    GEFISH = F    BEOPE = F
    GIDRI  = F    BOR   = F
    GOKE   = F
    DIIS   = T    MAXDII=  50
    ATOL   =  1.0E-05   MAXITA = 100
    BTOL   =  1.0E-05   MAXITU = 100
    CALC.LEVELS ARE INIB =   0 INIG =   0
     1 REQUESTED ENERGIES (A.U.) FOLLOW:
        0.00000

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 CPU     0: STEP CPU TIME=     0.02 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  40.00%

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES    102612 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    54 ORBITALS ARE OCCUPIED (   15 CORE ORBITALS).
    16=A       17=A       18=A       19=A       20=A       21=A       22=A   
    23=A       24=A       25=A       26=A       27=A       28=A       29=A   
    30=A       31=A       32=A       33=A       34=A       35=A       36=A   
    37=A       38=A       39=A       40=A       41=A       42=A       43=A   
    44=A       45=A       46=A       47=A       48=A       49=A       50=A   
    51=A       52=A       53=A       54=A       55=A       56=A       57=A   
    58=A       59=A       60=A       61=A       62=A       63=A       64=A   
 ...... END OF INITIAL ORBITAL SELECTION ......
 CPU     0: STEP CPU TIME=     0.03 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  45.45%

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

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

 DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
 DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 CPU     0: STEP CPU TIME=     0.02 TOTAL CPU TIME=        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  53.85%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------

     NUCLEAR ENERGY =       957.1064041219
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=T
     DENSITY MATRIX CONV=  2.00E-05
     SOSCF WILL OPTIMIZE    1782 ORBITAL ROTATIONS, SOGTOL=   0.250
     MEMORY REQUIRED FOR RHF ITERS=    107491 WORDS.

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10
 SCHWARZ INEQUALITY OVERHEAD:      3670 INTEGRALS, T=        0.01

                                                                                   NONZERO     BLOCKS
 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD      INTEGRALS    SKIPPED
   1  0  0     -672.6343936701  -672.6343936701   0.591951239   0.000000000        4456382     213916
          ---------------START SECOND ORDER SCF---------------
   2  1  0     -673.5152758596    -0.8808821896   0.231365811   0.080518020        4408494     226049
   3  2  0     -673.5641748956    -0.0488990359   0.123045184   0.066499977        4297322     239347
   4  3  0     -673.5896882842    -0.0255133886   0.022012309   0.005690895        4139564     251638
   5  4  0     -673.5904536972    -0.0007654130   0.007818542   0.001431607        3995090     260822
   6  5  0     -673.5905568869    -0.0001031897   0.002297576   0.001000314        3790684     271854
   7  6  0     -673.5905698629    -0.0000129759   0.000796291   0.000164269        3571918     283353
   8  7  0     -673.5905709790    -0.0000011161   0.000283202   0.000104183        3319429     293904
   9  8  0     -673.5905711354    -0.0000001564   0.000069456   0.000018371        3051852     306554
  10  9  0     -673.5905711531    -0.0000000176   0.000029051   0.000014337        2793189     317086
  11 10  0     -673.5905711567    -0.0000000037   0.000009912   0.000002803        2609437     324912
  12 11  0     -673.5905711578    -0.0000000011   0.000004283   0.000001399        2337238     336385

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       3.4 SECONDS (       0.3 SEC/ITER)
     FOCK TIME ON FIRST ITERATION=       0.4, LAST ITERATION=       0.2
     TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)

 FINAL RHF ENERGY IS     -673.5905711578 AFTER  12 ITERATIONS

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

                      1          2          3          4          5
                  -20.2690   -20.2423   -15.3897   -15.3454   -11.1482
                     A          A          A          A          A   
    1  N  1  S   -0.000053   0.000004  -0.000000   0.993420   0.000012
    2  N  1  S    0.000373  -0.000007  -0.000000   0.031185   0.000210
    3  N  1  X    0.000086  -0.000016  -0.000000   0.000176  -0.000019
    4  N  1  Y    0.000177   0.000012   0.000000  -0.002598   0.000035
    5  N  1  Z    0.000509  -0.000076   0.000000  -0.003476  -0.000138
    6  C  2  S   -0.000031  -0.000023  -0.000000   0.000492  -0.003161
    7  C  2  S    0.000291   0.000210   0.000002  -0.004956  -0.005058
    8  C  2  X   -0.000181   0.000333   0.000002   0.004097  -0.001817
    9  C  2  Y    0.000197  -0.000276   0.000003  -0.000568   0.000442
   10  C  2  Z    0.000366  -0.000057   0.000004  -0.000660  -0.003347
   11  C  3  S    0.000513   0.000541   0.000001  -0.000001   0.992766
   12  C  3  S   -0.004539  -0.007317  -0.000006   0.000259   0.031035
   13  C  3  X    0.001997  -0.005567  -0.000002  -0.000135   0.000549
   14  C  3  Y   -0.002108   0.003214  -0.000004   0.000010  -0.000223
   15  C  3  Z   -0.003455  -0.000940   0.000002  -0.000074   0.000082
   16  O  4  S    0.001229   0.994240  -0.000001   0.000006   0.000124
   17  O  4  S    0.000255   0.026202   0.000002  -0.000031  -0.005621
   18  O  4  X   -0.000139  -0.004939   0.000001   0.000008   0.001311
   19  O  4  Y    0.000201   0.002871   0.000001  -0.000000  -0.000785
   20  O  4  Z    0.000444  -0.000798  -0.000002   0.000037   0.000146
   21  C  5  S   -0.000006  -0.000009   0.000003  -0.000005  -0.000499
   22  C  5  S   -0.000001   0.000028  -0.000001   0.000239   0.000086
   23  C  5  X    0.000017   0.000022  -0.000029  -0.000164  -0.000183
   24  C  5  Y   -0.000032  -0.000003  -0.000014  -0.000104   0.000057
   25  C  5  Z    0.000030   0.000064  -0.000034   0.000108  -0.000251
   26  H  6  S    0.000080  -0.000010  -0.000031  -0.000034  -0.000201
   27  H  7  S    0.000011   0.000023  -0.000011   0.000183  -0.000168
   28  C  8  S    0.000003  -0.000002  -0.000001   0.000010  -0.000153
   29  C  8  S   -0.000020   0.000007   0.000405  -0.000065  -0.000068
   30  C  8  X    0.000004  -0.000000   0.000324   0.000034  -0.000008
   31  C  8  Y    0.000009   0.000005  -0.000000   0.000065   0.000063
   32  C  8  Z   -0.000014   0.000012  -0.000023  -0.000036  -0.000154
   33  C  9  S    0.000000   0.000001   0.000486  -0.000000  -0.000092
   34  C  9  S    0.000000  -0.000007  -0.005834   0.000003   0.000026
   35  C  9  X   -0.000006  -0.000001  -0.003836  -0.000003   0.000040
   36  C  9  Y   -0.000005   0.000017   0.001320  -0.000007   0.000053
   37  C  9  Z    0.000000  -0.000002   0.002230   0.000004  -0.000053
   38  N 10  S   -0.000000  -0.000000   0.993277   0.000000   0.000001
   39  N 10  S    0.000001   0.000004   0.032387   0.000000  -0.000015
   40  N 10  X   -0.000001  -0.000003  -0.000965   0.000000   0.000008
   41  N 10  Y    0.000001  -0.000001  -0.000654   0.000000  -0.000015
   42  N 10  Z    0.000001   0.000002  -0.000019   0.000000   0.000003
   43  H 11  S   -0.000000  -0.000000  -0.006355  -0.000000   0.000001
   44  C 12  S   -0.000000  -0.000000   0.000482   0.000000   0.000000
   45  C 12  S    0.000000  -0.000000  -0.005801  -0.000002   0.000000
   46  C 12  X   -0.000000   0.000000  -0.001210   0.000001  -0.000001
   47  C 12  Y   -0.000000  -0.000000  -0.002691  -0.000001   0.000002
   48  C 12  Z   -0.000000  -0.000000  -0.003683   0.000000   0.000000
   49  C 13  S   -0.000000  -0.000000   0.000001   0.000000   0.000005
   50  C 13  S    0.000002   0.000003   0.000366   0.000006  -0.000008
   51  C 13  X   -0.000002  -0.000001   0.000234   0.000003   0.000003
   52  C 13  Y   -0.000000   0.000002   0.000065   0.000002  -0.000024
   53  C 13  Z    0.000002   0.000002   0.000077   0.000007   0.000012
   54  C 14  S    0.000000  -0.000000   0.000006   0.000001   0.000001
   55  C 14  S   -0.000001   0.000000  -0.000044  -0.000003   0.000000
   56  C 14  X    0.000000   0.000000  -0.000074   0.000005  -0.000001
   57  C 14  Y    0.000000  -0.000000  -0.000005   0.000001   0.000002
   58  C 14  Z    0.000000   0.000000  -0.000003  -0.000004  -0.000001
   59  H 15  S    0.000002   0.000001  -0.000017   0.000002   0.000001
   60  C 16  S   -0.000000   0.000000   0.000003   0.000000  -0.000000
   61  C 16  S    0.000000  -0.000000   0.000008  -0.000001   0.000000
   62  C 16  X   -0.000000   0.000000  -0.000016   0.000000  -0.000000
   63  C 16  Y    0.000000   0.000000  -0.000019  -0.000001   0.000000
   64  C 16  Z    0.000000  -0.000000  -0.000025  -0.000000   0.000000
   65  H 17  S   -0.000000  -0.000000  -0.000014  -0.000000  -0.000000
   66  C 18  S   -0.000000  -0.000000   0.000003  -0.000000   0.000000
   67  C 18  S   -0.000000   0.000000   0.000033   0.000000  -0.000000
   68  C 18  X    0.000000  -0.000000   0.000056  -0.000000   0.000000
   69  C 18  Y   -0.000000   0.000000  -0.000002   0.000000   0.000000
   70  C 18  Z    0.000000   0.000000  -0.000008   0.000000  -0.000000
   71  H 19  S    0.000000   0.000000  -0.000017   0.000000  -0.000000
   72  C 20  S    0.000000  -0.000000  -0.000017   0.000000   0.000000
   73  C 20  S   -0.000000   0.000000   0.000161  -0.000000   0.000000
   74  C 20  X    0.000000   0.000000   0.000278  -0.000000  -0.000000
   75  C 20  Y    0.000000   0.000000   0.000173   0.000000   0.000000
   76  C 20  Z   -0.000000   0.000000   0.000230  -0.000000   0.000000
   77  H 21  S    0.000000   0.000000  -0.000087   0.000000  -0.000000
   78  H 22  S    0.000009  -0.000005   0.000231  -0.000000  -0.000086
   79  H 23  S    0.000071  -0.000013   0.000000  -0.006521  -0.000102
   80  H 24  S    0.000018  -0.000117   0.000001   0.000377  -0.000096
   81  H 25  S    0.000083   0.000014   0.000000  -0.006505  -0.000108
   82  O 26  S    0.994140  -0.001296  -0.000000  -0.000079   0.000364
   83  O 26  S    0.026267   0.000280   0.000001   0.000561  -0.004309
   84  O 26  X   -0.001184   0.000358   0.000001  -0.000358  -0.001613
   85  O 26  Y   -0.000719  -0.000193   0.000000   0.000168   0.001311
   86  O 26  Z   -0.003991   0.000133  -0.000001  -0.000105   0.001554
   87  H 27  S   -0.005834  -0.000093   0.000001  -0.001458  -0.001171

                      6          7          8          9         10
                  -11.0985   -11.0681   -11.0652   -11.0634   -11.0254
                     A          A          A          A          A   
    1  N  1  S    0.000477   0.000009   0.000000  -0.000000  -0.000000
    2  N  1  S   -0.004859   0.000212  -0.000000   0.000004   0.000002
    3  N  1  X   -0.003586   0.000013  -0.000000   0.000003   0.000000
    4  N  1  Y    0.000529  -0.000087  -0.000001  -0.000000  -0.000000
    5  N  1  Z    0.000682  -0.000031   0.000000  -0.000002  -0.000001
    6  C  2  S    0.992079   0.006031   0.000018  -0.000124   0.000017
    7  C  2  S    0.035817  -0.005286  -0.000005   0.000010  -0.000011
    8  C  2  X    0.000102  -0.001528  -0.000002   0.000029   0.000000
    9  C  2  Y   -0.000182  -0.003261  -0.000004  -0.000005   0.000006
   10  C  2  Z    0.000032   0.002099   0.000001   0.000014   0.000007
   11  C  3  S    0.004166   0.000615  -0.000006   0.000111   0.000000
   12  C  3  S   -0.005394  -0.000067   0.000003  -0.000048  -0.000000
   13  C  3  X    0.001911  -0.000111   0.000004  -0.000060   0.000000
   14  C  3  Y   -0.000374  -0.000091   0.000001  -0.000012  -0.000000
   15  C  3  Z    0.003677   0.000030  -0.000002   0.000029   0.000000
   16  O  4  S   -0.000021  -0.000012  -0.000000   0.000001   0.000000
   17  O  4  S    0.000189   0.000073  -0.000001   0.000014  -0.000000
   18  O  4  X   -0.000089  -0.000036   0.000002  -0.000036   0.000000
   19  O  4  Y   -0.000010   0.000042   0.000000  -0.000003   0.000000
   20  O  4  Z   -0.000220  -0.000033  -0.000001   0.000014   0.000000
   21  C  5  S   -0.005022   0.991943   0.001508   0.001683  -0.000018
   22  C  5  S   -0.005611   0.037349  -0.000042   0.000304   0.000005
   23  C  5  X    0.001594  -0.000169  -0.000058   0.000048   0.000007
   24  C  5  Y    0.003206   0.000391   0.000018   0.000049  -0.000004
   25  C  5  Z   -0.002082  -0.000173   0.000032  -0.000021  -0.000005
   26  H  6  S    0.000034  -0.007020  -0.000003  -0.000194   0.000002
   27  H  7  S    0.000041  -0.007015  -0.000011  -0.000062  -0.000002
   28  C  8  S   -0.000408  -0.001891  -0.001286   0.006769  -0.000261
   29  C  8  S   -0.000016  -0.005902   0.000566  -0.007307  -0.000105
   30  C  8  X   -0.000077   0.004152   0.000028  -0.003495  -0.000012
   31  C  8  Y    0.000076  -0.000538   0.000090  -0.001697   0.000031
   32  C  8  Z   -0.000033  -0.001153   0.000123  -0.002159   0.000046
   33  C  9  S    0.000124  -0.001576  -0.055466   0.990732   0.000019
   34  C  9  S    0.000051   0.000116  -0.002257   0.035295  -0.000011
   35  C  9  X   -0.000041  -0.000119  -0.000031  -0.000373  -0.000001
   36  C  9  Y   -0.000030   0.000082   0.000360  -0.000985   0.000009
   37  C  9  Z    0.000002   0.000086   0.000504  -0.001501   0.000014
   38  N 10  S    0.000000   0.000003   0.000374   0.000433  -0.000021
   39  N 10  S    0.000001  -0.000001  -0.005311  -0.006045   0.000272
   40  N 10  X    0.000001   0.000032   0.000542   0.003083   0.000091
   41  N 10  Y    0.000001   0.000002   0.002144  -0.000973  -0.000080
   42  N 10  Z    0.000001   0.000009   0.002975  -0.001669  -0.000112
   43  H 11  S    0.000000  -0.000009  -0.000258  -0.000262  -0.000087
   44  C 12  S   -0.000002  -0.001588   0.990654   0.055666  -0.001873
   45  C 12  S    0.000002  -0.000100   0.035639   0.001789  -0.006966
   46  C 12  X   -0.000001   0.000039  -0.001069   0.000221  -0.002370
   47  C 12  Y   -0.000001  -0.000025   0.000097  -0.000234   0.001977
   48  C 12  Z   -0.000002  -0.000031   0.000100  -0.000377   0.002980
   49  C 13  S    0.000068  -0.000122   0.003171  -0.001062  -0.004872
   50  C 13  S    0.000053   0.000162  -0.007043  -0.000358   0.002089
   51  C 13  X   -0.000035  -0.000096  -0.004449  -0.000512  -0.000469
   52  C 13  Y    0.000000   0.000009  -0.000172  -0.000178  -0.000638
   53  C 13  Z    0.000042  -0.000017   0.000086  -0.000222  -0.000885
   54  C 14  S    0.000052  -0.000070  -0.000604  -0.000179  -0.278698
   55  C 14  S    0.000002  -0.000031   0.000262  -0.000119  -0.010248
   56  C 14  X   -0.000001   0.000001  -0.000023  -0.000020  -0.000491
   57  C 14  Y   -0.000009  -0.000016   0.000039  -0.000055  -0.000008
   58  C 14  Z    0.000038  -0.000052   0.000059  -0.000077   0.000023
   59  H 15  S    0.000062   0.000008  -0.000085  -0.000004   0.001863
   60  C 16  S   -0.000002  -0.000012  -0.000832  -0.000047  -0.006985
   61  C 16  S    0.000005  -0.000014  -0.000125  -0.000013   0.001053
   62  C 16  X   -0.000001   0.000009  -0.000091   0.000001  -0.001292
   63  C 16  Y    0.000006  -0.000007  -0.000132  -0.000008   0.000506
   64  C 16  Z   -0.000000  -0.000004  -0.000180  -0.000011   0.000808
   65  H 17  S   -0.000001   0.000001  -0.000067  -0.000002  -0.000049
   66  C 18  S    0.000000   0.000002  -0.000894  -0.000036   0.146781
   67  C 18  S   -0.000000  -0.000001   0.000142   0.000007  -0.001724
   68  C 18  X    0.000000  -0.000001   0.000114   0.000002  -0.002011
   69  C 18  Y   -0.000000   0.000001  -0.000043  -0.000001  -0.002178
   70  C 18  Z    0.000000   0.000001  -0.000069  -0.000002  -0.002961
   71  H 19  S    0.000000   0.000000  -0.000104  -0.000005  -0.000897
   72  C 20  S    0.000001  -0.000009   0.002755   0.000090   0.940854
   73  C 20  S   -0.000000   0.000001  -0.006598  -0.000505   0.033832
   74  C 20  X   -0.000000  -0.000001   0.002372   0.000182  -0.001150
   75  C 20  Y    0.000000  -0.000000  -0.001948  -0.000157   0.000197
   76  C 20  Z   -0.000000  -0.000001  -0.002923  -0.000231   0.000370
   77  H 21  S    0.000000   0.000001   0.000007   0.000002  -0.006427
   78  H 22  S    0.000005  -0.000055   0.000231  -0.006573  -0.000002
   79  H 23  S   -0.000387  -0.000129  -0.000000   0.000002  -0.000002
   80  H 24  S   -0.006937  -0.000002  -0.000003  -0.000005   0.000016
   81  H 25  S   -0.000398  -0.000097  -0.000000  -0.000000  -0.000001
   82  O 26  S   -0.000028  -0.000008  -0.000000   0.000000  -0.000000
   83  O 26  S    0.000352   0.000032   0.000000  -0.000004   0.000000
   84  O 26  X   -0.000143   0.000031  -0.000000   0.000006  -0.000000
   85  O 26  Y    0.000012   0.000021  -0.000000   0.000007  -0.000000
   86  O 26  Z   -0.000136  -0.000048  -0.000000   0.000001  -0.000000
   87  H 27  S   -0.000498   0.000049  -0.000000   0.000003  -0.000000

                     11         12         13         14         15
                  -11.0253   -11.0239   -11.0160   -11.0149   -11.0115
                     A          A          A          A          A   
    1  N  1  S    0.000001   0.000000   0.000001  -0.000000   0.000016
    2  N  1  S   -0.000008  -0.000000  -0.000008  -0.000000  -0.000112
    3  N  1  X   -0.000001   0.000000  -0.000000   0.000000  -0.000091
    4  N  1  Y    0.000000  -0.000000   0.000003   0.000000  -0.000012
    5  N  1  Z    0.000004   0.000000   0.000001  -0.000000   0.000020
    6  C  2  S   -0.000060  -0.000001  -0.000089  -0.000000   0.000507
    7  C  2  S    0.000036  -0.000000   0.000077   0.000003   0.000071
    8  C  2  X    0.000000   0.000000   0.000010   0.000001  -0.000271
    9  C  2  Y   -0.000022   0.000000  -0.000047  -0.000001   0.000000
   10  C  2  Z   -0.000025  -0.000000  -0.000018   0.000001   0.000032
   11  C  3  S   -0.000001  -0.000000  -0.000007  -0.000000   0.000209
   12  C  3  S    0.000001   0.000000  -0.000001  -0.000000  -0.000102
   13  C  3  X   -0.000001  -0.000000   0.000009   0.000001  -0.000178
   14  C  3  Y    0.000001  -0.000000  -0.000004  -0.000000  -0.000003
   15  C  3  Z   -0.000001  -0.000000  -0.000002  -0.000000   0.000106
   16  O  4  S   -0.000000   0.000000  -0.000000  -0.000000  -0.000003
   17  O  4  S    0.000000  -0.000000  -0.000001  -0.000000   0.000061
   18  O  4  X   -0.000000  -0.000000   0.000003   0.000000  -0.000063
   19  O  4  Y   -0.000000  -0.000000  -0.000000  -0.000000   0.000017
   20  O  4  Z   -0.000000   0.000000  -0.000003  -0.000000   0.000021
   21  C  5  S    0.000077  -0.000000   0.000102   0.000012   0.002837
   22  C  5  S   -0.000025   0.000000   0.000268   0.000023  -0.005338
   23  C  5  X   -0.000033   0.000000   0.000052   0.000008  -0.003916
   24  C  5  Y    0.000009  -0.000001   0.000006   0.000006   0.000427
   25  C  5  Z    0.000013  -0.000001  -0.000099  -0.000002   0.000992
   26  H  6  S   -0.000005   0.000000  -0.000060  -0.000005  -0.000059
   27  H  7  S    0.000008   0.000002  -0.000170  -0.000017  -0.000133
   28  C  8  S    0.000061  -0.000099  -0.005219  -0.001645   0.992066
   29  C  8  S    0.000105  -0.000018  -0.006571  -0.000338   0.036468
   30  C  8  X   -0.000092  -0.000001  -0.001291  -0.000033   0.002438
   31  C  8  Y   -0.000030   0.000008   0.002288   0.000107   0.000230
   32  C  8  Z   -0.000036   0.000011   0.003362   0.000155   0.000261
   33  C  9  S    0.000184  -0.000027   0.001399   0.000052  -0.006205
   34  C  9  S   -0.000044   0.000000   0.000196   0.000014  -0.008291
   35  C  9  X    0.000001  -0.000004  -0.000130  -0.000005   0.003869
   36  C  9  Y    0.000030  -0.000005   0.000104  -0.000001   0.001723
   37  C  9  Z    0.000042  -0.000006   0.000156  -0.000001   0.002179
   38  N 10  S    0.000004   0.000013   0.000022   0.000007   0.000021
   39  N 10  S   -0.000012  -0.000133   0.000286  -0.000055   0.000309
   40  N 10  X    0.000068  -0.000026   0.000093   0.000011   0.000004
   41  N 10  Y    0.000016   0.000054  -0.000057   0.000025   0.000078
   42  N 10  Z    0.000018   0.000075  -0.000071   0.000034   0.000127
   43  H 11  S   -0.000034   0.000004  -0.000079  -0.000003  -0.000080
   44  C 12  S    0.000121   0.001282  -0.002331   0.000806   0.000984
   45  C 12  S   -0.001864   0.001357  -0.007579  -0.000370   0.000170
   46  C 12  X   -0.000723   0.000498   0.004635   0.000230   0.000023
   47  C 12  Y    0.000650  -0.000259   0.000357   0.000160  -0.000114
   48  C 12  Z    0.000977  -0.000405   0.000180   0.000212  -0.000167
   49  C 13  S    0.009045  -0.004408   0.991497   0.031152   0.006187
   50  C 13  S   -0.006395  -0.000398   0.036881   0.001552  -0.006380
   51  C 13  X    0.001874  -0.000085   0.001515  -0.000101   0.001549
   52  C 13  Y    0.002288   0.000142   0.000042  -0.000040  -0.002345
   53  C 13  Z    0.003154   0.000208  -0.000096  -0.000053  -0.003462
   54  C 14  S    0.951835   0.014189  -0.008502  -0.020950  -0.000226
   55  C 14  S    0.034930   0.000758  -0.006952  -0.008463   0.000129
   56  C 14  X    0.001140   0.000040  -0.001924  -0.002731  -0.000168
   57  C 14  Y   -0.000041   0.000005  -0.002341   0.001978   0.000048
   58  C 14  Z   -0.000136   0.000003  -0.003218   0.003004   0.000083
   59  H 15  S   -0.006575  -0.000170   0.000093   0.000252  -0.000130
   60  C 16  S    0.020098   0.010605  -0.031263   0.991366   0.001487
   61  C 16  S   -0.006559  -0.006642  -0.000897   0.036873   0.000038
   62  C 16  X    0.002287  -0.004345  -0.000142   0.000212  -0.000021
   63  C 16  Y   -0.002029  -0.000381  -0.000018   0.000720  -0.000014
   64  C 16  Z   -0.003047  -0.000256  -0.000018   0.001015  -0.000020
   65  H 17  S   -0.000061   0.000023   0.000122  -0.006888  -0.000018
   66  C 18  S    0.028252   0.980785   0.005174  -0.009032   0.000153
   67  C 18  S   -0.000963   0.037205   0.000277  -0.007368  -0.000002
   68  C 18  X   -0.000542   0.000063  -0.000049   0.004469   0.000016
   69  C 18  Y   -0.000695   0.001006  -0.000114   0.000184  -0.000009
   70  C 18  Z   -0.000952   0.001412  -0.000161  -0.000031  -0.000014
   71  H 19  S   -0.000252  -0.006805  -0.000097   0.000148  -0.000009
   72  C 20  S    0.277814  -0.148052   0.001358   0.002669   0.000243
   73  C 20  S    0.010050  -0.012875   0.000356   0.000463  -0.000096
   74  C 20  X   -0.000210   0.002404  -0.000085  -0.000062   0.000072
   75  C 20  Y    0.000034   0.002358   0.000050  -0.000051  -0.000022
   76  C 20  Z    0.000067   0.003187   0.000077  -0.000067  -0.000036
   77  H 21  S   -0.001955   0.001128  -0.000070  -0.000096  -0.000009
   78  H 22  S   -0.000010   0.000003  -0.000117  -0.000003   0.000199
   79  H 23  S    0.000007   0.000000   0.000010   0.000001  -0.000019
   80  H 24  S   -0.000054   0.000001  -0.000158  -0.000006  -0.000189
   81  H 25  S    0.000002  -0.000000   0.000005   0.000000  -0.000004
   82  O 26  S    0.000000   0.000000  -0.000000  -0.000000   0.000003
   83  O 26  S   -0.000000  -0.000000   0.000002   0.000000  -0.000029
   84  O 26  X    0.000000   0.000000   0.000001   0.000000   0.000003
   85  O 26  Y    0.000000   0.000000  -0.000001  -0.000000   0.000023
   86  O 26  Z   -0.000000  -0.000000  -0.000002  -0.000000   0.000015
   87  H 27  S    0.000001   0.000000   0.000001   0.000000  -0.000004

                     16         17         18         19         20
                   -1.3477    -1.2578    -1.2200    -1.1538    -1.0745
                     A          A          A          A          A   
    1  N  1  S   -0.014864  -0.016168  -0.003936  -0.192010   0.005905
    2  N  1  S    0.045341   0.051429   0.012857   0.642899  -0.020390
    3  N  1  X    0.009871   0.006467   0.001667   0.038007   0.000937
    4  N  1  Y   -0.004064  -0.003044  -0.001005  -0.059445   0.002163
    5  N  1  Z   -0.000556  -0.000056  -0.001803  -0.080578   0.002039
    6  C  2  S   -0.026647  -0.004843  -0.005311  -0.113262  -0.001364
    7  C  2  S    0.065574   0.008453   0.013398   0.295156   0.003841
    8  C  2  X    0.007828  -0.012239   0.000599  -0.080461   0.005237
    9  C  2  Y   -0.000604   0.005299   0.002727   0.018050   0.001670
   10  C  2  Z    0.026938   0.000803  -0.001989   0.007469  -0.003201
   11  C  3  S   -0.134606   0.033474   0.001078  -0.006477  -0.000247
   12  C  3  S    0.316154  -0.071208  -0.002429   0.016220   0.000689
   13  C  3  X    0.048074  -0.170404  -0.003405  -0.022651  -0.000355
   14  C  3  Y   -0.015480   0.115830   0.002258  -0.001902   0.000506
   15  C  3  Z    0.059778   0.045798  -0.002775  -0.057640  -0.000610
   16  O  4  S   -0.144966   0.163653   0.003895   0.010335   0.000472
   17  O  4  S    0.498667  -0.575285  -0.013718  -0.036577  -0.001815
   18  O  4  X   -0.109493   0.094624   0.002767   0.003736   0.000002
   19  O  4  Y    0.064432  -0.052165  -0.000942  -0.004544  -0.000055
   20  O  4  Z   -0.013351   0.025968  -0.000493  -0.007776  -0.000185
   21  C  5  S   -0.006145  -0.001044  -0.012878  -0.047196  -0.008370
   22  C  5  S    0.014434   0.002735   0.034891   0.122489   0.022921
   23  C  5  X   -0.001553  -0.002154   0.012529  -0.019791   0.004318
   24  C  5  Y   -0.004349  -0.000107  -0.002502  -0.025565  -0.002463
   25  C  5  Z    0.004138   0.001150  -0.003013   0.017364  -0.003955
   26  H  6  S    0.002763   0.000981   0.005518   0.024090   0.003284
   27  H  7  S    0.001601   0.000507   0.005243   0.025188   0.006459
   28  C  8  S   -0.002114   0.001432  -0.059386  -0.012587  -0.012113
   29  C  8  S    0.004874  -0.003588   0.137265   0.030577   0.034101
   30  C  8  X   -0.001031  -0.000770   0.051447  -0.014194  -0.010107
   31  C  8  Y   -0.000369   0.000599   0.001660   0.000057  -0.021737
   32  C  8  Z    0.001417  -0.000942  -0.001302   0.004443  -0.029917
   33  C  9  S   -0.001187   0.001704  -0.097167   0.000547   0.038226
   34  C  9  S    0.002974  -0.004209   0.224720  -0.000366  -0.097945
   35  C  9  X   -0.000807   0.000233   0.043015  -0.009459  -0.041105
   36  C  9  Y   -0.001024   0.001334  -0.039097  -0.000249   0.006702
   37  C  9  Z    0.000225   0.000000  -0.060923   0.001114   0.013486
   38  N 10  S   -0.000580   0.001778  -0.178031   0.011363   0.070159
   39  N 10  S    0.001747  -0.005624   0.575738  -0.037879  -0.239636
   40  N 10  X   -0.000382   0.000808  -0.061294   0.000969   0.006042
   41  N 10  Y   -0.000038   0.000205  -0.024221   0.001741  -0.020802
   42  N 10  Z    0.000045   0.000022  -0.014968   0.001414  -0.037176
   43  H 11  S    0.000208  -0.000811   0.090030  -0.007226  -0.057168
   44  C 12  S   -0.000332   0.001002  -0.103971   0.005664  -0.058937
   45  C 12  S    0.000695  -0.002250   0.240490  -0.013664   0.154581
   46  C 12  X   -0.000143   0.000198  -0.010113  -0.002156  -0.031506
   47  C 12  Y    0.000121  -0.000418   0.044038  -0.002978  -0.055633
   48  C 12  Z    0.000193  -0.000620   0.061987  -0.003920  -0.076976
   49  C 13  S   -0.000539   0.000803  -0.061724  -0.001809  -0.085955
   50  C 13  S    0.001246  -0.001826   0.142775   0.005023   0.218933
   51  C 13  X   -0.000070  -0.000279   0.039158  -0.004963   0.013196
   52  C 13  Y    0.000176  -0.000162   0.017252   0.001256  -0.032078
   53  C 13  Z    0.000533  -0.000529   0.021241   0.002764  -0.047325
   54  C 14  S   -0.000122   0.000192  -0.018029  -0.001111  -0.108176
   55  C 14  S    0.000320  -0.000480   0.045332   0.002978   0.274830
   56  C 14  X    0.000044  -0.000127   0.012336  -0.000387   0.062741
   57  C 14  Y    0.000070  -0.000095   0.007889   0.000625  -0.002793
   58  C 14  Z    0.000115  -0.000148   0.010459   0.001103  -0.008155
   59  H 15  S    0.000029  -0.000065   0.006218   0.000979   0.051475
   60  C 16  S   -0.000029   0.000086  -0.010426   0.000068  -0.113296
   61  C 16  S    0.000065  -0.000202   0.024716  -0.000148   0.285820
   62  C 16  X   -0.000008  -0.000005   0.001908  -0.000511   0.025121
   63  C 16  Y    0.000017  -0.000045   0.004702   0.000044   0.034202
   64  C 16  Z    0.000024  -0.000059   0.006573   0.000127   0.047002
   65  H 17  S    0.000007  -0.000023   0.003053  -0.000002   0.052959
   66  C 18  S   -0.000021   0.000094  -0.012609   0.000760  -0.111658
   67  C 18  S    0.000048  -0.000220   0.029992  -0.001866   0.282627
   68  C 18  X   -0.000004   0.000005  -0.000437  -0.000276  -0.034159
   69  C 18  Y    0.000011  -0.000047   0.006222  -0.000442   0.028936
   70  C 18  Z    0.000015  -0.000068   0.008822  -0.000612   0.043086
   71  H 19  S    0.000005  -0.000026   0.003805  -0.000286   0.052329
   72  C 20  S   -0.000058   0.000241  -0.029683   0.002109  -0.097315
   73  C 20  S    0.000150  -0.000617   0.075701  -0.005414   0.245285
   74  C 20  X   -0.000052   0.000183  -0.020974   0.001177  -0.059397
   75  C 20  Y    0.000032  -0.000120   0.013522  -0.000930  -0.016832
   76  C 20  Z    0.000053  -0.000189   0.020672  -0.001392  -0.020047
   77  H 21  S    0.000017  -0.000086   0.011494  -0.001009   0.044354
   78  H 22  S    0.000746  -0.000898   0.034382   0.000057  -0.022020
   79  H 23  S    0.004946   0.006577   0.002270   0.125788  -0.004515
   80  H 24  S    0.008423  -0.001222   0.002738   0.053726   0.002202
   81  H 25  S    0.005883   0.007658   0.002071   0.124809  -0.004951
   82  O 26  S   -0.150375  -0.165880   0.000470   0.041604  -0.000322
   83  O 26  S    0.531214   0.601123  -0.001738  -0.156775   0.001278
   84  O 26  X   -0.004546  -0.043972  -0.000461  -0.000754   0.000212
   85  O 26  Y   -0.028419  -0.002597   0.000426   0.001980   0.000049
   86  O 26  Z   -0.094022  -0.080355  -0.000056   0.005671  -0.000082
   87  H 27  S    0.081226   0.113369   0.000117  -0.014229  -0.000292

                     21         22         23         24         25
                   -1.0255    -0.9593    -0.9368    -0.9133    -0.8376
                     A          A          A          A          A   
    1  N  1  S    0.060826   0.057919   0.020956  -0.045847   0.039006
    2  N  1  S   -0.214051  -0.209226  -0.076381   0.168681  -0.147357
    3  N  1  X    0.028683   0.059955   0.026932  -0.072306   0.128732
    4  N  1  Y    0.025855   0.026720   0.009399  -0.017383  -0.030881
    5  N  1  Z    0.019526   0.018031   0.006988  -0.016704   0.053876
    6  C  2  S   -0.041883  -0.074108  -0.031065   0.078902  -0.117009
    7  C  2  S    0.118473   0.216453   0.091812  -0.236271   0.366757
    8  C  2  X    0.066239   0.066978   0.023592  -0.049050   0.039351
    9  C  2  Y    0.036159   0.034670   0.009862  -0.005976  -0.117286
   10  C  2  Z   -0.032755  -0.022846  -0.004806   0.004646   0.110803
   11  C  3  S   -0.008489  -0.021288  -0.010005   0.028129  -0.077293
   12  C  3  S    0.025256   0.063275   0.030054  -0.084554   0.243105
   13  C  3  X   -0.014269  -0.030755  -0.014374   0.040846  -0.110862
   14  C  3  Y    0.014578   0.017960   0.007466  -0.013134   0.017027
   15  C  3  Z   -0.028859  -0.055395  -0.024712   0.063297  -0.145974
   16  O  4  S    0.012465   0.017085   0.007346  -0.017633   0.043553
   17  O  4  S   -0.047307  -0.066696  -0.028885   0.070383  -0.179285
   18  O  4  X    0.003743  -0.002119  -0.001487   0.009387  -0.039074
   19  O  4  Y    0.001649   0.002077   0.001132  -0.000427   0.004918
   20  O  4  Z   -0.008481  -0.014845  -0.006847   0.017264  -0.053421
   21  C  5  S   -0.123799  -0.102099  -0.029507   0.038575   0.117786
   22  C  5  S    0.344313   0.288463   0.083291  -0.109159  -0.353749
   23  C  5  X    0.046280  -0.023245  -0.019285   0.066549   0.000222
   24  C  5  Y   -0.013973  -0.018366  -0.006334   0.036253  -0.090584
   25  C  5  Z   -0.006885   0.025757   0.016583  -0.025517   0.068096
   26  H  6  S    0.078960   0.079785   0.026991  -0.025438  -0.130664
   27  H  7  S    0.078477   0.073336   0.021654  -0.038969  -0.153456
   28  C  8  S   -0.138997   0.014013   0.031683  -0.085810   0.006768
   29  C  8  S    0.359819  -0.040078  -0.083648   0.231264  -0.021239
   30  C  8  X   -0.003059  -0.085982  -0.033836   0.103811   0.139386
   31  C  8  Y    0.003754   0.024576   0.033484   0.054369  -0.013841
   32  C  8  Z    0.010728   0.050244   0.054064   0.059036   0.000294
   33  C  9  S   -0.060169   0.020088  -0.039946  -0.124270  -0.052727
   34  C  9  S    0.159961  -0.050528   0.115258   0.346897   0.148644
   35  C  9  X   -0.102151   0.008719   0.074575  -0.079580  -0.008398
   36  C  9  Y   -0.023616   0.012503   0.015378  -0.015484  -0.017518
   37  C  9  Z   -0.025860   0.019955   0.016691  -0.021755  -0.014852
   38  N 10  S    0.067133  -0.017041  -0.066432   0.043265   0.027109
   39  N 10  S   -0.238180   0.064846   0.241637  -0.159445  -0.104204
   40  N 10  X   -0.057978   0.049479   0.037479  -0.106368  -0.111862
   41  N 10  Y    0.019832  -0.011184   0.073827   0.059273   0.015079
   42  N 10  Z    0.024876  -0.016472   0.112152   0.084871   0.025335
   43  H 11  S   -0.073476   0.033685   0.101301  -0.072570  -0.080980
   44  C 12  S    0.039117  -0.023143   0.114563   0.060757   0.004635
   45  C 12  S   -0.104029   0.063919  -0.316245  -0.173507  -0.016318
   46  C 12  X   -0.075254   0.112405   0.047260   0.006817  -0.064671
   47  C 12  Y   -0.004813  -0.024971   0.038766  -0.026674  -0.006364
   48  C 12  Z   -0.000976  -0.043040   0.052840  -0.038144  -0.002548
   49  C 13  S   -0.066106   0.088813   0.084456   0.044231  -0.016433
   50  C 13  S    0.172244  -0.233847  -0.229012  -0.122905   0.042043
   51  C 13  X   -0.042566   0.025168  -0.089592  -0.017342   0.037833
   52  C 13  Y    0.029941   0.018878  -0.039254   0.056057   0.013386
   53  C 13  Z    0.046217   0.027854  -0.048154   0.079073   0.024526
   54  C 14  S   -0.024656   0.102936  -0.069696   0.072876   0.018898
   55  C 14  S    0.067421  -0.277280   0.186908  -0.197754  -0.052606
   56  C 14  X   -0.001001  -0.024867   0.016529  -0.007534   0.012552
   57  C 14  Y    0.021140  -0.014215  -0.067963  -0.017971   0.002416
   58  C 14  Z    0.030577  -0.018086  -0.097876  -0.026056   0.005543
   59  H 15  S    0.019509  -0.072924   0.055851  -0.060736  -0.027201
   60  C 16  S    0.014839   0.031198  -0.135066  -0.012540   0.001329
   61  C 16  S   -0.038161  -0.082005   0.363784   0.035760  -0.003782
   62  C 16  X   -0.028452   0.080129  -0.006027   0.087317   0.025794
   63  C 16  Y    0.002394  -0.024931   0.012771  -0.022752  -0.005331
   64  C 16  Z    0.005342  -0.040777   0.018524  -0.038410  -0.008694
   65  H 17  S   -0.008017  -0.021751   0.106040   0.012022  -0.002387
   66  C 18  S    0.045450  -0.079634  -0.051656  -0.096237  -0.017306
   67  C 18  S   -0.117954   0.212467   0.141908   0.262646   0.048465
   68  C 18  X   -0.006975   0.055299  -0.096189   0.018711  -0.000697
   69  C 18  Y   -0.015668   0.033091  -0.035086   0.009641  -0.002435
   70  C 18  Z   -0.021655   0.043092  -0.043636   0.012148  -0.003348
   71  H 19  S   -0.025746   0.057617   0.041997   0.082906   0.018787
   72  C 20  S    0.059515  -0.111794   0.071839  -0.044527   0.007157
   73  C 20  S   -0.154573   0.298208  -0.194784   0.121153  -0.019757
   74  C 20  X    0.020930  -0.020934   0.022591  -0.003689  -0.010153
   75  C 20  Y   -0.000235  -0.015762  -0.046252  -0.059151  -0.018128
   76  C 20  Z   -0.001682  -0.021035  -0.067037  -0.083989  -0.024682
   77  H 21  S   -0.036906   0.083235  -0.053270   0.034420  -0.014138
   78  H 22  S    0.033847  -0.006718   0.045917   0.102301   0.043143
   79  H 23  S   -0.052349  -0.061240  -0.024365   0.059909  -0.110969
   80  H 24  S    0.030404   0.054545   0.024237  -0.070953   0.137844
   81  H 25  S   -0.060535  -0.072157  -0.028052   0.065111  -0.050932
   82  O 26  S    0.002908   0.010346   0.004918  -0.013068   0.033735
   83  O 26  S   -0.011081  -0.041376  -0.019891   0.053392  -0.142785
   84  O 26  X    0.004140   0.007660   0.003458  -0.008812   0.022645
   85  O 26  Y    0.001605  -0.001018  -0.000983   0.005626  -0.031710
   86  O 26  Z   -0.004110  -0.012289  -0.006317   0.018261  -0.063740
   87  H 27  S   -0.007927  -0.014612  -0.006412   0.016736  -0.038713

                     26         27         28         29         30
                   -0.7831    -0.7494    -0.7106    -0.6926    -0.6692
                     A          A          A          A          A   
    1  N  1  S    0.000046   0.001616  -0.008177  -0.018650  -0.003853
    2  N  1  S   -0.000124  -0.006881   0.031974   0.076138   0.015914
    3  N  1  X    0.003437  -0.001346  -0.053473  -0.082026  -0.036327
    4  N  1  Y   -0.008359  -0.012579  -0.079893   0.006557  -0.097267
    5  N  1  Z    0.007524  -0.002756   0.048060   0.024385   0.090546
    6  C  2  S   -0.003423  -0.004730   0.013425   0.055495   0.002794
    7  C  2  S    0.011066   0.015160  -0.043942  -0.182036  -0.011470
    8  C  2  X    0.001937  -0.000146   0.035496   0.040982   0.036923
    9  C  2  Y   -0.016623  -0.031027  -0.088793   0.092051  -0.086086
   10  C  2  Z    0.016997  -0.021342   0.070452   0.194173   0.040064
   11  C  3  S   -0.007174   0.004297  -0.037112  -0.130736   0.019648
   12  C  3  S    0.023657  -0.015053   0.126154   0.454821  -0.072032
   13  C  3  X   -0.008768   0.000803  -0.035191  -0.079735  -0.003489
   14  C  3  Y    0.002918  -0.012046  -0.000609   0.105826  -0.042343
   15  C  3  Z   -0.011343   0.003825  -0.014998   0.102056  -0.106974
   16  O  4  S    0.004345  -0.001760   0.022114   0.071617  -0.012429
   17  O  4  S   -0.018257   0.007298  -0.099056  -0.324808   0.058639
   18  O  4  X   -0.003534  -0.000915  -0.044914  -0.147127   0.029692
   19  O  4  Y    0.002706  -0.006713   0.015415   0.119711  -0.041189
   20  O  4  Z   -0.005677   0.001130  -0.015700   0.048690  -0.065026
   21  C  5  S    0.014997   0.011270   0.030962  -0.018820   0.010878
   22  C  5  S   -0.047375  -0.035282  -0.096652   0.061156  -0.035692
   23  C  5  X    0.017388   0.006883   0.177276   0.037764   0.159415
   24  C  5  Y   -0.000048  -0.044126  -0.031569   0.113002  -0.010830
   25  C  5  Z    0.010441  -0.053312  -0.049919   0.037256  -0.008798
   26  H  6  S   -0.010114  -0.057272  -0.085335   0.101692  -0.032534
   27  H  7  S   -0.024763   0.013110  -0.077159  -0.002812  -0.079397
   28  C  8  S    0.011404  -0.013684  -0.107953   0.004747  -0.047776
   29  C  8  S   -0.025033   0.050263   0.328894  -0.012414   0.160694
   30  C  8  X   -0.004398  -0.047145  -0.026681  -0.037714  -0.089322
   31  C  8  Y    0.043040  -0.099637  -0.018121   0.026782   0.008646
   32  C  8  Z    0.064297  -0.135000  -0.015128   0.011353   0.038041
   33  C  9  S   -0.079376   0.054547   0.057867   0.004860   0.006830
   34  C  9  S    0.245928  -0.164558  -0.184522  -0.014012  -0.017967
   35  C  9  X    0.025223   0.088076  -0.170195  -0.000587  -0.097169
   36  C  9  Y    0.067827  -0.015638  -0.078258   0.032903   0.073405
   37  C  9  Z    0.095134  -0.025250  -0.092157   0.034944   0.128948
   38  N 10  S    0.004158  -0.038097  -0.012171  -0.003073   0.003599
   39  N 10  S   -0.011448   0.146005   0.046933   0.012965  -0.012970
   40  N 10  X    0.058202   0.128935   0.171371   0.067152   0.337165
   41  N 10  Y    0.107008   0.079231  -0.086326   0.022592   0.053816
   42  N 10  Z    0.152741   0.119965  -0.123846   0.026174   0.085818
   43  H 11  S    0.067379   0.156197   0.088056   0.055306   0.244182
   44  C 12  S    0.041322   0.088337   0.020134  -0.003810  -0.014178
   45  C 12  S   -0.120908  -0.265878  -0.060883   0.012521   0.044943
   46  C 12  X    0.116277  -0.091886   0.188072  -0.037571   0.016520
   47  C 12  Y   -0.092464   0.022130   0.051120  -0.017066  -0.101846
   48  C 12  Z   -0.137036   0.041614   0.062095  -0.025919  -0.133479
   49  C 13  S    0.016619  -0.087470   0.036075  -0.017415  -0.026684
   50  C 13  S   -0.045313   0.260179  -0.100452   0.053156   0.088591
   51  C 13  X   -0.117936  -0.141777  -0.146631   0.022711   0.009557
   52  C 13  Y   -0.089028  -0.005893   0.081176  -0.021462  -0.025185
   53  C 13  Z   -0.117424   0.003345   0.130072  -0.044939  -0.025843
   54  C 14  S   -0.098292  -0.007896  -0.016021   0.007791   0.047610
   55  C 14  S    0.283644   0.028500   0.053512  -0.025711  -0.152715
   56  C 14  X   -0.053316  -0.030349  -0.119103   0.054765   0.156671
   57  C 14  Y    0.026440   0.121866  -0.054179   0.029817   0.032634
   58  C 14  Z    0.041760   0.177225  -0.068300   0.033126   0.040407
   59  H 15  S    0.136803   0.020375   0.100779  -0.051989  -0.176519
   60  C 16  S    0.070345   0.082326  -0.028375   0.007254  -0.025792
   61  C 16  S   -0.205605  -0.240655   0.089602  -0.023373   0.077668
   62  C 16  X   -0.121988   0.122657  -0.097657   0.049508   0.107694
   63  C 16  Y    0.060861   0.005899  -0.041799   0.014815   0.005709
   64  C 16  Z    0.095107   0.000725  -0.052904   0.016119   0.002501
   65  H 17  S   -0.104686  -0.128699   0.100656  -0.036165  -0.000525
   66  C 18  S    0.058312  -0.093073   0.020389  -0.009216   0.013049
   67  C 18  S   -0.171984   0.275514  -0.057363   0.026960  -0.043376
   68  C 18  X    0.126055   0.119632   0.036774  -0.027847  -0.164863
   69  C 18  Y    0.078782  -0.013636  -0.018930   0.001304   0.012063
   70  C 18  Z    0.103984  -0.027275  -0.029226   0.003062   0.029729
   71  H 19  S   -0.088486   0.161044   0.006124   0.000317  -0.095499
   72  C 20  S   -0.100040   0.015864  -0.036876   0.017741   0.022056
   73  C 20  S    0.286415  -0.049241   0.116855  -0.056988  -0.075443
   74  C 20  X    0.050116   0.023807   0.136839  -0.053408  -0.138618
   75  C 20  Y    0.015281  -0.122152   0.030356  -0.004070   0.056132
   76  C 20  Z    0.018710  -0.174158   0.034394  -0.003362   0.093017
   77  H 21  S    0.139826  -0.010890   0.137625  -0.058398  -0.119780
   78  H 22  S    0.157696  -0.083595  -0.158062   0.025927   0.088357
   79  H 23  S   -0.008146  -0.004242  -0.031242   0.039305  -0.075310
   80  H 24  S    0.008529   0.033077   0.014265  -0.193383   0.036167
   81  H 25  S    0.004693   0.005699   0.084823   0.049697   0.096892
   82  O 26  S    0.003060  -0.003184   0.011466   0.045429  -0.002472
   83  O 26  S   -0.013291   0.014180  -0.051093  -0.204993   0.010877
   84  O 26  X    0.003271  -0.006325   0.039849   0.295885  -0.137705
   85  O 26  Y   -0.003703  -0.000490  -0.042930  -0.182379   0.064053
   86  O 26  Z   -0.007298   0.008899  -0.036788  -0.170176   0.022038
   87  H 27  S   -0.003866   0.003276  -0.038991  -0.239713   0.109466

                     31         32         33         34         35
                   -0.6484    -0.6169    -0.6023    -0.5984    -0.5808
                     A          A          A          A          A   
    1  N  1  S   -0.020560  -0.010144   0.000839  -0.003086  -0.004472
    2  N  1  S    0.094497   0.048145  -0.004772   0.017722   0.029116
    3  N  1  X    0.047304   0.124377  -0.017725   0.100268   0.400451
    4  N  1  Y    0.035419   0.392991   0.050249  -0.084662  -0.092446
    5  N  1  Z    0.214877  -0.187062  -0.058128   0.131449   0.100549
    6  C  2  S    0.028508  -0.018311  -0.004902   0.008413  -0.030241
    7  C  2  S   -0.096239   0.070903   0.016519  -0.027216   0.120246
    8  C  2  X    0.012540  -0.040809   0.019288  -0.093160  -0.338065
    9  C  2  Y    0.144596   0.227276   0.002047   0.009886   0.039835
   10  C  2  Z    0.279280   0.023307  -0.029406   0.081143   0.010970
   11  C  3  S   -0.002342   0.003963   0.004321  -0.006980   0.045310
   12  C  3  S   -0.001024  -0.013641  -0.014470   0.024407  -0.152340
   13  C  3  X   -0.060708   0.018264   0.026025  -0.067820  -0.107161
   14  C  3  Y   -0.001441   0.084635   0.018996  -0.024812   0.029074
   15  C  3  Z   -0.256401  -0.027112  -0.002461   0.017788   0.230001
   16  O  4  S   -0.022069  -0.010809   0.000920  -0.006493  -0.044824
   17  O  4  S    0.110021   0.053563  -0.004828   0.033688   0.221739
   18  O  4  X    0.060362   0.057203   0.010776  -0.002096   0.135218
   19  O  4  Y   -0.056739   0.025583   0.017188  -0.037340  -0.083916
   20  O  4  Z   -0.137620  -0.001825  -0.005517   0.029246   0.243818
   21  C  5  S   -0.012568   0.035273   0.010439  -0.010511   0.012668
   22  C  5  S    0.042260  -0.114624  -0.036528   0.033678  -0.043374
   23  C  5  X    0.024026  -0.037912   0.029334  -0.114188  -0.050635
   24  C  5  Y    0.150933  -0.100767  -0.017594   0.059340   0.083132
   25  C  5  Z    0.132132   0.126141   0.055185  -0.123044   0.012985
   26  H  6  S    0.166665  -0.049074   0.004374   0.005802   0.046601
   27  H  7  S   -0.064685  -0.118329  -0.059512   0.150283  -0.004330
   28  C  8  S    0.009949  -0.031116   0.024024   0.025146  -0.022962
   29  C  8  S   -0.035344   0.101215  -0.072679  -0.074362   0.067437
   30  C  8  X    0.016471   0.100351  -0.041977  -0.018167   0.098729
   31  C  8  Y    0.038495  -0.061705   0.024751  -0.075080   0.087885
   32  C  8  Z    0.029891  -0.025558   0.068625  -0.191468   0.024758
   33  C  9  S    0.010912   0.006277  -0.026553  -0.006445  -0.003766
   34  C  9  S   -0.038121  -0.025382   0.089807   0.027209   0.005652
   35  C  9  X   -0.020220  -0.071120  -0.103915   0.178974  -0.166802
   36  C  9  Y   -0.023707  -0.039529   0.150074   0.095726   0.008653
   37  C  9  Z   -0.042536  -0.002958   0.242709   0.070202  -0.038412
   38  N 10  S   -0.006921   0.006477   0.019283   0.014212   0.002994
   39  N 10  S    0.027872  -0.029553  -0.078657  -0.061426  -0.013266
   40  N 10  X   -0.044656   0.174518   0.108296  -0.021301   0.139364
   41  N 10  Y   -0.034718   0.028708  -0.126451   0.132187  -0.016894
   42  N 10  Z   -0.058123   0.083647  -0.177062   0.146743  -0.085898
   43  H 11  S   -0.038054   0.142911  -0.015681   0.019216   0.077879
   44  C 12  S    0.003871   0.022040  -0.062429   0.007296  -0.000910
   45  C 12  S   -0.011003  -0.074737   0.215777  -0.025716   0.003455
   46  C 12  X   -0.017804   0.005862   0.070935  -0.068545   0.047126
   47  C 12  Y    0.048429  -0.052666   0.035504  -0.045577   0.027230
   48  C 12  Z    0.060855  -0.045954   0.052695  -0.087587  -0.004443
   49  C 13  S    0.003336  -0.028805  -0.012933  -0.064583   0.011695
   50  C 13  S   -0.012871   0.095068   0.045510   0.214859  -0.039210
   51  C 13  X    0.004120  -0.031387  -0.012170  -0.007726  -0.015749
   52  C 13  Y   -0.011564   0.025562  -0.058514   0.067241   0.020453
   53  C 13  Z   -0.031893   0.068513  -0.069505   0.055332  -0.018733
   54  C 14  S   -0.025516   0.019678  -0.015958   0.046772  -0.013056
   55  C 14  S    0.081175  -0.062393   0.058215  -0.148268   0.043324
   56  C 14  X   -0.035111   0.043784  -0.169329   0.002673  -0.015500
   57  C 14  Y    0.008806  -0.002314   0.078971   0.043472   0.006217
   58  C 14  Z    0.006965   0.003781   0.129955   0.044275  -0.011049
   59  H 15  S    0.054111  -0.067432   0.148933  -0.077295   0.032074
   60  C 16  S    0.021922  -0.022226   0.031975  -0.038441   0.010783
   61  C 16  S   -0.068982   0.072681  -0.098955   0.131615  -0.037038
   62  C 16  X   -0.012804  -0.018906   0.054527  -0.071178   0.032699
   63  C 16  Y    0.018705  -0.033347  -0.100934  -0.148830   0.040584
   64  C 16  Z    0.024758  -0.041949  -0.144698  -0.215754   0.045397
   65  H 17  S   -0.046525   0.075288   0.057683   0.268040  -0.072799
   66  C 18  S   -0.017385   0.020817  -0.030479   0.043711  -0.013972
   67  C 18  S    0.055599  -0.066956   0.107165  -0.139379   0.046104
   68  C 18  X    0.068519  -0.031524   0.051397  -0.007577  -0.008200
   69  C 18  Y   -0.010886   0.001310  -0.174354  -0.060406   0.006528
   70  C 18  Z   -0.021691   0.008686  -0.249521  -0.091502   0.000520
   71  H 19  S    0.064594  -0.048292   0.268459   0.003104   0.015844
   72  C 20  S    0.007689  -0.016878   0.044539  -0.030714   0.011653
   73  C 20  S   -0.023224   0.054542  -0.139967   0.106703  -0.040649
   74  C 20  X    0.027250   0.058978   0.025746   0.191524  -0.054700
   75  C 20  Y   -0.032985   0.017195   0.075819   0.071557   0.003852
   76  C 20  Z   -0.051765   0.030595   0.109001   0.077710  -0.007148
   77  H 21  S    0.006024   0.073365  -0.043562   0.204247  -0.062429
   78  H 22  S   -0.049867  -0.030516   0.265738   0.107005  -0.020821
   79  H 23  S   -0.103769   0.235935   0.059514  -0.143163  -0.251508
   80  H 24  S   -0.230716  -0.133308   0.024144  -0.063852  -0.030843
   81  H 25  S    0.019963  -0.349040  -0.041541   0.051209  -0.064755
   82  O 26  S    0.033314   0.005747  -0.005924   0.017121   0.005518
   83  O 26  S   -0.157333  -0.028359   0.028384  -0.082544  -0.029546
   84  O 26  X   -0.276537   0.005969   0.019245  -0.040522   0.097742
   85  O 26  Y    0.135269   0.061879   0.020081  -0.045030  -0.124557
   86  O 26  Z   -0.098899  -0.039406   0.019051  -0.061274  -0.020031
   87  H 27  S    0.245387   0.022222  -0.011154   0.027654  -0.085859

                     36         37         38         39         40
                   -0.5565    -0.5428    -0.5369    -0.5241    -0.5177
                     A          A          A          A          A   
    1  N  1  S    0.006414   0.005915  -0.010478   0.003567   0.007660
    2  N  1  S   -0.031842  -0.027300   0.049444  -0.018944  -0.036081
    3  N  1  X   -0.056564   0.015758   0.024909  -0.051691   0.021896
    4  N  1  Y   -0.176238   0.088433  -0.015938  -0.066946  -0.011180
    5  N  1  Z    0.029580  -0.106078   0.092246  -0.012277  -0.067568
    6  C  2  S   -0.017182   0.002023  -0.001117  -0.017013   0.001643
    7  C  2  S    0.060892  -0.009867   0.008653   0.061669  -0.008789
    8  C  2  X    0.057446  -0.041967   0.013016   0.066745  -0.051656
    9  C  2  Y    0.043869  -0.135271   0.130037   0.044303  -0.101678
   10  C  2  Z   -0.102729   0.017477   0.009554  -0.041838  -0.008114
   11  C  3  S    0.035878  -0.015462   0.010009   0.021274  -0.004083
   12  C  3  S   -0.123766   0.050680  -0.030883  -0.074462   0.008216
   13  C  3  X    0.085491  -0.019313  -0.027087   0.075284   0.049238
   14  C  3  Y    0.117760  -0.156000   0.142703   0.165026  -0.192071
   15  C  3  Z    0.053940  -0.023493   0.025948  -0.024505   0.006005
   16  O  4  S   -0.015193   0.019630  -0.022956  -0.015647   0.027457
   17  O  4  S    0.073233  -0.100847   0.119620   0.078600  -0.146176
   18  O  4  X    0.116529  -0.140678   0.144218   0.143117  -0.193904
   19  O  4  Y    0.053145  -0.044229   0.015183   0.066404  -0.014811
   20  O  4  Z    0.062611  -0.054033   0.064781   0.008421  -0.046232
   21  C  5  S   -0.012262   0.009080  -0.004584   0.002027   0.003495
   22  C  5  S    0.044539  -0.035832   0.019391  -0.005223  -0.015472
   23  C  5  X    0.047558  -0.012360   0.064810   0.064960  -0.074486
   24  C  5  Y    0.010894   0.127378  -0.178601  -0.006378   0.220734
   25  C  5  Z    0.293743  -0.071214  -0.038167   0.188804   0.141696
   26  H  6  S    0.167039   0.041916  -0.145681   0.085437   0.234649
   27  H  7  S   -0.224134   0.057344  -0.018599  -0.178812  -0.046724
   28  C  8  S    0.017696   0.002226  -0.003212  -0.000255   0.005751
   29  C  8  S   -0.060193  -0.009030   0.020874   0.002893  -0.030293
   30  C  8  X    0.032554   0.021411  -0.122444  -0.009584   0.162655
   31  C  8  Y   -0.044218   0.155100  -0.096923   0.097328   0.022665
   32  C  8  Z    0.114730  -0.018505   0.010965  -0.073203   0.072090
   33  C  9  S    0.009605  -0.006270  -0.008883   0.005146  -0.012931
   34  C  9  S   -0.037460   0.018821   0.040338  -0.015733   0.039447
   35  C  9  X   -0.031025  -0.106870   0.121229   0.062584  -0.013427
   36  C  9  Y   -0.078504   0.129355  -0.064687   0.109433  -0.197461
   37  C  9  Z    0.052521  -0.059520   0.025243  -0.199945  -0.164091
   38  N 10  S    0.000236  -0.005802  -0.013316  -0.008880   0.000406
   39  N 10  S   -0.004602   0.024739   0.061934   0.041637  -0.000708
   40  N 10  X    0.052191   0.016587  -0.232331  -0.079768  -0.049701
   41  N 10  Y   -0.098454   0.094890  -0.139187   0.395332  -0.048482
   42  N 10  Z    0.077249  -0.253839  -0.026950  -0.131568   0.214793
   43  H 11  S    0.052292  -0.027817  -0.202815  -0.025107   0.011343
   44  C 12  S    0.018034   0.023758   0.016015   0.003767   0.011258
   45  C 12  S   -0.060456  -0.077326  -0.051722  -0.015179  -0.043836
   46  C 12  X   -0.141658   0.032267   0.238330   0.034225   0.119171
   47  C 12  Y   -0.027757   0.212804  -0.006076   0.164300  -0.183425
   48  C 12  Z    0.117153   0.038698   0.091447  -0.247500  -0.068382
   49  C 13  S   -0.034885  -0.012061   0.012353  -0.003148  -0.001308
   50  C 13  S    0.113548   0.038338  -0.039959   0.011751   0.002080
   51  C 13  X    0.101982  -0.055743  -0.242507  -0.066490  -0.100396
   52  C 13  Y   -0.103838   0.022574  -0.118231   0.138001  -0.123093
   53  C 13  Z   -0.021426  -0.174498  -0.044809  -0.124228  -0.038996
   54  C 14  S   -0.001675  -0.013295  -0.007485   0.005324  -0.003554
   55  C 14  S    0.000942   0.038969   0.024812  -0.014921   0.017298
   56  C 14  X    0.194242   0.273600   0.104543  -0.096105  -0.082996
   57  C 14  Y   -0.033916   0.086290   0.080034   0.140972   0.075685
   58  C 14  Z    0.004070   0.001270   0.161624   0.025103   0.193257
   59  H 15  S   -0.168891  -0.222840  -0.089312   0.064355   0.069929
   60  C 16  S   -0.011217  -0.015918  -0.014104   0.003760   0.006144
   61  C 16  S    0.036626   0.049886   0.047177  -0.009344  -0.017516
   62  C 16  X   -0.103794   0.056756   0.243345   0.057267   0.171372
   63  C 16  Y   -0.005063   0.123206   0.027451  -0.002675  -0.098745
   64  C 16  Z    0.038280   0.103599   0.058795  -0.145287  -0.089901
   65  H 17  S    0.035033  -0.117055  -0.118457   0.068545   0.030050
   66  C 18  S    0.020303   0.008852  -0.001658   0.002181   0.003142
   67  C 18  S   -0.066045  -0.026757   0.007391  -0.008020  -0.008769
   68  C 18  X    0.105406  -0.047578  -0.241773  -0.068466  -0.160524
   69  C 18  Y   -0.058407  -0.019485  -0.051799   0.070816  -0.093010
   70  C 18  Z   -0.050724  -0.099792  -0.020877  -0.054225  -0.050122
   71  H 19  S    0.067747   0.032664  -0.075660  -0.032352  -0.010801
   72  C 20  S    0.000117   0.010737  -0.001689  -0.010421  -0.008904
   73  C 20  S    0.004714  -0.029461   0.011471   0.034381   0.031488
   74  C 20  X    0.242317   0.257862   0.097929  -0.070383  -0.011802
   75  C 20  Y   -0.062917   0.074479   0.065684   0.156896   0.059749
   76  C 20  Z   -0.040196  -0.035283   0.143774  -0.019199   0.192913
   77  H 21  S    0.204322   0.212950   0.095623  -0.036755   0.014153
   78  H 22  S   -0.016716   0.028757   0.005066  -0.099879  -0.207081
   79  H 23  S   -0.095856   0.101015  -0.068777  -0.017830   0.022584
   80  H 24  S    0.045994   0.074299  -0.093118   0.023201   0.075928
   81  H 25  S    0.157363  -0.104820   0.033812   0.067970  -0.022585
   82  O 26  S   -0.025036  -0.002566   0.011826  -0.016905  -0.017775
   83  O 26  S    0.122052   0.013854  -0.060091   0.083696   0.090483
   84  O 26  X    0.149041  -0.089231   0.056187   0.143848  -0.057819
   85  O 26  Y    0.073034  -0.070952   0.041001   0.151300  -0.077860
   86  O 26  Z    0.093702   0.053062  -0.100837   0.035390   0.169116
   87  H 27  S   -0.092800   0.025984  -0.004682  -0.062753  -0.009649

                     41         42         43         44         45
                   -0.4979    -0.4872    -0.4788    -0.4597    -0.4446
                     A          A          A          A          A   
    1  N  1  S   -0.009718   0.021317  -0.015673  -0.009064  -0.001581
    2  N  1  S    0.046353  -0.101969   0.076228   0.041254   0.003544
    3  N  1  X    0.143282  -0.163553   0.056819   0.214040   0.022662
    4  N  1  Y   -0.107466  -0.054919   0.028537   0.055719  -0.033490
    5  N  1  Z    0.105998  -0.052763   0.109674  -0.133517  -0.044007
    6  C  2  S   -0.002888   0.005997  -0.000774   0.007472  -0.006678
    7  C  2  S    0.018896  -0.034441   0.011515  -0.025355   0.026571
    8  C  2  X   -0.101038   0.101225  -0.011901  -0.208680   0.018859
    9  C  2  Y    0.133633  -0.093832   0.143229  -0.238458   0.056262
   10  C  2  Z   -0.019589   0.009513  -0.042215   0.148493   0.154933
   11  C  3  S   -0.015547  -0.008292  -0.004194   0.001495   0.012424
   12  C  3  S    0.039376   0.041626   0.008631  -0.004303  -0.032873
   13  C  3  X    0.395559  -0.094072   0.050986   0.094428  -0.100335
   14  C  3  Y    0.040367   0.265310  -0.094458   0.151499  -0.063031
   15  C  3  Z   -0.078209  -0.093757   0.069782  -0.107844  -0.156834
   16  O  4  S    0.059877  -0.033140   0.017844  -0.002328  -0.017369
   17  O  4  S   -0.322219   0.182836  -0.097372   0.012235   0.093668
   18  O  4  X   -0.252300   0.287625  -0.150336   0.103751   0.118945
   19  O  4  Y    0.357806  -0.012825   0.048335   0.097306  -0.213275
   20  O  4  Z   -0.154185  -0.064782   0.066779  -0.136018  -0.235353
   21  C  5  S    0.008103   0.012143  -0.017022   0.012890  -0.001155
   22  C  5  S   -0.028130  -0.048606   0.067701  -0.053200   0.005837
   23  C  5  X   -0.188951  -0.246385   0.099763   0.260021   0.003056
   24  C  5  Y   -0.060030   0.055415  -0.230112   0.223690   0.019625
   25  C  5  Z   -0.068472  -0.174831  -0.072372  -0.173655   0.012796
   26  H  6  S   -0.078946  -0.049065  -0.214843   0.040749   0.017290
   27  H  7  S    0.130663   0.268761  -0.002455   0.006027  -0.008694
   28  C  8  S    0.002356   0.008327  -0.018357  -0.018235  -0.012351
   29  C  8  S   -0.013167  -0.045613   0.064097   0.074590   0.049715
   30  C  8  X    0.138906   0.250409  -0.086984  -0.227631  -0.023236
   31  C  8  Y   -0.016532   0.085844   0.070998   0.075569  -0.098888
   32  C  8  Z   -0.041052   0.050907   0.153722   0.001924  -0.144933
   33  C  9  S   -0.010400  -0.024354  -0.008125   0.013676   0.010657
   34  C  9  S    0.031227   0.075953   0.033373  -0.038569  -0.036095
   35  C  9  X   -0.096531  -0.160741   0.031656   0.115321   0.117635
   36  C  9  Y    0.011109  -0.097401  -0.100688   0.000005   0.038068
   37  C  9  Z    0.026300  -0.118875  -0.162764  -0.020863   0.051255
   38  N 10  S    0.008532   0.014539  -0.001413  -0.013868   0.013835
   39  N 10  S   -0.039339  -0.066527   0.009262   0.065362  -0.063906
   40  N 10  X    0.094472   0.118153  -0.069978  -0.127209   0.004475
   41  N 10  Y   -0.033392   0.007373   0.162051  -0.057714   0.054107
   42  N 10  Z   -0.061140   0.082956   0.138093   0.083374   0.093552
   43  H 11  S    0.044753   0.109637   0.009386  -0.081129   0.016733
   44  C 12  S    0.006122  -0.001101  -0.024509  -0.008361  -0.014711
   45  C 12  S   -0.021629  -0.000622   0.083115   0.032026   0.048466
   46  C 12  X    0.032911   0.009653  -0.005048   0.029185   0.004768
   47  C 12  Y    0.030835  -0.081955  -0.090247  -0.084194  -0.046635
   48  C 12  Z    0.022894  -0.072459  -0.198399   0.023511  -0.065064
   49  C 13  S   -0.001029   0.008513   0.025793   0.007345   0.007279
   50  C 13  S    0.002378  -0.034698  -0.091372  -0.022854  -0.020195
   51  C 13  X   -0.024507   0.059629   0.102050  -0.028214   0.054209
   52  C 13  Y    0.043672  -0.025095  -0.073862  -0.075510   0.143394
   53  C 13  Z    0.042398  -0.039274  -0.140368  -0.060032   0.188772
   54  C 14  S   -0.001521  -0.011723  -0.019123  -0.001391  -0.002660
   55  C 14  S    0.006849   0.041254   0.060179  -0.000041   0.012129
   56  C 14  X   -0.008534   0.026362   0.125901   0.091257  -0.049940
   57  C 14  Y   -0.003878  -0.009166  -0.021870  -0.018227  -0.128428
   58  C 14  Z   -0.023150  -0.011374  -0.067347   0.030752  -0.196840
   59  H 15  S    0.013851   0.006952  -0.082051  -0.092737   0.072839
   60  C 16  S   -0.003724   0.006393   0.017349   0.004566  -0.005763
   61  C 16  S    0.011608  -0.025558  -0.065551  -0.015139   0.011198
   62  C 16  X    0.047270   0.029368  -0.150385  -0.124295   0.058354
   63  C 16  Y    0.038464   0.030443   0.042966  -0.061782   0.138993
   64  C 16  Z    0.038629   0.050416   0.042578  -0.002437   0.181986
   65  H 17  S   -0.059166  -0.076281  -0.022676   0.082379  -0.237366
   66  C 18  S   -0.005483   0.002283   0.013362   0.007378  -0.005637
   67  C 18  S    0.019072  -0.002949  -0.038106  -0.026006   0.028059
   68  C 18  X   -0.049855  -0.015948   0.168797   0.131545  -0.081966
   69  C 18  Y    0.013967  -0.095244  -0.135868  -0.051963  -0.093196
   70  C 18  Z    0.011759  -0.117419  -0.239669   0.014974  -0.134733
   71  H 19  S   -0.029222   0.112843   0.295931   0.071698   0.114952
   72  C 20  S    0.002351   0.009012   0.012598  -0.002213   0.010403
   73  C 20  S   -0.007518  -0.031011  -0.047103   0.004905  -0.034354
   74  C 20  X    0.018044   0.043303  -0.032498  -0.068183   0.054420
   75  C 20  Y    0.006428   0.062417   0.128929  -0.061732   0.103680
   76  C 20  Z   -0.005326   0.111823   0.138229   0.034561   0.139478
   77  H 21  S    0.014255   0.033800  -0.047590  -0.073212   0.047921
   78  H 22  S    0.048538  -0.107569  -0.188057  -0.045674   0.054226
   79  H 23  S   -0.170960   0.069181  -0.071484   0.042920   0.006023
   80  H 24  S   -0.109121   0.072894  -0.102755   0.070898  -0.122706
   81  H 25  S    0.061563   0.074643  -0.002447  -0.171812   0.009980
   82  O 26  S   -0.022649   0.018039   0.009047  -0.019113  -0.055302
   83  O 26  S    0.117632  -0.092057  -0.046246   0.099219   0.286882
   84  O 26  X    0.084803   0.099423  -0.097025   0.208861   0.184979
   85  O 26  Y    0.316947   0.177605  -0.088450   0.305445  -0.090360
   86  O 26  Z    0.172514  -0.275534   0.025869   0.022034   0.368079
   87  H 27  S    0.029167  -0.001226   0.057632  -0.067318  -0.225140

                     46         47         48         49         50
                   -0.4385    -0.4167    -0.4139    -0.3697    -0.3285
                     A          A          A          A          A   
    1  N  1  S    0.000397   0.003532   0.013107  -0.068256  -0.000192
    2  N  1  S   -0.005039  -0.016967  -0.063430   0.347197   0.000541
    3  N  1  X   -0.016941  -0.046654  -0.054535  -0.142660  -0.020579
    4  N  1  Y   -0.053444  -0.014447  -0.048103   0.477512   0.001811
    5  N  1  Z    0.003264   0.017591  -0.039724   0.623647   0.019241
    6  C  2  S   -0.006903  -0.004881  -0.001596  -0.005069   0.003686
    7  C  2  S    0.027326   0.017609   0.002200   0.017967  -0.014510
    8  C  2  X    0.058766   0.046571   0.025111   0.178807   0.004384
    9  C  2  Y    0.136486   0.049306  -0.007711  -0.144404   0.042153
   10  C  2  Z    0.109581  -0.022395  -0.041026   0.030362  -0.015938
   11  C  3  S    0.005667   0.000475  -0.001362   0.016364   0.000914
   12  C  3  S   -0.007331  -0.002573   0.003434  -0.064366  -0.003474
   13  C  3  X   -0.108141  -0.006304  -0.001249   0.022621  -0.138422
   14  C  3  Y   -0.060320  -0.009204  -0.004325   0.012528  -0.237819
   15  C  3  Z   -0.143378   0.001673   0.021785   0.025320   0.060392
   16  O  4  S   -0.014957  -0.000770   0.001375  -0.002289   0.000614
   17  O  4  S    0.082081   0.003576  -0.007176   0.012378  -0.003693
   18  O  4  X    0.103965  -0.006385  -0.017344   0.059125  -0.330309
   19  O  4  Y   -0.203325  -0.012666   0.009043   0.035178  -0.493845
   20  O  4  Z   -0.236584   0.013012   0.035836   0.199293   0.117847
   21  C  5  S   -0.002775   0.003419   0.011551   0.007703  -0.008434
   22  C  5  S    0.012376  -0.011981  -0.045184  -0.033313   0.033760
   23  C  5  X   -0.107450  -0.084684  -0.156215  -0.040248  -0.016720
   24  C  5  Y   -0.119286  -0.015036   0.082014   0.067708  -0.055360
   25  C  5  Z   -0.086603   0.056581   0.121244  -0.042608   0.030665
   26  H  6  S   -0.152400   0.026121   0.148385   0.040215  -0.005104
   27  H  7  S    0.131688  -0.017960  -0.033051   0.051883  -0.015628
   28  C  8  S    0.010527  -0.002469  -0.008444   0.006275  -0.000478
   29  C  8  S   -0.044035   0.009730   0.034858  -0.025382  -0.000035
   30  C  8  X    0.074766   0.066811   0.130640   0.050068   0.008104
   31  C  8  Y    0.071494   0.008657  -0.171549   0.014618  -0.057170
   32  C  8  Z    0.133685  -0.114183  -0.192873  -0.027261   0.046628
   33  C  9  S   -0.019501  -0.003040  -0.006478  -0.003856  -0.002373
   34  C  9  S    0.067519   0.010232   0.023233   0.012783   0.007865
   35  C  9  X   -0.141792  -0.013508   0.058928  -0.017256  -0.006926
   36  C  9  Y   -0.062927   0.204014  -0.053688  -0.000098  -0.021988
   37  C  9  Z   -0.041409  -0.125879   0.078988  -0.008376   0.016954
   38  N 10  S   -0.010372  -0.002444   0.001977   0.001832   0.000165
   39  N 10  S    0.048530   0.013587  -0.006394  -0.008844  -0.000555
   40  N 10  X    0.013568   0.002666  -0.025348   0.011889   0.004581
   41  N 10  Y   -0.079750   0.305753  -0.156511  -0.030994   0.037524
   42  N 10  Z   -0.094755  -0.248906   0.014447   0.008659  -0.030153
   43  H 11  S   -0.013228  -0.021826  -0.069836   0.005479   0.001368
   44  C 12  S    0.013879   0.004661   0.009291   0.001805   0.000051
   45  C 12  S   -0.045677  -0.016202  -0.032744  -0.006949  -0.000115
   46  C 12  X    0.051484   0.120586   0.334372   0.020227  -0.002916
   47  C 12  Y    0.047656  -0.051501   0.003596  -0.008561   0.024448
   48  C 12  Z    0.042241   0.014837  -0.054548   0.005220  -0.016176
   49  C 13  S   -0.003967  -0.004754  -0.009754  -0.000735   0.000223
   50  C 13  S    0.008061   0.020304   0.044904   0.002748  -0.001085
   51  C 13  X   -0.091225  -0.104314  -0.319417  -0.017067   0.005313
   52  C 13  Y   -0.126553  -0.110377   0.104844   0.009132  -0.053679
   53  C 13  Z   -0.193610   0.133090   0.084125  -0.002027   0.032646
   54  C 14  S   -0.002406  -0.003037  -0.008644   0.000066  -0.000323
   55  C 14  S    0.004827   0.009599   0.027251  -0.000178   0.001233
   56  C 14  X    0.088570   0.085608   0.205517   0.015943   0.000597
   57  C 14  Y    0.143856  -0.260471   0.061628   0.010992  -0.039766
   58  C 14  Z    0.164338   0.159847  -0.111245  -0.004814   0.030863
   59  H 15  S   -0.108552  -0.081342  -0.229000  -0.015608   0.001572
   60  C 16  S    0.007252  -0.000736  -0.002581  -0.000491   0.000256
   61  C 16  S   -0.017577   0.002150   0.007715   0.001843  -0.000906
   62  C 16  X   -0.098350  -0.069035  -0.233487  -0.011554   0.001612
   63  C 16  Y   -0.099536  -0.287513   0.148819   0.011390  -0.006893
   64  C 16  Z   -0.174077   0.234031  -0.003149  -0.004525   0.002361
   65  H 17  S    0.227008   0.014472   0.032088   0.004113   0.001056
   66  C 18  S    0.005845   0.000862   0.003063   0.000333  -0.000071
   67  C 18  S   -0.027469  -0.002000  -0.007554  -0.001155   0.000210
   68  C 18  X    0.121054   0.090398   0.206532   0.010288  -0.002407
   69  C 18  Y    0.098816  -0.283979   0.091552   0.006400   0.040465
   70  C 18  Z    0.095115   0.189347  -0.104717  -0.003566  -0.027332
   71  H 19  S   -0.066900   0.053040   0.153882   0.005458  -0.001317
   72  C 20  S   -0.009350  -0.003336  -0.010134  -0.000661   0.000217
   73  C 20  S    0.029260   0.008840   0.028905   0.002042  -0.000838
   74  C 20  X   -0.087712  -0.066392  -0.216318  -0.009455  -0.001403
   75  C 20  Y   -0.070633  -0.196380   0.119149   0.000428   0.051056
   76  C 20  Z   -0.127188   0.168678   0.019021   0.002778  -0.038395
   77  H 21  S   -0.085623  -0.081394  -0.225664  -0.010609   0.000921
   78  H 22  S   -0.045681   0.025474   0.070448   0.003373   0.002606
   79  H 23  S   -0.017384  -0.005663   0.012737  -0.071052  -0.009012
   80  H 24  S   -0.168381  -0.006951   0.039064   0.210219  -0.031538
   81  H 25  S    0.055209   0.036624   0.044107  -0.120719   0.015663
   82  O 26  S   -0.044803  -0.000270   0.007415  -0.011848  -0.002430
   83  O 26  S    0.233080   0.001387  -0.038705   0.060253   0.013229
   84  O 26  X    0.133625  -0.010843  -0.046144   0.184431   0.314413
   85  O 26  Y   -0.132809  -0.020132  -0.006368   0.018749   0.616642
   86  O 26  Z    0.305870   0.011511  -0.057049   0.225788  -0.183908
   87  H 27  S   -0.190980  -0.000116   0.030768  -0.043893  -0.012772

                     51         52         53         54         55
                   -0.3256    -0.3067    -0.2426    -0.2257     0.2476
                     A          A          A          A          A   
    1  N  1  S    0.014537   0.027992   0.000205   0.002118  -0.002085
    2  N  1  S   -0.075251  -0.147523  -0.001212  -0.010783   0.012066
    3  N  1  X   -0.061173  -0.035830   0.004023  -0.030364   0.018878
    4  N  1  Y   -0.055899  -0.110306  -0.003481  -0.002640  -0.006483
    5  N  1  Z   -0.068616  -0.207862  -0.005323   0.011267  -0.000709
    6  C  2  S   -0.026860  -0.027806   0.001185  -0.013972   0.009990
    7  C  2  S    0.112783   0.122932  -0.004680   0.058730  -0.047921
    8  C  2  X    0.094557   0.100303  -0.002344   0.038935  -0.012912
    9  C  2  Y    0.090351  -0.039427  -0.002103   0.089046  -0.052603
   10  C  2  Z    0.043762   0.322260   0.010432  -0.061605   0.029612
   11  C  3  S   -0.002024  -0.013144  -0.000661   0.001466   0.000201
   12  C  3  S    0.003133   0.045794   0.002166  -0.008836  -0.000745
   13  C  3  X   -0.029118  -0.040512   0.001660   0.009922  -0.014309
   14  C  3  Y   -0.042594  -0.005646   0.006304   0.009243  -0.024234
   15  C  3  Z   -0.034524  -0.159921  -0.005986   0.007527   0.004988
   16  O  4  S   -0.001346  -0.001290  -0.000379  -0.001297  -0.000176
   17  O  4  S    0.006606   0.010239   0.001848   0.005457   0.000657
   18  O  4  X   -0.054729   0.044322   0.007593  -0.008905   0.019307
   19  O  4  Y   -0.032123   0.166537   0.012186  -0.008692   0.028889
   20  O  4  Z    0.271666   0.709890   0.001589  -0.041090  -0.005594
   21  C  5  S    0.000518   0.006440   0.000456   0.000197  -0.002152
   22  C  5  S    0.001404  -0.026057  -0.002143   0.002780   0.007530
   23  C  5  X    0.000648  -0.003220  -0.003635   0.003729  -0.003378
   24  C  5  Y   -0.069329   0.051521   0.004105  -0.044801  -0.028833
   25  C  5  Z    0.032352  -0.083553  -0.008316   0.025795   0.012435
   26  H  6  S   -0.059574  -0.036433   0.001159  -0.040388   0.028456
   27  H  7  S   -0.047817   0.109197   0.007683  -0.076902   0.039416
   28  C  8  S    0.000211   0.000788  -0.000245  -0.000343   0.001431
   29  C  8  S   -0.000459  -0.005089   0.000865   0.002765  -0.007876
   30  C  8  X   -0.014508   0.012705   0.003181  -0.025796   0.013980
   31  C  8  Y    0.307355  -0.076910  -0.024728   0.385188  -0.222437
   32  C  8  Z   -0.214577   0.058136   0.019574  -0.269096   0.153615
   33  C  9  S   -0.001325  -0.001671   0.001043  -0.000245  -0.000284
   34  C  9  S    0.004439   0.006153  -0.003903   0.000762   0.001183
   35  C  9  X   -0.011080  -0.005256  -0.019844  -0.013689  -0.023174
   36  C  9  Y    0.169829  -0.055583   0.239937   0.307846   0.395807
   37  C  9  Z   -0.117053   0.034296  -0.163318  -0.213373  -0.277856
   38  N 10  S    0.003087  -0.000218  -0.003248   0.003957   0.002726
   39  N 10  S   -0.015958   0.001281   0.017516  -0.021558  -0.016843
   40  N 10  X    0.003423   0.003208  -0.000917   0.002054  -0.001941
   41  N 10  Y   -0.239234   0.051207   0.273958  -0.331192  -0.168440
   42  N 10  Z    0.157332  -0.036975  -0.187383   0.224363   0.114882
   43  H 11  S    0.006630   0.001072  -0.008944   0.011044   0.014195
   44  C 12  S   -0.000781   0.000268  -0.000098  -0.001328  -0.000619
   45  C 12  S    0.002957  -0.001049   0.001151   0.005231   0.002696
   46  C 12  X    0.012500  -0.004747   0.018037   0.007261   0.002719
   47  C 12  Y   -0.161262   0.048617  -0.367353  -0.102340  -0.008949
   48  C 12  Z    0.121476  -0.035626   0.259659   0.080453   0.013103
   49  C 13  S    0.000614   0.000500  -0.000672   0.000526   0.000059
   50  C 13  S   -0.002644  -0.002595   0.002744  -0.002340  -0.000359
   51  C 13  X   -0.016218   0.008431   0.019390   0.002501   0.012087
   52  C 13  Y    0.262886  -0.099425  -0.348544  -0.094292  -0.278938
   53  C 13  Z   -0.187737   0.063140   0.243941   0.063737   0.196134
   54  C 14  S   -0.000808  -0.000377   0.000126  -0.000564   0.000041
   55  C 14  S    0.003030   0.001477  -0.000454   0.002290  -0.000200
   56  C 14  X   -0.012558   0.003574  -0.004697   0.012757  -0.018421
   57  C 14  Y    0.258202  -0.104739   0.094454  -0.305025   0.445683
   58  C 14  Z   -0.175705   0.076108  -0.066290   0.214955  -0.309774
   59  H 15  S   -0.000113   0.001416   0.000882  -0.000175   0.000121
   60  C 16  S    0.000207   0.000310   0.000003   0.000151  -0.000030
   61  C 16  S   -0.000625  -0.001166   0.000059  -0.000619   0.000184
   62  C 16  X   -0.002849   0.002980  -0.016815   0.005572   0.005438
   63  C 16  Y    0.077459  -0.038329   0.380436  -0.116253  -0.127535
   64  C 16  Z   -0.056718   0.024441  -0.266745   0.080725   0.090021
   65  H 17  S    0.001539   0.000946  -0.000107   0.000032   0.001005
   66  C 18  S   -0.000329   0.000033  -0.000100  -0.000175  -0.000112
   67  C 18  S    0.001181  -0.000170   0.000432   0.000739   0.000500
   68  C 18  X    0.009199  -0.004186  -0.010430  -0.012041   0.018150
   69  C 18  Y   -0.190378   0.077199   0.227043   0.259739  -0.375631
   70  C 18  Z    0.136576  -0.054119  -0.158757  -0.181714   0.265107
   71  H 19  S   -0.001579  -0.000735  -0.000734  -0.000644   0.000055
   72  C 20  S   -0.000005   0.000129   0.000499  -0.000033  -0.000124
   73  C 20  S    0.000095  -0.000508  -0.002260   0.000487   0.000988
   74  C 20  X    0.013123  -0.004680   0.008987  -0.014475  -0.021138
   75  C 20  Y   -0.292759   0.114986  -0.153434   0.286251   0.431811
   76  C 20  Z    0.204090  -0.082246   0.105219  -0.201838  -0.303073
   77  H 21  S   -0.001630   0.001049   0.000508  -0.001320  -0.001235
   78  H 22  S    0.003834  -0.000732  -0.000727   0.002213   0.000967
   79  H 23  S    0.028609   0.107768   0.001670  -0.012112   0.009515
   80  H 24  S   -0.068736  -0.119256  -0.002766  -0.007187  -0.009028
   81  H 25  S    0.047803   0.022061  -0.000832   0.024909  -0.014344
   82  O 26  S   -0.001943  -0.005054  -0.000109  -0.000083  -0.000165
   83  O 26  S    0.010838   0.029250   0.000711   0.000301   0.000991
   84  O 26  X   -0.008870  -0.119824  -0.004403  -0.004862   0.007033
   85  O 26  Y    0.125126   0.126113  -0.005224  -0.020901   0.010079
   86  O 26  Z    0.081486   0.326395   0.006198  -0.011607  -0.003972
   87  H 27  S    0.007064   0.008421  -0.000757   0.000637  -0.000479

                     56         57         58         59         60
                    0.2952     0.3185     0.3694     0.5218     0.5336
                     A          A          A          A          A   
    1  N  1  S    0.000200  -0.014909   0.012520  -0.020461   0.095824
    2  N  1  S   -0.001364   0.086463  -0.074310   0.128053  -0.611449
    3  N  1  X   -0.001484   0.070467  -0.089022   0.101794  -0.162709
    4  N  1  Y    0.000452  -0.022012   0.042019  -0.092645   0.173649
    5  N  1  Z   -0.003765  -0.041004   0.007956  -0.002809   0.167981
    6  C  2  S   -0.001855  -0.004382  -0.033856   0.021506  -0.007463
    7  C  2  S    0.008379   0.019399   0.174275  -0.114046   0.015880
    8  C  2  X    0.007270   0.094748  -0.000149   0.103725  -0.445446
    9  C  2  Y    0.030571   0.094412   0.152199  -0.160181   0.188405
   10  C  2  Z   -0.003955  -0.018837  -0.096998   0.100556   0.074519
   11  C  3  S   -0.000425   0.004350  -0.003158   0.017365  -0.034127
   12  C  3  S    0.000768  -0.024982   0.013765  -0.092167   0.180108
   13  C  3  X    0.013135   0.425053  -0.086326   0.059625  -0.083638
   14  C  3  Y    0.027452   0.663460  -0.111131  -0.014713   0.135199
   15  C  3  Z   -0.008014  -0.148275   0.020247   0.026598   0.050267
   16  O  4  S   -0.000434   0.000231  -0.000769   0.000126  -0.000632
   17  O  4  S    0.002542  -0.001369   0.005568  -0.003815   0.011273
   18  O  4  X   -0.015136  -0.354981   0.047009  -0.003650  -0.024269
   19  O  4  Y   -0.019898  -0.576474   0.092300  -0.009061  -0.031337
   20  O  4  Z    0.003750   0.136091  -0.024663  -0.000529  -0.038900
   21  C  5  S    0.000976   0.032452   0.001551  -0.013730   0.049478
   22  C  5  S   -0.003473  -0.164989   0.001278   0.069022  -0.274527
   23  C  5  X    0.000845   0.085747  -0.024085   0.067825  -0.347754
   24  C  5  Y    0.015419   0.156215   0.102499  -0.137484   0.073855
   25  C  5  Z   -0.019623  -0.084953  -0.064563   0.100171   0.141333
   26  H  6  S   -0.007272  -0.016124  -0.079276   0.036266  -0.080652
   27  H  7  S   -0.019167   0.080686  -0.157022   0.128518   0.021072
   28  C  8  S    0.000133   0.001993  -0.006815   0.015376  -0.061875
   29  C  8  S   -0.000360  -0.007527   0.037744  -0.087941   0.352446
   30  C  8  X   -0.006844   0.007040  -0.048222   0.077139  -0.299770
   31  C  8  Y    0.070811   0.057113   0.537571  -0.146884  -0.021303
   32  C  8  Z   -0.052398  -0.035283  -0.367733   0.092418   0.183040
   33  C  9  S   -0.001190   0.002818   0.000649  -0.002236   0.034337
   34  C  9  S    0.005345  -0.014898  -0.002149   0.009327  -0.166479
   35  C  9  X    0.000435   0.006795   0.029831   0.009668  -0.229403
   36  C  9  Y    0.096050  -0.064512  -0.503554   0.013539   0.204164
   37  C  9  Z   -0.073466   0.048892   0.363613  -0.038544   0.199486
   38  N 10  S    0.004775  -0.001801  -0.006833   0.006711  -0.110404
   39  N 10  S   -0.030080   0.011219   0.043659  -0.043145   0.727116
   40  N 10  X   -0.006230  -0.001707   0.013301   0.011782   0.074610
   41  N 10  Y   -0.266364   0.044619   0.244639   0.127151   0.033918
   42  N 10  Z    0.172117  -0.024123  -0.163761  -0.076119   0.112911
   43  H 11  S    0.029966  -0.008507  -0.043738   0.012466  -0.535989
   44  C 12  S   -0.000022   0.000628   0.000933  -0.000426   0.015782
   45  C 12  S   -0.001043  -0.003123  -0.003623   0.001678  -0.075809
   46  C 12  X   -0.029358   0.003361   0.002965   0.048466  -0.148330
   47  C 12  Y    0.526397  -0.035521  -0.141498  -0.407199  -0.178626
   48  C 12  Z   -0.370568   0.024695   0.087055   0.319386  -0.115177
   49  C 13  S    0.000870  -0.001405  -0.000217  -0.002817  -0.017749
   50  C 13  S   -0.004562   0.007652   0.001144   0.015292   0.108278
   51  C 13  X    0.011974  -0.000374   0.019254  -0.010146  -0.121083
   52  C 13  Y   -0.287299  -0.047580  -0.293003   0.462474   0.069160
   53  C 13  Z    0.198024   0.041390   0.196316  -0.295248  -0.103836
   54  C 14  S   -0.000116   0.001198  -0.000400  -0.001900   0.029629
   55  C 14  S    0.000591  -0.006026   0.002042   0.011738  -0.175512
   56  C 14  X    0.011810   0.000962  -0.011850   0.025499  -0.051597
   57  C 14  Y   -0.267860   0.058034   0.131833  -0.400948  -0.140994
   58  C 14  Z    0.188012  -0.040865  -0.098426   0.298045  -0.040413
   59  H 15  S   -0.000260   0.001581  -0.000159  -0.002226   0.026569
   60  C 16  S    0.000126  -0.000516   0.000713  -0.000675  -0.005357
   61  C 16  S   -0.000549   0.002626  -0.003839   0.004328   0.028715
   62  C 16  X   -0.024246  -0.000573  -0.002627  -0.015046  -0.055817
   63  C 16  Y    0.526700  -0.016264   0.086076   0.391570   0.065820
   64  C 16  Z   -0.368976   0.014136  -0.064160  -0.271675  -0.034429
   65  H 17  S    0.000398   0.000001  -0.000644   0.002414  -0.045386
   66  C 18  S    0.000120   0.000170  -0.000071  -0.001714   0.011462
   67  C 18  S   -0.000667  -0.000859   0.000263   0.010493  -0.069332
   68  C 18  X    0.014224   0.002631   0.010679   0.028631  -0.072341
   69  C 18  Y   -0.317447  -0.042137  -0.279242  -0.378240  -0.067431
   70  C 18  Z    0.223095   0.030016   0.194557   0.270390   0.025160
   71  H 19  S    0.001257   0.000996  -0.000882  -0.009217   0.070494
   72  C 20  S   -0.000215  -0.000322   0.000612  -0.001550   0.005673
   73  C 20  S    0.001252   0.001652  -0.003622   0.009797  -0.040342
   74  C 20  X    0.005106  -0.003461  -0.013470  -0.004606  -0.085337
   75  C 20  Y   -0.143934   0.065271   0.294819   0.392819   0.028664
   76  C 20  Z    0.103724  -0.043977  -0.212295  -0.266426  -0.065817
   77  H 21  S    0.001200  -0.000943   0.003914  -0.024757   0.144124
   78  H 22  S    0.002296   0.002150  -0.007110   0.015621  -0.154808
   79  H 23  S   -0.005053  -0.057524  -0.025237   0.041050   0.245331
   80  H 24  S    0.013248   0.125137  -0.016240  -0.036676   0.252483
   81  H 25  S    0.006398  -0.002818   0.059332  -0.117247   0.342333
   82  O 26  S    0.000166   0.002072  -0.000220  -0.004229   0.028471
   83  O 26  S   -0.000909  -0.012994   0.001735   0.025118  -0.177710
   84  O 26  X   -0.006391  -0.126205   0.011550   0.025471  -0.009142
   85  O 26  Y   -0.009882  -0.267009   0.048014  -0.028378   0.045472
   86  O 26  Z    0.004955   0.060149  -0.002323  -0.046203   0.193603
   87  H 27  S   -0.000067   0.030226  -0.012670   0.015192   0.104205

                     61         62         63         64         65
                    0.5610     0.5686     0.5784     0.6126     0.6168
                     A          A          A          A          A   
    1  N  1  S   -0.083814  -0.065796   0.049653  -0.006228   0.008917
    2  N  1  S    0.551343   0.418090  -0.324312   0.055384  -0.060382
    3  N  1  X   -0.168699   0.201065   0.098355   0.024224  -0.096414
    4  N  1  Y    0.032185  -0.187108  -0.022715  -0.426599   0.103494
    5  N  1  Z   -0.198670  -0.090447   0.114053   0.205571  -0.006609
    6  C  2  S    0.048797  -0.019957  -0.001238   0.036683  -0.027446
    7  C  2  S   -0.254969   0.126380  -0.000200  -0.190445   0.151202
    8  C  2  X   -0.117903   0.543259  -0.037982  -0.078579  -0.066505
    9  C  2  Y   -0.051963  -0.128060  -0.013079  -0.453430   0.057060
   10  C  2  Z   -0.582690   0.206203   0.207060  -0.090499   0.052817
   11  C  3  S   -0.106540   0.100370   0.011828  -0.062312   0.027144
   12  C  3  S    0.608686  -0.555328  -0.074959   0.353996  -0.154157
   13  C  3  X   -0.174666   0.192846   0.029822   0.011170   0.015897
   14  C  3  Y    0.042703  -0.201495   0.053371   0.147741  -0.020096
   15  C  3  Z   -0.386259   0.054819   0.174260   0.118096  -0.035867
   16  O  4  S    0.015641  -0.009104  -0.001552   0.017213  -0.007820
   17  O  4  S   -0.090543   0.044740   0.010011  -0.108801   0.049426
   18  O  4  X    0.111575  -0.045446  -0.019396   0.103863  -0.058325
   19  O  4  Y   -0.050427   0.076034  -0.020257  -0.137638   0.038386
   20  O  4  Z    0.146951   0.001589  -0.068520  -0.034109   0.007065
   21  C  5  S    0.010049   0.016387  -0.006586  -0.033396  -0.002803
   22  C  5  S   -0.054618  -0.101604   0.035082   0.182390   0.020462
   23  C  5  X   -0.137434   0.015297   0.065143  -0.015017  -0.006099
   24  C  5  Y   -0.073622   0.031743  -0.175304  -0.464884   0.122727
   25  C  5  Z   -0.318304   0.140086  -0.041997   0.056829   0.009195
   26  H  6  S    0.324185  -0.054424   0.158722   0.247488  -0.130111
   27  H  7  S   -0.321314   0.220274  -0.044728  -0.030212   0.003725
   28  C  8  S   -0.019265   0.003877  -0.034360   0.044203   0.043127
   29  C  8  S    0.102508  -0.023201   0.189208  -0.273643  -0.270313
   30  C  8  X   -0.019542   0.046459   0.102951   0.013962  -0.143400
   31  C  8  Y   -0.154592   0.086040  -0.154962   0.160841   0.045883
   32  C  8  Z   -0.082144  -0.029936  -0.310501  -0.086205   0.150799
   33  C  9  S    0.012473   0.037347   0.021755  -0.000251   0.026404
   34  C  9  S   -0.064306  -0.205912  -0.144752   0.009378  -0.157371
   35  C  9  X   -0.126278  -0.232234   0.076813  -0.186081  -0.241911
   36  C  9  Y    0.000080   0.047536  -0.201357  -0.082056  -0.050874
   37  C  9  Z   -0.059660   0.138624  -0.248753   0.042336  -0.065622
   38  N 10  S   -0.052261  -0.121196  -0.001166  -0.025582   0.019090
   39  N 10  S    0.342847   0.803493  -0.003012   0.169262  -0.145337
   40  N 10  X    0.036957   0.151110  -0.069200  -0.045013  -0.498048
   41  N 10  Y   -0.081200  -0.044887  -0.197499   0.000493  -0.059601
   42  N 10  Z   -0.094065   0.022956  -0.310432  -0.002310  -0.118875
   43  H 11  S   -0.177461  -0.585175   0.198488  -0.036472   0.592098
   44  C 12  S    0.032342   0.056495   0.054236   0.007581  -0.001921
   45  C 12  S   -0.182821  -0.317742  -0.324004  -0.041068   0.003335
   46  C 12  X   -0.126407  -0.153010  -0.118384  -0.137262  -0.438048
   47  C 12  Y   -0.150543  -0.095910  -0.106488   0.000958  -0.022203
   48  C 12  Z   -0.124110  -0.243209  -0.134911  -0.078232   0.060062
   49  C 13  S    0.021897  -0.027418   0.067360  -0.016560   0.011427
   50  C 13  S   -0.132560   0.157050  -0.407542   0.098644  -0.069121
   51  C 13  X    0.026245  -0.060972   0.183314  -0.144873  -0.436446
   52  C 13  Y   -0.004592  -0.069044  -0.107718  -0.076556   0.092956
   53  C 13  Z   -0.138166   0.058079  -0.131854   0.094227   0.102841
   54  C 14  S    0.009185   0.025115   0.015610  -0.015616  -0.028199
   55  C 14  S   -0.059490  -0.149741  -0.107127   0.101725   0.175797
   56  C 14  X    0.048760  -0.028937   0.294303  -0.215300  -0.381007
   57  C 14  Y   -0.051719  -0.002360   0.087557   0.002326  -0.015091
   58  C 14  Z    0.013495  -0.097317   0.082784  -0.086084   0.036470
   59  H 15  S    0.095891   0.048674   0.374773  -0.276480  -0.498786
   60  C 16  S    0.016415   0.006061   0.049341  -0.017761  -0.004988
   61  C 16  S   -0.101878  -0.040882  -0.308529   0.114752   0.037474
   62  C 16  X    0.013711  -0.049198   0.136386  -0.136093  -0.273561
   63  C 16  Y    0.057081  -0.015455   0.125699  -0.115806  -0.006660
   64  C 16  Z    0.011823   0.057211   0.184006  -0.092306  -0.015862
   65  H 17  S    0.102818   0.025838   0.451586  -0.257586  -0.159011
   66  C 18  S    0.020050   0.021500   0.046676  -0.008597   0.013123
   67  C 18  S   -0.124663  -0.132350  -0.293163   0.055659  -0.085712
   68  C 18  X   -0.087964  -0.133481  -0.129504  -0.061494  -0.296453
   69  C 18  Y   -0.007277   0.045742   0.123329  -0.043686   0.023707
   70  C 18  Z    0.054006   0.000612   0.178186  -0.107774   0.078221
   71  H 19  S    0.159297   0.179525   0.430616  -0.089896   0.286709
   72  C 20  S    0.008160  -0.001563   0.021864  -0.015928  -0.001153
   73  C 20  S   -0.056696  -0.002689  -0.145412   0.099766   0.007438
   74  C 20  X   -0.143813  -0.174113  -0.265167  -0.061113  -0.408923
   75  C 20  Y    0.021290  -0.034669   0.028025  -0.031360   0.065954
   76  C 20  Z   -0.020850   0.048652   0.056459   0.015491   0.085931
   77  H 21  S    0.196446   0.210242   0.350689   0.018670   0.403549
   78  H 22  S    0.102790   0.022092   0.405745   0.011057   0.174463
   79  H 23  S   -0.547335  -0.069195   0.319564   0.375972  -0.071275
   80  H 24  S   -0.208090  -0.130626   0.081665  -0.292346   0.013040
   81  H 25  S   -0.240983  -0.248321   0.129631  -0.483287   0.086037
   82  O 26  S   -0.007669  -0.044596   0.027380   0.065815  -0.025046
   83  O 26  S    0.056666   0.277932  -0.176968  -0.424482   0.161324
   84  O 26  X   -0.186857   0.069108   0.113901   0.187173  -0.079022
   85  O 26  Y    0.092501  -0.107492  -0.025109  -0.016413   0.000317
   86  O 26  Z    0.067609  -0.324262   0.109790   0.308014  -0.115809
   87  H 27  S   -0.237071  -0.108539   0.238357   0.497937  -0.191264

                     66         67         68         69         70
                    0.6266     0.6441     0.6531     0.6774     0.6851
                     A          A          A          A          A   
    1  N  1  S   -0.015382  -0.042997   0.001377   0.004463  -0.076231
    2  N  1  S    0.090706   0.289662  -0.012870   0.009512   0.522677
    3  N  1  X    0.549189  -0.100798   0.206537  -0.542171  -0.251849
    4  N  1  Y    0.199545  -0.199167   0.007947  -0.080371  -0.195495
    5  N  1  Z   -0.289786  -0.010738  -0.024608  -0.154105  -0.307469
    6  C  2  S    0.073997   0.057514  -0.001669  -0.174280   0.067708
    7  C  2  S   -0.422700  -0.335249   0.016555   1.038455  -0.416633
    8  C  2  X    0.499157  -0.104914   0.247028   0.026081   0.049281
    9  C  2  Y    0.384684  -0.006021  -0.059900   0.116213   0.225795
   10  C  2  Z   -0.267528  -0.089465   0.027585  -0.078149   0.432083
   11  C  3  S   -0.073505  -0.058728   0.029377   0.034076  -0.010353
   12  C  3  S    0.420874   0.338318  -0.166615  -0.213894   0.038943
   13  C  3  X   -0.118737  -0.101757   0.096151   0.074409  -0.065581
   14  C  3  Y   -0.119944   0.053017  -0.069047  -0.030694   0.058806
   15  C  3  Z    0.108807   0.018355  -0.054959   0.306431   0.296328
   16  O  4  S    0.023935   0.010000  -0.000110  -0.001069   0.000403
   17  O  4  S   -0.152289  -0.060275  -0.004292   0.002977   0.001505
   18  O  4  X    0.220254   0.076432   0.000045   0.008330   0.009639
   19  O  4  Y   -0.032749  -0.038402   0.003908  -0.006915  -0.000656
   20  O  4  Z   -0.016972  -0.005144   0.029709  -0.108039  -0.101193
   21  C  5  S    0.045852  -0.022312   0.048934   0.021345  -0.032997
   22  C  5  S   -0.274935   0.127033  -0.293820  -0.110247   0.202993
   23  C  5  X    0.271505   0.101753  -0.316524   0.129524  -0.251430
   24  C  5  Y    0.169383   0.049520  -0.133306   0.489087   0.102642
   25  C  5  Z   -0.117324   0.432055  -0.236907  -0.347248   0.272044
   26  H  6  S    0.061510  -0.353865   0.380369  -0.121697  -0.346233
   27  H  7  S    0.183357   0.338903  -0.224006  -0.162078   0.023825
   28  C  8  S    0.034462   0.040664  -0.008399   0.004968  -0.049509
   29  C  8  S   -0.205205  -0.227582   0.061031  -0.026577   0.305846
   30  C  8  X    0.082499   0.002173  -0.347499   0.074076  -0.105259
   31  C  8  Y    0.007608   0.232813  -0.090925  -0.142307  -0.087481
   32  C  8  Z    0.078434   0.198472  -0.110463   0.156016  -0.151168
   33  C  9  S    0.015469  -0.016748  -0.138815  -0.002131  -0.026739
   34  C  9  S   -0.095410   0.105731   0.880697   0.008038   0.161054
   35  C  9  X   -0.091065   0.034319   0.063281   0.052718   0.184871
   36  C  9  Y    0.007120   0.135663   0.162336   0.102103  -0.062372
   37  C  9  Z   -0.015360   0.245282   0.242449  -0.014791  -0.095816
   38  N 10  S   -0.015985   0.026991   0.060867  -0.000535   0.015818
   39  N 10  S    0.104800  -0.176476  -0.394951   0.006428  -0.107037
   40  N 10  X   -0.044225  -0.035161   0.090598   0.085913   0.044281
   41  N 10  Y    0.007441   0.130360  -0.015327   0.010023  -0.149096
   42  N 10  Z    0.021671   0.177245  -0.058778   0.042632  -0.232005
   43  H 11  S   -0.018271   0.036653   0.138102  -0.095345   0.101120
   44  C 12  S    0.012884  -0.015861  -0.087801   0.005028  -0.017763
   45  C 12  S   -0.077199   0.085427   0.539266  -0.034859   0.117770
   46  C 12  X   -0.060445   0.100963   0.016591   0.047696  -0.028466
   47  C 12  Y   -0.010755   0.189720  -0.021775   0.011579  -0.154785
   48  C 12  Z    0.010416   0.220277  -0.021743   0.064415  -0.206261
   49  C 13  S   -0.017736  -0.046144   0.018870  -0.006262   0.030859
   50  C 13  S    0.106039   0.278552  -0.105977   0.036260  -0.182056
   51  C 13  X   -0.081182  -0.106037  -0.199440   0.049644  -0.026598
   52  C 13  Y    0.062683   0.127863  -0.091612   0.118515  -0.147377
   53  C 13  Z    0.047310   0.270936  -0.125109   0.003969  -0.206855
   54  C 14  S    0.001216   0.049214   0.036056  -0.018882   0.003125
   55  C 14  S   -0.003463  -0.312566  -0.233115   0.117398  -0.017360
   56  C 14  X   -0.070728   0.093013  -0.076936  -0.040938  -0.005170
   57  C 14  Y   -0.012854   0.107017  -0.028976  -0.033019  -0.056267
   58  C 14  Z    0.003000   0.104358  -0.033592   0.046014  -0.098238
   59  H 15  S   -0.089411   0.243650   0.043006  -0.077519  -0.013974
   60  C 16  S   -0.009971   0.015768  -0.003899   0.023402  -0.012176
   61  C 16  S    0.062633  -0.107320   0.024486  -0.146629   0.080091
   62  C 16  X   -0.068301   0.044207  -0.059705   0.009807  -0.067190
   63  C 16  Y   -0.010624   0.230585   0.062701   0.054888  -0.123770
   64  C 16  Z   -0.020422   0.352174   0.091403   0.031088  -0.163428
   65  H 17  S   -0.085479   0.451318   0.057435   0.131389  -0.245860
   66  C 18  S    0.001770   0.021748  -0.010856  -0.006198  -0.015392
   67  C 18  S   -0.009159  -0.141389   0.057808   0.035970   0.094506
   68  C 18  X   -0.038835  -0.078594  -0.017096  -0.057837   0.041694
   69  C 18  Y   -0.014473   0.244151   0.086534   0.036730  -0.100249
   70  C 18  Z   -0.009372   0.332071   0.127259   0.083846  -0.146652
   71  H 19  S    0.017679   0.463283   0.093913   0.081546  -0.218703
   72  C 20  S   -0.013513   0.029271   0.094392   0.008793   0.037508
   73  C 20  S    0.083056  -0.189743  -0.590104  -0.057683  -0.235628
   74  C 20  X   -0.045837  -0.059672  -0.082596  -0.029855  -0.087489
   75  C 20  Y    0.026702   0.087700  -0.098746   0.041614  -0.115007
   76  C 20  Z    0.029634   0.152685  -0.141045   0.033569  -0.162140
   77  H 21  S    0.000994   0.135140   0.397616   0.054199   0.216995
   78  H 22  S    0.062879  -0.328344  -0.762596  -0.045173   0.020004
   79  H 23  S   -0.152549  -0.102290   0.075790  -0.278265  -0.443177
   80  H 24  S    0.310121   0.156704  -0.096521  -0.432813   0.614537
   81  H 25  S    0.456453  -0.346974   0.109016  -0.256440  -0.432904
   82  O 26  S    0.061548   0.020193  -0.004857   0.047791   0.031566
   83  O 26  S   -0.396371  -0.127258   0.027962  -0.318586  -0.205434
   84  O 26  X    0.217273  -0.083212   0.148646   0.307342  -0.031622
   85  O 26  Y    0.037492   0.092916  -0.099163  -0.088367   0.080897
   86  O 26  Z    0.271842   0.144176  -0.077272   0.131252   0.160272
   87  H 27  S    0.471875   0.003216   0.132751   0.564607   0.127203

                     71         72         73         74         75
                    0.6911     0.7167     0.7226     0.7420     0.7446
                     A          A          A          A          A   
    1  N  1  S   -0.031373   0.003770  -0.010541  -0.001902  -0.016203
    2  N  1  S    0.217312  -0.033032   0.076349   0.003002   0.100776
    3  N  1  X    0.016902   0.238896   0.015438   0.233485  -0.049177
    4  N  1  Y   -0.188698  -0.129493   0.395446  -0.342223  -0.285054
    5  N  1  Z   -0.042839   0.188802  -0.403523   0.264663   0.115401
    6  C  2  S    0.001401   0.027228   0.060874   0.041824  -0.000486
    7  C  2  S   -0.001214  -0.147931  -0.360633  -0.249977  -0.023396
    8  C  2  X    0.218460   0.101094  -0.068961   0.171068   0.135799
    9  C  2  Y    0.015052  -0.067430  -0.397329   0.199311   0.479483
   10  C  2  Z   -0.032235  -0.295493   0.436363  -0.106726   0.271157
   11  C  3  S    0.013836  -0.027160   0.021358  -0.010599   0.010053
   12  C  3  S   -0.074588   0.176157  -0.130474   0.066560  -0.086606
   13  C  3  X    0.073304   0.027806   0.144634  -0.020550  -0.198735
   14  C  3  Y   -0.099671  -0.065507   0.047324  -0.041615   0.112943
   15  C  3  Z   -0.057613  -0.204791   0.015169  -0.144168   0.351986
   16  O  4  S    0.004875   0.011340   0.001567   0.002354  -0.017218
   17  O  4  S   -0.036464  -0.077364  -0.015344  -0.014680   0.125656
   18  O  4  X    0.042046   0.080789  -0.010535   0.017903  -0.111995
   19  O  4  Y   -0.003087  -0.032923  -0.047923   0.009115   0.078260
   20  O  4  Z    0.033262   0.083338   0.003228   0.050788  -0.136932
   21  C  5  S    0.095474  -0.008549  -0.123645  -0.088639   0.049036
   22  C  5  S   -0.572640   0.069717   0.763881   0.577966  -0.317461
   23  C  5  X   -0.516335  -0.204451  -0.373257  -0.302917   0.140330
   24  C  5  Y    0.028932   0.297658  -0.300853   0.473490  -0.218280
   25  C  5  Z    0.070402   0.194410  -0.068918  -0.245676  -0.473457
   26  H  6  S    0.152206  -0.358016  -0.116035  -0.472294   0.535508
   27  H  7  S    0.042676  -0.016985  -0.484586  -0.647244  -0.117270
   28  C  8  S   -0.114761  -0.092036   0.012283   0.009542   0.021531
   29  C  8  S    0.694618   0.583183  -0.078028  -0.047150  -0.150060
   30  C  8  X   -0.347780   0.092941   0.034534  -0.080953   0.038101
   31  C  8  Y    0.046675   0.023486   0.067969  -0.131318  -0.074704
   32  C  8  Z    0.071238   0.074585  -0.029789   0.035408  -0.062890
   33  C  9  S    0.105079   0.058001   0.008839  -0.048917   0.001978
   34  C  9  S   -0.637331  -0.386861  -0.047821   0.316764   0.002786
   35  C  9  X   -0.241956   0.313858  -0.133219   0.050021  -0.246481
   36  C  9  Y    0.021405  -0.002703   0.028833   0.113805   0.045591
   37  C  9  Z    0.082015  -0.058943   0.098206   0.069130   0.078420
   38  N 10  S    0.001126   0.013368  -0.013589  -0.002331  -0.013854
   39  N 10  S   -0.021519  -0.087316   0.094602   0.013911   0.099130
   40  N 10  X   -0.498288   0.161858   0.049152   0.036288   0.031568
   41  N 10  Y    0.196212   0.090511   0.112732  -0.147794   0.151164
   42  N 10  Z    0.277897   0.138382   0.166835  -0.206336   0.229254
   43  H 11  S    0.330800  -0.170640  -0.144240   0.055365  -0.149741
   44  C 12  S   -0.054426  -0.052144   0.011539   0.069292  -0.018923
   45  C 12  S    0.334084   0.314860  -0.081527  -0.438636   0.112171
   46  C 12  X   -0.123955   0.147804  -0.036720  -0.155348  -0.051125
   47  C 12  Y    0.091611   0.024956   0.131372   0.011017   0.095359
   48  C 12  Z    0.141609   0.016234   0.165020   0.067558   0.139393
   49  C 13  S    0.070448   0.058990   0.017818  -0.008362   0.039057
   50  C 13  S   -0.436133  -0.357377  -0.115235   0.046221  -0.247549
   51  C 13  X   -0.061182   0.161803   0.138124   0.112159   0.080864
   52  C 13  Y   -0.025660   0.016709   0.085329   0.074853   0.100451
   53  C 13  Z   -0.023920   0.001572   0.161733  -0.003282   0.111430
   54  C 14  S    0.002409  -0.108272  -0.069424  -0.015808  -0.077134
   55  C 14  S   -0.023280   0.686550   0.443076   0.107678   0.494181
   56  C 14  X    0.187961  -0.141669  -0.091928  -0.015293  -0.089612
   57  C 14  Y    0.088495  -0.012066   0.054728  -0.016082   0.034010
   58  C 14  Z    0.112219  -0.000937   0.053595   0.007732   0.051002
   59  H 15  S    0.198036  -0.463391  -0.280052  -0.037541  -0.333766
   60  C 16  S   -0.021856   0.101704   0.054198  -0.012353   0.069573
   61  C 16  S    0.134660  -0.635885  -0.344076   0.072305  -0.442127
   62  C 16  X    0.206847  -0.056340   0.078808   0.115238   0.029703
   63  C 16  Y    0.063523  -0.013388   0.056044  -0.027543   0.065761
   64  C 16  Z    0.077230  -0.018118   0.090416  -0.059569   0.095163
   65  H 17  S    0.102342   0.291551   0.294799  -0.051398   0.328697
   66  C 18  S    0.034792  -0.093666  -0.007818   0.072647  -0.042488
   67  C 18  S   -0.215826   0.584261   0.048851  -0.464174   0.271501
   68  C 18  X    0.167004  -0.088749  -0.112607  -0.130662  -0.079965
   69  C 18  Y   -0.025027   0.011597   0.050679  -0.008302   0.007127
   70  C 18  Z   -0.045045   0.021550   0.069381   0.007221   0.013545
   71  H 19  S   -0.013453  -0.243571   0.097185   0.293372  -0.083476
   72  C 20  S   -0.039485   0.097759  -0.032166  -0.102092  -0.000305
   73  C 20  S    0.260638  -0.621529   0.208771   0.656954   0.008770
   74  C 20  X    0.208102  -0.139028   0.064585   0.038334   0.059960
   75  C 20  Y   -0.004061  -0.008528   0.088925   0.034865   0.078364
   76  C 20  Z   -0.022970   0.001001   0.134520   0.030991   0.108673
   77  H 21  S   -0.330388   0.442311  -0.165092  -0.356030  -0.055046
   78  H 22  S    0.267441   0.230121  -0.046724  -0.248313  -0.072812
   79  H 23  S   -0.047890   0.282372  -0.444595   0.447857   0.163538
   80  H 24  S   -0.030974  -0.108848   0.087239   0.207527   0.471452
   81  H 25  S   -0.223342  -0.028347   0.337296  -0.224936  -0.288971
   82  O 26  S    0.003186  -0.006793   0.010608  -0.007341   0.001220
   83  O 26  S   -0.024349   0.044937  -0.074296   0.048575  -0.002023
   84  O 26  X    0.170054   0.043076   0.149804   0.028444  -0.294940
   85  O 26  Y   -0.087218  -0.029371  -0.099558  -0.016319   0.185766
   86  O 26  Z   -0.039811  -0.037986  -0.001577  -0.030352   0.088396
   87  H 27  S    0.195254   0.004448   0.237470  -0.021773  -0.323274

                     76         77         78         79         80
                    0.7542     0.7710     0.8029     0.8257     0.8836
                     A          A          A          A          A   
    1  N  1  S   -0.002237  -0.003152  -0.005843  -0.009803  -0.001179
    2  N  1  S    0.017074   0.025719   0.026100   0.065677   0.008378
    3  N  1  X   -0.003836  -0.077401   0.235419   0.033667   0.001963
    4  N  1  Y   -0.025634   0.089416   0.174929  -0.008075  -0.004084
    5  N  1  Z   -0.003219  -0.060030   0.004303  -0.028889   0.001425
    6  C  2  S    0.003034  -0.020889  -0.062965  -0.005287  -0.001698
    7  C  2  S   -0.018486   0.129805   0.420293   0.034769   0.010808
    8  C  2  X    0.005340  -0.045077   0.406761   0.136156   0.013715
    9  C  2  Y    0.011574  -0.069177  -0.456127  -0.027485   0.000320
   10  C  2  Z   -0.020933  -0.115724  -0.038764   0.092012  -0.015301
   11  C  3  S    0.004782  -0.009925  -0.053724   0.000276  -0.002189
   12  C  3  S   -0.024756   0.063872   0.303012  -0.009626   0.014622
   13  C  3  X    0.022845   0.010423   0.011954  -0.006975   0.011210
   14  C  3  Y   -0.036166  -0.017897   0.226629   0.047713  -0.009103
   15  C  3  Z   -0.076887   0.013313   0.770414   0.176789   0.005723
   16  O  4  S    0.000647   0.004572   0.017818  -0.000109   0.001911
   17  O  4  S   -0.005735  -0.032149  -0.119838   0.001906  -0.013710
   18  O  4  X    0.005600   0.036817   0.116898  -0.002868   0.012998
   19  O  4  Y    0.004132  -0.015990  -0.146444  -0.012237  -0.007242
   20  O  4  Z    0.026073   0.001328  -0.204977  -0.049283   0.001425
   21  C  5  S    0.013072   0.102195  -0.021781   0.055897   0.015868
   22  C  5  S   -0.080704  -0.652698   0.155440  -0.355433  -0.103486
   23  C  5  X   -0.095186   0.098006  -0.200713  -0.306114  -0.047672
   24  C  5  Y    0.022906  -0.104099   0.224131  -0.159368   0.020383
   25  C  5  Z    0.024414   0.399950   0.058535  -0.119298   0.057213
   26  H  6  S   -0.004144   0.168162  -0.238287   0.281123  -0.005363
   27  H  7  S   -0.002480   0.629054  -0.125873  -0.045526   0.059261
   28  C  8  S    0.020729  -0.059782  -0.014011  -0.079234   0.016141
   29  C  8  S   -0.127465   0.389655   0.093047   0.527636  -0.121974
   30  C  8  X   -0.221604  -0.154833  -0.068882  -0.079413  -0.183969
   31  C  8  Y    0.016444  -0.026365  -0.049145   0.203585   0.051025
   32  C  8  Z    0.041434  -0.141387  -0.027963   0.275904   0.085922
   33  C  9  S   -0.017287  -0.058718   0.000350   0.039799  -0.020433
   34  C  9  S    0.125811   0.386603   0.004648  -0.287396   0.123559
   35  C  9  X   -0.150425   0.291668  -0.078069   0.436472   0.139439
   36  C  9  Y    0.030352   0.142163   0.053682  -0.080518  -0.268053
   37  C  9  Z    0.063909   0.221106   0.071280  -0.138097  -0.402624
   38  N 10  S   -0.008688   0.010518  -0.005093   0.033765   0.006701
   39  N 10  S    0.048291  -0.072345   0.034240  -0.242624  -0.046712
   40  N 10  X   -0.313347   0.107535  -0.128324   0.161145   0.228746
   41  N 10  Y   -0.127411  -0.193888  -0.014899   0.035351  -0.119160
   42  N 10  Z   -0.188908  -0.299336  -0.016553   0.032110  -0.180328
   43  H 11  S    0.300465   0.064863   0.094156  -0.055924  -0.075748
   44  C 12  S    0.102533   0.060569  -0.008303   0.057829  -0.052290
   45  C 12  S   -0.661637  -0.392986   0.057529  -0.397333   0.393480
   46  C 12  X    0.028026  -0.253334  -0.043017   0.308954  -0.146283
   47  C 12  Y    0.027726   0.031413  -0.043767   0.240499  -0.249194
   48  C 12  Z    0.055911   0.055275  -0.054412   0.315078  -0.341800
   49  C 13  S   -0.099763   0.058839   0.009310  -0.084757  -0.031764
   50  C 13  S    0.641813  -0.375657  -0.063063   0.572143   0.230458
   51  C 13  X    0.039875   0.247103  -0.069083   0.316734  -0.406461
   52  C 13  Y   -0.104614   0.015727  -0.017833  -0.189192  -0.148149
   53  C 13  Z   -0.161370   0.057479  -0.029081  -0.287867  -0.184157
   54  C 14  S    0.047655  -0.111485   0.007543   0.046743   0.047771
   55  C 14  S   -0.320079   0.731720  -0.053219  -0.306403  -0.341352
   56  C 14  X    0.203485  -0.026987   0.087504  -0.260763  -0.579309
   57  C 14  Y   -0.260622  -0.020135  -0.032432  -0.061778  -0.147830
   58  C 14  Z   -0.382341  -0.036391  -0.036998  -0.074651  -0.174027
   59  H 15  S    0.286521  -0.378018   0.115503  -0.074312  -0.338694
   60  C 16  S    0.130296   0.060312   0.005905  -0.026581   0.023564
   61  C 16  S   -0.852809  -0.396165  -0.042022   0.174507  -0.159160
   62  C 16  X   -0.288904   0.173719   0.076682  -0.395965   0.083677
   63  C 16  Y    0.038786  -0.087889   0.021698  -0.151425   0.348171
   64  C 16  Z    0.071805  -0.134823   0.018709  -0.188321   0.491712
   65  H 17  S    0.350584   0.121888   0.065246  -0.405501   0.516381
   66  C 18  S   -0.146752   0.049826   0.002879  -0.006465   0.003203
   67  C 18  S    0.960766  -0.329181  -0.020598   0.055278  -0.019084
   68  C 18  X   -0.187123  -0.261529   0.051219  -0.333448  -0.157587
   69  C 18  Y   -0.135746  -0.091953  -0.052652   0.279393   0.035918
   70  C 18  Z   -0.178168  -0.114844  -0.074882   0.417623   0.061427
   71  H 19  S   -0.525284   0.163898  -0.082097   0.489286   0.116923
   72  C 20  S   -0.020468  -0.105888  -0.001198  -0.010094  -0.002396
   73  C 20  S    0.144261   0.696650   0.010613   0.055090   0.018375
   74  C 20  X    0.013024  -0.040155   0.011472   0.030375   0.673170
   75  C 20  Y    0.255803  -0.010964  -0.030251   0.150557  -0.103727
   76  C 20  Z    0.355418  -0.009539  -0.046697   0.214656  -0.194397
   77  H 21  S   -0.093282  -0.285440  -0.010967  -0.074993  -0.516386
   78  H 22  S   -0.113549  -0.424865  -0.065605   0.225729   0.310212
   79  H 23  S   -0.004251  -0.157814   0.025579  -0.030320  -0.004595
   80  H 24  S    0.001988  -0.146382  -0.526144  -0.003731  -0.007120
   81  H 25  S   -0.026959   0.045095   0.214629  -0.008596  -0.004098
   82  O 26  S   -0.002546   0.002154   0.029933   0.004675  -0.000051
   83  O 26  S    0.015395  -0.013595  -0.188260  -0.029148   0.000565
   84  O 26  X    0.067395  -0.015006  -0.528220  -0.101721  -0.005389
   85  O 26  Y   -0.041995   0.012772   0.337934   0.061375   0.003017
   86  O 26  Z   -0.028440   0.009203   0.221061   0.037151  -0.001580
   87  H 27  S    0.057741  -0.001214  -0.373327  -0.079552  -0.004168

                     81         82         83         84         85
                    0.9132     0.9598     0.9648     1.0041     1.0862
                     A          A          A          A          A   
    1  N  1  S   -0.001035  -0.004485  -0.002340   0.013458   0.002425
    2  N  1  S    0.007417   0.031646   0.016603  -0.100860  -0.018400
    3  N  1  X    0.005204   0.022191   0.004376  -0.133234  -0.013657
    4  N  1  Y   -0.001013  -0.010105  -0.008948  -0.032920   0.003112
    5  N  1  Z    0.001236  -0.023532  -0.007599   0.070330   0.001654
    6  C  2  S   -0.003947   0.004439   0.002786  -0.020409   0.003459
    7  C  2  S    0.026996  -0.030010  -0.019902   0.125029  -0.024083
    8  C  2  X    0.023502   0.070642   0.023387  -0.186004  -0.042742
    9  C  2  Y   -0.019191  -0.006602   0.016569   0.224281   0.027887
   10  C  2  Z   -0.010333   0.071200   0.020940   0.265694   0.051540
   11  C  3  S   -0.003202   0.014292   0.003008  -0.084136  -0.002779
   12  C  3  S    0.020533  -0.099420  -0.020668   0.595434   0.020870
   13  C  3  X    0.022708  -0.088535  -0.017709   0.994933   0.049142
   14  C  3  Y   -0.006539   0.069156   0.009797  -0.583174  -0.027677
   15  C  3  Z    0.022409   0.034505   0.008336   0.155992   0.002673
   16  O  4  S    0.002951  -0.011945  -0.002222   0.109623   0.004669
   17  O  4  S   -0.021592   0.088948   0.016592  -0.827058  -0.036212
   18  O  4  X    0.020145  -0.083956  -0.015148   0.752953   0.032553
   19  O  4  Y   -0.013849   0.043104   0.009177  -0.434027  -0.018058
   20  O  4  Z   -0.001249  -0.025372  -0.004936   0.125397   0.006265
   21  C  5  S    0.015242   0.019307   0.018867   0.008996  -0.026054
   22  C  5  S   -0.096187  -0.129535  -0.128238  -0.059706   0.178059
   23  C  5  X   -0.087632  -0.221639  -0.089744   0.024798   0.125761
   24  C  5  Y    0.023453  -0.200462  -0.062902  -0.071370  -0.093147
   25  C  5  Z    0.038996  -0.269407  -0.040394  -0.117745  -0.143501
   26  H  6  S    0.003958   0.253291   0.086441   0.109644   0.056731
   27  H  7  S    0.014371  -0.178740   0.009214  -0.035937  -0.075217
   28  C  8  S   -0.025039  -0.013942   0.014155   0.013719  -0.067349
   29  C  8  S    0.165468   0.127832  -0.095097  -0.092223   0.528058
   30  C  8  X   -0.088656   0.099523  -0.168499  -0.028397   0.696365
   31  C  8  Y   -0.009591   0.525837   0.125095   0.039673   0.085807
   32  C  8  Z   -0.004540   0.744144   0.182200   0.054100   0.069354
   33  C  9  S   -0.020074   0.034643   0.010481  -0.003595   0.075074
   34  C  9  S    0.136992  -0.287318  -0.063788   0.025922  -0.563517
   35  C  9  X    0.176661   0.682080  -0.053155   0.020761   0.208714
   36  C  9  Y    0.014230   0.019161   0.045231  -0.030040   0.444709
   37  C  9  Z   -0.000236  -0.023236   0.080042  -0.054769   0.633511
   38  N 10  S   -0.017149   0.020943  -0.029573   0.003955  -0.038197
   39  N 10  S    0.121228  -0.152523   0.209570  -0.028714   0.283823
   40  N 10  X    0.166354   0.203701  -0.364555   0.049212  -0.548714
   41  N 10  Y   -0.171949  -0.127240  -0.169380   0.001493  -0.123760
   42  N 10  Z   -0.246893  -0.201561  -0.230807   0.002368  -0.152674
   43  H 11  S   -0.080469  -0.029818   0.232599  -0.023479   0.288560
   44  C 12  S    0.051904   0.011067   0.078584   0.002481   0.007416
   45  C 12  S   -0.359134  -0.073629  -0.544918  -0.018946  -0.035366
   46  C 12  X   -0.470852  -0.161763   0.453373   0.006785   0.362256
   47  C 12  Y   -0.059146  -0.005981  -0.241891   0.018801  -0.305687
   48  C 12  Z   -0.046515   0.009271  -0.363191   0.024759  -0.448303
   49  C 13  S    0.064865  -0.038667  -0.092492  -0.008176   0.003379
   50  C 13  S   -0.461625   0.253946   0.661351   0.056441  -0.021733
   51  C 13  X    0.143086  -0.320375   0.382326  -0.012952   0.275485
   52  C 13  Y    0.116561   0.288171   0.124447   0.042124  -0.030905
   53  C 13  Z    0.157206   0.427757   0.148056   0.061845  -0.065805
   54  C 14  S    0.032711   0.004492  -0.049941  -0.003381   0.029302
   55  C 14  S   -0.240542  -0.027475   0.378791   0.026390  -0.226605
   56  C 14  X   -0.236363   0.221772  -0.315332   0.029543  -0.237739
   57  C 14  Y    0.459365   0.022944  -0.174833  -0.003661   0.204242
   58  C 14  Z    0.672769   0.018026  -0.229438  -0.010388   0.306634
   59  H 15  S   -0.043160   0.176848  -0.372994   0.008029  -0.065056
   60  C 16  S   -0.095130   0.004263  -0.035189   0.000807  -0.008204
   61  C 16  S    0.691194  -0.037324   0.253321  -0.006954   0.071620
   62  C 16  X   -0.340176   0.153185   0.765701   0.037915  -0.436219
   63  C 16  Y    0.226006   0.112380  -0.017598  -0.000553   0.160696
   64  C 16  Z    0.345277   0.150414  -0.075342  -0.002013   0.257853
   65  H 17  S   -0.078948   0.184334   0.109368   0.012914   0.031318
   66  C 18  S   -0.083515   0.036560   0.030080   0.005385  -0.007375
   67  C 18  S    0.609551  -0.271195  -0.213469  -0.040547   0.051974
   68  C 18  X    0.488389   0.071843   0.723412   0.020708  -0.386522
   69  C 18  Y    0.093003  -0.315208   0.209969  -0.026138  -0.096992
   70  C 18  Z    0.098761  -0.452288   0.252364  -0.038962  -0.111181
   71  H 19  S   -0.331238  -0.272203  -0.008741  -0.021859   0.036548
   72  C 20  S    0.017903  -0.045231   0.072993  -0.004059   0.014466
   73  C 20  S   -0.132177   0.328743  -0.547435   0.029576  -0.104587
   74  C 20  X    0.114904  -0.420008   0.013499  -0.066159   0.279897
   75  C 20  Y    0.438797  -0.141566   0.108718  -0.010951  -0.253953
   76  C 20  Z    0.615503  -0.173810   0.148048  -0.010385  -0.384833
   77  H 21  S   -0.063767   0.196993   0.171075   0.036807  -0.134076
   78  H 22  S   -0.069366   0.076692  -0.039231   0.026170  -0.320130
   79  H 23  S   -0.002770  -0.009198  -0.008328   0.044308   0.008670
   80  H 24  S   -0.031533   0.025401   0.032784   0.169120   0.044183
   81  H 25  S   -0.000426  -0.005446  -0.007974  -0.041614   0.001196
   82  O 26  S    0.000465   0.002185   0.000262  -0.019718  -0.001276
   83  O 26  S   -0.002740  -0.015295  -0.001812   0.143154   0.009203
   84  O 26  X   -0.013543  -0.004162  -0.001502  -0.124645  -0.002685
   85  O 26  Y    0.007272   0.004838   0.001471   0.014167  -0.001919
   86  O 26  Z    0.000389   0.023301   0.003773  -0.214431  -0.011382
   87  H 27  S   -0.008205  -0.004881  -0.002898  -0.105128  -0.004065

                     86         87
                    1.1449     1.1739
                     A          A   
    1  N  1  S    0.002095  -0.001415
    2  N  1  S   -0.016078   0.010587
    3  N  1  X   -0.009574   0.006221
    4  N  1  Y    0.004996  -0.004041
    5  N  1  Z    0.001180  -0.002989
    6  C  2  S    0.002852  -0.001781
    7  C  2  S   -0.019591   0.011526
    8  C  2  X   -0.037689   0.029258
    9  C  2  Y    0.017692  -0.007833
   10  C  2  Z    0.035077   0.001334
   11  C  3  S   -0.001392   0.001269
   12  C  3  S    0.010753  -0.009254
   13  C  3  X    0.026347  -0.003397
   14  C  3  Y   -0.014707   0.004702
   15  C  3  Z   -0.001753   0.010059
   16  O  4  S    0.002360  -0.000569
   17  O  4  S   -0.018588   0.004443
   18  O  4  X    0.016460  -0.004171
   19  O  4  Y   -0.008980   0.001239
   20  O  4  Z    0.003734  -0.002916
   21  C  5  S   -0.027688   0.016099
   22  C  5  S    0.191889  -0.113348
   23  C  5  X    0.143297  -0.120274
   24  C  5  Y   -0.071371  -0.009574
   25  C  5  Z   -0.118452  -0.014293
   26  H  6  S    0.032092   0.031543
   27  H  7  S   -0.061729  -0.018659
   28  C  8  S   -0.052902   0.050301
   29  C  8  S    0.430640  -0.387570
   30  C  8  X    0.692053  -0.385147
   31  C  8  Y    0.107231   0.149512
   32  C  8  Z    0.103790   0.242601
   33  C  9  S    0.048250  -0.020195
   34  C  9  S   -0.393256   0.160692
   35  C  9  X    0.364329  -0.047792
   36  C  9  Y    0.272491  -0.129279
   37  C  9  Z    0.363412  -0.182579
   38  N 10  S   -0.009971  -0.015382
   39  N 10  S    0.073771   0.120099
   40  N 10  X   -0.028438  -0.026897
   41  N 10  Y   -0.055839  -0.130595
   42  N 10  Z   -0.077184  -0.182728
   43  H 11  S    0.016312   0.033048
   44  C 12  S   -0.042259  -0.026990
   45  C 12  S    0.325758   0.219696
   46  C 12  X   -0.646308   0.068853
   47  C 12  Y   -0.040952  -0.372521
   48  C 12  Z   -0.007812  -0.529942
   49  C 13  S    0.048742   0.020589
   50  C 13  S   -0.364575  -0.159679
   51  C 13  X   -0.686878   0.003537
   52  C 13  Y   -0.212211   0.488695
   53  C 13  Z   -0.256743   0.696678
   54  C 14  S   -0.012579  -0.071629
   55  C 14  S    0.100840   0.552603
   56  C 14  X    0.226285   0.642517
   57  C 14  Y   -0.310877   0.146186
   58  C 14  Z   -0.460710   0.168642
   59  H 15  S    0.088025   0.234705
   60  C 16  S    0.027468   0.052490
   61  C 16  S   -0.216758  -0.396820
   62  C 16  X    0.313486  -0.316953
   63  C 16  Y   -0.243482  -0.314231
   64  C 16  Z   -0.367274  -0.428295
   65  H 17  S   -0.098701  -0.259421
   66  C 18  S   -0.031021  -0.052587
   67  C 18  S    0.247230   0.400409
   68  C 18  X    0.260190  -0.358983
   69  C 18  Y    0.310509   0.253710
   70  C 18  Z    0.424203   0.384884
   71  H 19  S    0.115914   0.236197
   72  C 20  S    0.029055   0.061549
   73  C 20  S   -0.225663  -0.474445
   74  C 20  X    0.327372   0.589411
   75  C 20  Y    0.311405  -0.030303
   76  C 20  Z    0.418760  -0.085369
   77  H 21  S   -0.155168  -0.213651
   78  H 22  S   -0.171687   0.087647
   79  H 23  S    0.007799  -0.004005
   80  H 24  S    0.028783  -0.012958
   81  H 25  S    0.002979  -0.002152
   82  O 26  S   -0.000760   0.000258
   83  O 26  S    0.005490  -0.001823
   84  O 26  X   -0.000162  -0.002361
   85  O 26  Y   -0.001871   0.001403
   86  O 26  Z   -0.006265   0.001471
   87  H 27  S   -0.001442  -0.001305
 ...... END OF RHF CALCULATION ......
 CPU     0: STEP CPU TIME=     3.42 TOTAL CPU TIME=        3.5 (    0.1 MIN)
 TOTAL WALL CLOCK TIME=        5.2 SECONDS, CPU UTILIZATION IS  67.12%

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

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =   -2824.7963097963
                TWO ELECTRON ENERGY =    1194.0993345166
           NUCLEAR REPULSION ENERGY =     957.1064041219
                                      ------------------
                       TOTAL ENERGY =    -673.5905711578

 ELECTRON-ELECTRON POTENTIAL ENERGY =    1194.0993345166
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -3492.2523121161
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     957.1064041219
                                      ------------------
             TOTAL POTENTIAL ENERGY =   -1341.0465734777
               TOTAL KINETIC ENERGY =     667.4560023198
                 VIRIAL RATIO (V/T) =       2.0091909711

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

     ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.000001  -0.000000   0.000000   2.002265  -0.000000
    2             0.000002   0.000002  -0.000000  -0.000625  -0.000612
    3            -0.000657  -0.001478   0.000000   0.000002   2.001718
    4             0.000004   2.001473  -0.000000  -0.000000  -0.000670
    5             0.000000   0.000000  -0.000000   0.000002  -0.000001
    6             0.000000  -0.000000  -0.000000  -0.000000  -0.000000
    7             0.000000   0.000000  -0.000000   0.000000  -0.000000
    8            -0.000000   0.000000   0.000006  -0.000000  -0.000000
    9             0.000000  -0.000000  -0.000885   0.000000   0.000000
   10            -0.000000  -0.000000   2.002582   0.000000   0.000000
   11            -0.000000  -0.000000  -0.000813   0.000000  -0.000000
   12             0.000000  -0.000000  -0.000899  -0.000000  -0.000000
   13            -0.000000   0.000000   0.000005  -0.000000   0.000000
   14            -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   15            -0.000000   0.000000  -0.000000   0.000000  -0.000000
   16             0.000000  -0.000000  -0.000000  -0.000000   0.000000
   17            -0.000000  -0.000000  -0.000000   0.000000  -0.000000
   18             0.000000   0.000000   0.000000   0.000000   0.000000
   19             0.000000   0.000000   0.000000  -0.000000  -0.000000
   20            -0.000000  -0.000000   0.000001  -0.000000   0.000000
   21             0.000000   0.000000  -0.000000   0.000000  -0.000000
   22             0.000000  -0.000000   0.000002   0.000000  -0.000000
   23             0.000000  -0.000000  -0.000000  -0.000813  -0.000000
   24             0.000000  -0.000000  -0.000000   0.000004  -0.000001
   25             0.000000   0.000000  -0.000000  -0.000810  -0.000000
   26             2.001295   0.000004  -0.000000   0.000000  -0.000405
   27            -0.000645  -0.000000  -0.000000  -0.000024  -0.000028

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1            -0.000562   0.000000  -0.000000  -0.000000   0.000000
    2             2.002864  -0.000655  -0.000000   0.000000   0.000000
    3            -0.000677   0.000000   0.000000   0.000000  -0.000000
    4             0.000000   0.000000  -0.000000  -0.000000   0.000000
    5            -0.000649   2.003432   0.000005   0.000007  -0.000000
    6             0.000000  -0.000985  -0.000000  -0.000001  -0.000000
    7             0.000000  -0.000982  -0.000000  -0.000000   0.000000
    8             0.000000  -0.000821   0.000002  -0.001345   0.000000
    9             0.000000   0.000006   0.006252   1.996813   0.000000
   10             0.000000   0.000000  -0.000749  -0.000813   0.000001
   11             0.000000   0.000000  -0.000003  -0.000003  -0.000000
   12             0.000000   0.000005   1.996827   0.006293  -0.001105
   13             0.000000   0.000001  -0.001202  -0.000013  -0.000045
   14             0.000000  -0.000000   0.000002   0.000000   0.158090
   15             0.000000   0.000000  -0.000000   0.000000  -0.000075
   16             0.000000   0.000000   0.000001   0.000000  -0.000010
   17            -0.000000  -0.000000   0.000000   0.000000   0.000000
   18             0.000000  -0.000000   0.000001   0.000000   0.042435
   19             0.000000  -0.000000  -0.000000  -0.000000  -0.000030
   20             0.000000   0.000000  -0.001135  -0.000005   1.801620
   21             0.000000  -0.000000   0.000000   0.000000  -0.000881
   22             0.000000  -0.000000  -0.000002  -0.000934   0.000000
   23            -0.000006  -0.000001  -0.000000   0.000000  -0.000000
   24            -0.000961  -0.000000  -0.000000  -0.000000  -0.000000
   25            -0.000006  -0.000000  -0.000000   0.000000  -0.000000
   26             0.000000   0.000000  -0.000000  -0.000000   0.000000
   27            -0.000004   0.000000  -0.000000   0.000000  -0.000000

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.000000  -0.000000   0.000000  -0.000000  -0.000000
    2             0.000000   0.000000   0.000000  -0.000000  -0.000001
    3            -0.000000   0.000000   0.000000   0.000000  -0.000000
    4            -0.000000   0.000000   0.000000  -0.000000   0.000000
    5            -0.000000  -0.000000   0.000001  -0.000000  -0.000765
    6            -0.000000  -0.000000  -0.000000   0.000000  -0.000001
    7             0.000000   0.000000  -0.000000  -0.000000  -0.000002
    8             0.000001   0.000000  -0.000927   0.000004   2.003169
    9             0.000000   0.000000   0.000003   0.000000  -0.001444
   10            -0.000000   0.000000   0.000001  -0.000000   0.000001
   11            -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   12            -0.000107  -0.000014  -0.001265  -0.000002   0.000001
   13            -0.000966   0.000039   2.001138   0.001986  -0.000966
   14             1.843949   0.000415  -0.000993  -0.000455   0.000001
   15            -0.000899  -0.000000   0.000001   0.000003  -0.000000
   16            -0.000477  -0.000945   0.001982   2.000432   0.000004
   17            -0.000001   0.000000  -0.000001  -0.000978  -0.000000
   18             0.001503   1.957976   0.000053  -0.001008   0.000000
   19            -0.000002  -0.000944  -0.000000   0.000002  -0.000000
   20             0.157079   0.043484   0.000006   0.000017   0.000000
   21            -0.000079  -0.000010  -0.000000  -0.000000  -0.000000
   22            -0.000000  -0.000000  -0.000000   0.000000   0.000002
   23            -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
   24            -0.000000   0.000000  -0.000000  -0.000000  -0.000000
   25            -0.000000   0.000000  -0.000000   0.000000  -0.000000
   26             0.000000   0.000000  -0.000000  -0.000000  -0.000000
   27            -0.000000  -0.000000  -0.000000  -0.000000  -0.000000

                     16         17         18         19         20

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.009124   0.009475   0.000522   1.128190   0.000991
    2             0.033327   0.003125   0.000993   0.399348   0.000366
    3             0.491175   0.302976   0.000178   0.031063   0.000007
    4             0.680813   0.777540   0.000431   0.003186   0.000006
    5             0.001982   0.000118   0.007262   0.078059   0.002332
    6             0.000173   0.000024   0.000415   0.006435   0.000087
    7             0.000048   0.000005   0.000368   0.007442   0.000403
    8             0.000236   0.000096   0.121701   0.006933   0.015375
    9             0.000072   0.000103   0.300893   0.000781   0.045388
   10             0.000012   0.000101   0.965280   0.003663   0.139260
   11             0.000001   0.000006   0.072001   0.000400   0.020646
   12             0.000004   0.000032   0.326888   0.000977   0.168076
   13             0.000014   0.000023   0.128415   0.000451   0.217174
   14             0.000001   0.000002   0.013309   0.000062   0.327733
   15             0.000000   0.000000   0.000455   0.000018   0.022044
   16             0.000000   0.000000   0.004101   0.000002   0.357705
   17             0.000000   0.000000   0.000111  -0.000000   0.023917
   18             0.000000   0.000000   0.006025   0.000021   0.346809
   19             0.000000   0.000000   0.000170   0.000001   0.023238
   20             0.000000   0.000003   0.036597   0.000159   0.268456
   21             0.000000   0.000000   0.001639   0.000011   0.015872
   22             0.000009   0.000010   0.012040   0.000000   0.003767
   23             0.000359   0.000511   0.000055   0.130513   0.000127
   24             0.001255   0.000035   0.000099   0.029081   0.000053
   25             0.000585   0.000737   0.000042   0.127462   0.000162
   26             0.717611   0.806228   0.000009   0.046313   0.000003
   27             0.063198   0.098851   0.000001  -0.000571   0.000001

                     21         22         23         24         25

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.105626   0.105530   0.014781   0.077162   0.120342
    2             0.094449   0.173521   0.027167   0.159899   0.431502
    3             0.010566   0.036720   0.007317   0.049348   0.287902
    4             0.004139   0.008026   0.001503   0.009112   0.061523
    5             0.418709   0.259310   0.024100   0.068732   0.368660
    6             0.048438   0.041511   0.004572   0.003482   0.084219
    7             0.046999   0.033778   0.002835   0.008796   0.117113
    8             0.472699   0.066281   0.051340   0.236283   0.098440
    9             0.161338   0.011635   0.068929   0.365448   0.055554
   10             0.141064   0.022032   0.194387   0.138090   0.069629
   11             0.031563   0.006108   0.048903   0.023718   0.026147
   12             0.072370   0.097867   0.317062   0.083904   0.020856
   13             0.142480   0.183733   0.212810   0.093830   0.015950
   14             0.025348   0.248060   0.187044   0.121078   0.008554
   15             0.003139   0.033718   0.019471   0.021671   0.003828
   16             0.010931   0.072112   0.410711   0.056868   0.003862
   17             0.000490   0.003093   0.070833   0.000890   0.000030
   18             0.054513   0.177030   0.132066   0.206275   0.006288
   19             0.005046   0.021821   0.011146   0.040900   0.001767
   20             0.087279   0.286480   0.152460   0.100122   0.006406
   21             0.010300   0.044720   0.016913   0.006841   0.001033
   22             0.008033   0.000181   0.012743   0.057301   0.008284
   23             0.014922   0.017618   0.002687   0.015718   0.051792
   24             0.007287   0.018627   0.003515   0.028588   0.089306
   25             0.021558   0.026173   0.003753   0.019106   0.009530
   26             0.000380   0.003587   0.000824   0.006030   0.048196
   27             0.000334   0.000729   0.000125   0.000807   0.003291

                     26         27         28         29         30

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.000560   0.000729   0.042481   0.031863   0.063854
    2             0.002749   0.006758   0.059497   0.238839   0.039697
    3             0.002042   0.001188   0.033010   0.415535   0.047477
    4             0.000621   0.000224   0.020137   0.247412   0.023659
    5             0.006770   0.025571   0.156853   0.070967   0.098218
    6             0.000375   0.013814   0.027891   0.037915   0.003664
    7             0.002530   0.000779   0.022093   0.000030   0.022350
    8             0.030073   0.140298   0.224945   0.009617   0.087099
    9             0.206839   0.095144   0.232297   0.008692   0.110596
   10             0.136152   0.154315   0.171608   0.017785   0.365465
   11             0.018077   0.080506   0.024453   0.009388   0.178886
   12             0.190247   0.187837   0.169491   0.009397   0.100684
   13             0.156878   0.243366   0.199321   0.016977   0.020122
   14             0.218556   0.201797   0.100377   0.021906   0.155997
   15             0.082350   0.001737   0.040270   0.010476   0.111162
   16             0.230818   0.197424   0.080090   0.013522   0.056456
   17             0.049585   0.068880   0.040433   0.005067   0.000008
   18             0.221527   0.240549   0.018289   0.004652   0.114246
   19             0.035301   0.108244   0.000227  -0.000001   0.033492
   20             0.212410   0.196947   0.120354   0.018910   0.134222
   21             0.086230   0.000371   0.073881   0.012705   0.051520
   22             0.108092   0.028104   0.093089   0.002658   0.028507
   23             0.000273   0.000059   0.003567   0.004314   0.017155
   24             0.000340   0.004605   0.000931   0.132316   0.004510
   25             0.000083   0.000125   0.022636   0.006662   0.027815
   26             0.000490   0.000622   0.017930   0.506602   0.070672
   27             0.000030   0.000007   0.003848   0.145793   0.032468

                     31         32         33         34         35

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.171570   0.628501   0.018479   0.101807   0.511523
    2             0.370895   0.187235   0.004489   0.050888   0.363735
    3             0.205239   0.028783   0.003727   0.018577   0.216027
    4             0.085561   0.014345   0.001253   0.007407   0.277768
    5             0.158755   0.118400   0.016678   0.110408   0.036871
    6             0.093005   0.007578   0.000083   0.000138   0.006381
    7             0.013907   0.043166   0.010275   0.067170   0.000075
    8             0.013491   0.063700   0.034295   0.152591   0.064290
    9             0.012523   0.020948   0.315133   0.144618   0.086797
   10             0.019769   0.103434   0.164433   0.111828   0.071470
   11             0.004416   0.056061   0.000351   0.001297   0.015401
   12             0.020107   0.020569   0.098582   0.038347   0.008979
   13             0.004099   0.035653   0.028693   0.098650   0.005748
   14             0.017380   0.013813   0.177952   0.047200   0.004360
   15             0.009441   0.014663   0.069679   0.017153   0.002937
   16             0.013049   0.021138   0.131614   0.289497   0.018510
   17             0.007265   0.018181   0.011812   0.226910   0.016101
   18             0.025896   0.011367   0.352027   0.070776   0.003632
   19             0.014323   0.007263   0.229391   0.000102   0.000666
   20             0.017413   0.021865   0.087774   0.180604   0.012987
   21             0.000147   0.017270   0.005319   0.129805   0.011630
   22             0.008129   0.002878   0.218592   0.034479   0.001207
   23             0.031143   0.143198   0.008939   0.051628   0.162437
   24             0.175825   0.057154   0.001783   0.012223   0.003462
   25             0.000932   0.326707   0.004386   0.006386   0.012116
   26             0.332208   0.014882   0.003849   0.026882   0.069805
   27             0.173512   0.001250   0.000414   0.002629   0.015086

                     36         37         38         39         40

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.098111   0.052808   0.027539   0.019618   0.014826
    2             0.050678   0.059603   0.049054   0.028341   0.036022
    3             0.090193   0.073385   0.056986   0.099911   0.094745
    4             0.058928   0.075060   0.080284   0.071008   0.124171
    5             0.283271   0.068505   0.115179   0.118260   0.219274
    6             0.075320   0.005163   0.057995   0.018330   0.142495
    7             0.140490   0.009231   0.001164   0.082476   0.004968
    8             0.064590   0.083933   0.078595   0.047097   0.091660
    9             0.033443   0.098593   0.055589   0.170147   0.179096
   10             0.047444   0.188322   0.179095   0.446944   0.121834
   11             0.006709   0.001803   0.097679   0.001588   0.000257
   12             0.103054   0.151476   0.186365   0.274538   0.142586
   13             0.088077   0.105700   0.219778   0.128632   0.076261
   14             0.122131   0.254460   0.134219   0.090111   0.143040
   15             0.083446   0.140974   0.022648   0.011262   0.013137
   16             0.037139   0.093260   0.196059   0.073239   0.135580
   17             0.003431   0.040220   0.040535   0.013125   0.002568
   18             0.060831   0.036163   0.178519   0.041192   0.107441
   19             0.014115   0.003177   0.016174   0.002833   0.000290
   20             0.201965   0.224417   0.104306   0.096549   0.119829
   21             0.121436   0.128536   0.025162   0.003787   0.000517
   22             0.000685   0.002358   0.000022   0.026787   0.113222
   23             0.022469   0.024092   0.011411   0.000840   0.001183
   24             0.005548   0.014415   0.022942   0.001325   0.014654
   25             0.058712   0.024773   0.002302   0.010378   0.001032
   26             0.107129   0.038368   0.040422   0.112625   0.099013
   27             0.020656   0.001204  -0.000022   0.009058   0.000300

                     41         42         43         44         45

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.112022   0.091630   0.045237   0.160769   0.008018
    2             0.075529   0.045698   0.056862   0.303455   0.070342
    3             0.361856   0.195302   0.034617   0.098158   0.086348
    4             0.643848   0.248251   0.080084   0.093187   0.265953
    5             0.124934   0.263987   0.191301   0.397618   0.001463
    6             0.015173   0.005232   0.113569   0.003925   0.000667
    7             0.041399   0.177630   0.000062   0.000127   0.000172
    8             0.057995   0.195908   0.099886   0.162521   0.084448
    9             0.026598   0.128642   0.093750   0.033672   0.044322
   10             0.033478   0.049700   0.113953   0.061049   0.029134
   11             0.004711   0.026814   0.000144   0.014513   0.000752
   12             0.007662   0.028277   0.127176   0.024815   0.016191
   13             0.011959   0.018642   0.111467   0.026861   0.143174
   14             0.001682   0.004654   0.061190   0.025585   0.141940
   15             0.000491   0.000131   0.017275   0.020561   0.012063
   16             0.014890   0.013072   0.071520   0.050877   0.143123
   17             0.009287   0.014726   0.001136   0.016701   0.134306
   18             0.008148   0.062241   0.284228   0.053866   0.082873
   19             0.002299   0.032743   0.222175   0.012671   0.030999
   20             0.001179   0.048788   0.095352   0.026723   0.082924
   21             0.000524   0.003074   0.005232   0.012916   0.005610
   22             0.005980   0.029246   0.088125   0.005014   0.006809
   23             0.063500   0.012333   0.011340   0.002669   0.000022
   24             0.029620   0.013382   0.025303   0.010886   0.034353
   25             0.007165   0.013234   0.000039   0.062148   0.000086
   26             0.336246   0.276650   0.041552   0.308951   0.473697
   27             0.001827   0.000013   0.007424   0.009762   0.100211

                     46         47         48         49         50

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.007232   0.006332   0.019043   1.440481   0.001654
    2             0.084201   0.012180   0.005008   0.119517   0.004006
    3             0.077536   0.000214   0.001015   0.004033   0.164522
    4             0.246084   0.000871   0.003638   0.088885   0.798079
    5             0.083552   0.026388   0.115103   0.018899   0.010672
    6             0.051901   0.001512   0.047956   0.003253   0.000089
    7             0.037446   0.000693   0.002188   0.005645   0.000500
    8             0.073656   0.043298   0.205414   0.008627   0.014037
    9             0.065029   0.152527   0.033070   0.000939   0.002074
   10             0.036283   0.333064   0.053700   0.002440   0.004432
   11             0.000472   0.000912   0.009380   0.000059   0.000004
   12             0.016453   0.041330   0.256040   0.001143   0.002049
   13             0.147085   0.108974   0.293169   0.000882   0.010076
   14             0.136097   0.282497   0.142907   0.000945   0.006408
   15             0.026994   0.014887   0.117176   0.000461   0.000004
   16             0.127178   0.399202   0.188482   0.000693   0.000124
   17             0.121579   0.000465   0.002255   0.000035   0.000002
   18             0.081437   0.351577   0.154642   0.000378   0.005933
   19             0.010337   0.006320   0.052914   0.000062   0.000003
   20             0.071551   0.196277   0.149549   0.000218   0.010162
   21             0.017364   0.014891   0.113883   0.000234   0.000002
   22             0.004905   0.001420   0.010869   0.000024   0.000015
   23             0.000547   0.000032   0.000429   0.008322   0.000124
   24             0.063531   0.000103   0.003251   0.089240   0.001851
   25             0.005480   0.002669   0.004039   0.024451   0.000454
   26             0.334623   0.001364   0.013198   0.179413   0.962452
   27             0.071446  -0.000000   0.001683   0.000721   0.000273

                     51         52         53         54

                  2.000000   2.000000   2.000000   2.000000

    1             0.027551   0.125546   0.000104   0.002014
    2             0.051731   0.251798   0.000243   0.027049
    3             0.008028   0.065648   0.000145   0.000677
    4             0.151933   1.001376   0.000424   0.003232
    5             0.011750   0.020573   0.000177   0.004306
    6             0.006710   0.002148   0.000004   0.002704
    7             0.004312   0.021811   0.000095   0.009625
    8             0.340865   0.022141   0.003001   0.468113
    9             0.101896   0.010127   0.180836   0.301788
   10             0.155835   0.007399   0.192009   0.274642
   11             0.000079   0.000002   0.000127   0.000187
   12             0.096396   0.008477   0.445593   0.032659
   13             0.264545   0.034240   0.402258   0.027516
   14             0.246161   0.041184   0.028618   0.309529
   15             0.000000   0.000004   0.000001   0.000000
   16             0.022053   0.004904   0.490595   0.043787
   17             0.000005   0.000002   0.000000   0.000000
   18             0.135601   0.021490   0.176581   0.223269
   19             0.000005   0.000001   0.000001   0.000001
   20             0.316318   0.048379   0.079022   0.266579
   21             0.000005   0.000002   0.000000   0.000003
   22             0.000025   0.000001   0.000001   0.000006
   23             0.001432   0.019566   0.000004   0.000228
   24             0.008778   0.024675   0.000011   0.000103
   25             0.003977   0.000872   0.000001   0.000939
   26             0.043911   0.267417   0.000149   0.001045
   27             0.000097   0.000220   0.000001  -0.000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  N  1  S      1.99547     1.99204
              2  N  1  S      1.59145     1.39974
              3  N  1  X      1.04124     1.06928
              4  N  1  Y      1.28829     1.30476
              5  N  1  Z      1.48889     1.49901
              6  C  2  S      1.99230     1.98468
              7  C  2  S      1.18165     1.06417
              8  C  2  X      0.84220     0.89193
              9  C  2  Y      0.99671     1.02129
             10  C  2  Z      0.96790     1.00517
             11  C  3  S      1.99389     1.98596
             12  C  3  S      1.10329     1.07485
             13  C  3  X      0.85975     0.91395
             14  C  3  Y      0.86824     0.89409
             15  C  3  Z      0.87591     0.91912
             16  O  4  S      1.99807     1.99722
             17  O  4  S      1.86592     1.75331
             18  O  4  X      1.27629     1.31657
             19  O  4  Y      1.27999     1.29378
             20  O  4  Z      1.84050     1.84327
             21  C  5  S      1.99204     1.98505
             22  C  5  S      1.18051     1.02698
             23  C  5  X      0.97474     1.00903
             24  C  5  Y      0.96602     0.99783
             25  C  5  Z      0.99269     1.01926
             26  H  6  S      0.93336     0.96707
             27  H  7  S      0.93921     0.97128
             28  C  8  S      1.99261     1.98604
             29  C  8  S      1.11138     1.02360
             30  C  8  X      0.91126     0.96493
             31  C  8  Y      1.04058     1.06032
             32  C  8  Z      0.97982     1.01789
             33  C  9  S      1.99294     1.98643
             34  C  9  S      1.11337     1.02317
             35  C  9  X      0.85906     0.92682
             36  C  9  Y      1.01656     1.02952
             37  C  9  Z      0.97469     1.00043
             38  N 10  S      1.99472     1.99043
             39  N 10  S      1.43682     1.24319
             40  N 10  X      1.09511     1.10429
             41  N 10  Y      1.50894     1.51099
             42  N 10  Z      1.28597     1.29799
             43  H 11  S      0.78370     0.85159
             44  C 12  S      1.99279     1.98609
             45  C 12  S      1.08857     1.01365
             46  C 12  X      0.96645     1.01277
             47  C 12  Y      0.94948     0.97440
             48  C 12  Z      0.89701     0.94137
             49  C 13  S      1.99264     1.98635
             50  C 13  S      1.11176     1.02080
             51  C 13  X      0.92973     0.98834
             52  C 13  Y      1.01300     1.02839
             53  C 13  Z      0.97654     1.00754
             54  C 14  S      1.99274     1.98670
             55  C 14  S      1.13155     1.01786
             56  C 14  X      0.97792     1.01047
             57  C 14  Y      0.98880     1.00687
             58  C 14  Z      0.97388     1.01056
             59  H 15  S      0.94476     0.97461
             60  C 16  S      1.99271     1.98662
             61  C 16  S      1.12630     1.01540
             62  C 16  X      0.94984     1.00163
             63  C 16  Y      1.01461     1.02719
             64  C 16  Z      0.99171     1.01838
             65  H 17  S      0.94300     0.97363
             66  C 18  S      1.99275     1.98669
             67  C 18  S      1.13136     1.01831
             68  C 18  X      0.96272     1.00924
             69  C 18  Y      0.99120     1.00558
             70  C 18  Z      0.98132     1.00843
             71  H 19  S      0.93924     0.97078
             72  C 20  S      1.99266     1.98657
             73  C 20  S      1.12228     1.01205
             74  C 20  X      0.97256     1.00622
             75  C 20  Y      1.01681     1.03619
             76  C 20  Z      0.97830     1.01809
             77  H 21  S      0.93842     0.96931
             78  H 22  S      0.92269     0.95780
             79  H 23  S      0.83674     0.89248
             80  H 24  S      0.93400     0.97193
             81  H 25  S      0.83889     0.89422
             82  O 26  S      1.99765     1.99591
             83  O 26  S      1.82812     1.69483
             84  O 26  X      1.30397     1.32054
             85  O 26  Y      1.68529     1.69176
             86  O 26  Z      1.49722     1.51598
             87  H 27  S      0.76598     0.82912

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

             1           2           3           4           5

    1    6.4824137
    2    0.3167840   4.7801280
    3   -0.0243801   0.3362838   4.7592805
    4    0.0001120  -0.0224582   0.4385541   7.8623135
    5   -0.0196672   0.3502216  -0.0191489  -0.0002055   4.7186769
    6   -0.0007702  -0.0229940  -0.0025033   0.0000203   0.3828171
    7   -0.0022561  -0.0228331   0.0010797  -0.0000054   0.3817529
    8    0.0003875  -0.0210671  -0.0011929  -0.0000483   0.3805309
    9   -0.0000007  -0.0002713  -0.0000457  -0.0000339  -0.0232251
   10    0.0000000   0.0000004  -0.0000002  -0.0000001   0.0005923
   11   -0.0000000   0.0000002   0.0000000  -0.0000001  -0.0000187
   12    0.0000000  -0.0000006   0.0000000   0.0000003   0.0008347
   13   -0.0000004  -0.0004258   0.0000047  -0.0000012  -0.0196044
   14    0.0000000  -0.0000224   0.0000008   0.0000000  -0.0009104
   15    0.0000014  -0.0000701   0.0000001   0.0000000   0.0001213
   16   -0.0000000   0.0000004  -0.0000000   0.0000000  -0.0000005
   17   -0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000
   18    0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000002
   19   -0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000
   20   -0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000043
   21    0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000001
   22   -0.0000003   0.0000238  -0.0000075  -0.0000121  -0.0014853
   23    0.3337392  -0.0298148   0.0017191  -0.0000075  -0.0046302
   24   -0.0183504   0.3788703  -0.0233820  -0.0004219  -0.0223939
   25    0.3320990  -0.0298539   0.0001976  -0.0000013   0.0017005
   26   -0.0069230  -0.0224951   0.2802872  -0.0185997   0.0000043
   27    0.0121612  -0.0092347  -0.0456652   0.0015628   0.0000417

             6           7           8           9          10

    6    0.6205599
    7   -0.0227060   0.6290731
    8   -0.0208013  -0.0223058   4.8383280
    9   -0.0036164   0.0010057   0.5744126   4.7521357
   10    0.0000100  -0.0000109  -0.0485122   0.4031050   6.3003199
   11   -0.0000009   0.0000005   0.0019138  -0.0264106   0.3542287
   12   -0.0000210   0.0000147  -0.0490116  -0.0612090   0.4012468
   13    0.0010153  -0.0025017   0.4444122  -0.0543953  -0.0503844
   14    0.0000015   0.0000415  -0.0187916   0.0009200   0.0008104
   15   -0.0000074   0.0000122  -0.0019274  -0.0000000  -0.0000137
   16    0.0000001  -0.0000022   0.0006999  -0.0000116   0.0000284
   17   -0.0000000   0.0000004  -0.0000134   0.0000002   0.0000003
   18    0.0000000  -0.0000001   0.0000406  -0.0000125   0.0005016
   19   -0.0000000  -0.0000000   0.0000005   0.0000003  -0.0000082
   20    0.0000001  -0.0000004   0.0010448   0.0011378  -0.0192642
   21   -0.0000000   0.0000000  -0.0000247  -0.0000015  -0.0014775
   22    0.0003113   0.0000039  -0.0205103   0.3931181  -0.0196137
   23    0.0000218   0.0006468   0.0000222  -0.0000002   0.0000000
   24    0.0017762  -0.0018264  -0.0019120   0.0000076  -0.0000005
   25    0.0000052   0.0000588  -0.0000255   0.0000000  -0.0000000
   26    0.0001192  -0.0000088   0.0000061   0.0000001   0.0000000
   27    0.0001228  -0.0000209   0.0000016   0.0000001   0.0000000

            11          12          13          14          15

   11    0.4803907
   12   -0.0262069   4.7337316
   13    0.0020933   0.5048120   4.8035128
   14   -0.0000287  -0.0296590   0.4855654   4.7659747
   15    0.0000007   0.0014152  -0.0252457   0.3930019   0.6058978
   16   -0.0000004  -0.0127277  -0.0319657   0.5324874  -0.0257271
   17   -0.0000000   0.0000566   0.0014720  -0.0265746  -0.0040435
   18   -0.0000111  -0.0332773  -0.0114357  -0.0303450   0.0014207
   19   -0.0000001   0.0015233   0.0000439   0.0013797  -0.0000321
   20   -0.0010585   0.4861397  -0.0263307  -0.0089202   0.0000071
   21    0.0005037  -0.0250874   0.0012228   0.0000115   0.0000021
   22   -0.0016959   0.0017269   0.0016131  -0.0000145  -0.0000003
   23   -0.0000000   0.0000000   0.0000002  -0.0000001  -0.0000001
   24    0.0000000  -0.0000066   0.0001840  -0.0000357  -0.0000549
   25    0.0000000  -0.0000000   0.0000001   0.0000001  -0.0000003
   26   -0.0000000   0.0000000  -0.0000000  -0.0000000  -0.0000000
   27    0.0000000   0.0000000  -0.0000000  -0.0000000  -0.0000000

            16          17          18          19          20

   16    4.7831582
   17    0.3956319   0.6047588
   18    0.4879085  -0.0259293   4.7674914
   19   -0.0254545  -0.0037001   0.3949296   0.6011925
   20   -0.0302088   0.0013756   0.5321426  -0.0266949   4.7793388
   21    0.0013594  -0.0000305  -0.0240662  -0.0039376   0.3939130
   22    0.0000002  -0.0000000   0.0000003  -0.0000000  -0.0000164
   23   -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
   24    0.0000005   0.0000000   0.0000000  -0.0000000   0.0000001
   25    0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000
   26    0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000
   27    0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000

            21          22          23          24          25

   21    0.5960291
   22   -0.0000004   0.5692447
   23    0.0000000  -0.0000000   0.5702207
   24   -0.0000000   0.0000009  -0.0000179   0.6256425
   25   -0.0000000   0.0000000  -0.0349140  -0.0047990   0.5753312
   26    0.0000000  -0.0000008   0.0001010   0.0003877   0.0001760
   27    0.0000000  -0.0000000  -0.0003490   0.0003345  -0.0010853

            26          27

   26    7.8193034
   27    0.2598808   0.5482247

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 N             7.405350   -0.405350         7.264840   -0.264840
    2 C             5.980772    0.019228         5.967245    0.032755
    3 C             5.701082    0.298918         5.787979    0.212021
    4 O             8.260768   -0.260768         8.204165   -0.204165
    5 C             6.106000   -0.106000         6.038159   -0.038159
    6 H             0.933361    0.066639         0.967065    0.032935
    7 H             0.939213    0.060787         0.971279    0.028721
    8 C             6.035657   -0.035657         6.052782   -0.052782
    9 C             5.956609    0.043391         5.966359    0.033641
   10 N             7.321558   -0.321558         7.146889   -0.146889
   11 H             0.783700    0.216300         0.851590    0.148410
   12 C             5.894295    0.105705         5.928283    0.071717
   13 C             6.023661   -0.023661         6.031416   -0.031416
   14 C             6.064893   -0.064893         6.032463   -0.032463
   15 H             0.944758    0.055242         0.974610    0.025390
   16 C             6.075176   -0.075176         6.049217   -0.049217
   17 H             0.943004    0.056996         0.973631    0.026369
   18 C             6.059358   -0.059358         6.028246   -0.028246
   19 H             0.939242    0.060758         0.970779    0.029221
   20 C             6.082601   -0.082601         6.059119   -0.059119
   21 H             0.938416    0.061584         0.969312    0.030688
   22 H             0.922686    0.077314         0.957802    0.042198
   23 H             0.836737    0.163263         0.892485    0.107515
   24 H             0.934003    0.065997         0.971935    0.028065
   25 H             0.838889    0.161111         0.894221    0.105779
   26 O             8.312238   -0.312238         8.219012   -0.219012
   27 H             0.765975    0.234025         0.829118    0.170882

          -------------------------------
          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  1.491  0.968        1  23  1.031  0.944        1  25  1.032  0.949
    2   3  1.567  0.908        2   5  1.559  0.966        2  24  1.094  0.960
    3   4  1.216  1.927        3  26  1.385  1.030        4  26  2.272  0.144
    5   6  1.089  0.973        5   7  1.090  0.969        5   8  1.517  1.000
    8   9  1.345  1.685        8  10  2.249  0.077        8  13  1.456  1.137
    9  10  1.399  1.104        9  12  2.267  0.060        9  22  1.082  0.970
   10  11  1.019  0.914       10  12  1.396  1.092       12  13  1.400  1.339
   12  16  2.749  0.086       12  20  1.403  1.305       13  14  1.405  1.308
   13  18  2.782  0.089       14  15  1.083  0.971       14  16  1.371  1.538
   14  20  2.828  0.109       16  17  1.082  0.972       16  18  1.410  1.329
   18  19  1.083  0.972       18  20  1.370  1.535       20  21  1.082  0.971
   26  27  0.991  0.883

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 N                 2.964       2.964      -0.000
    2 C                 3.936       3.936      -0.000
    3 C                 3.909       3.909       0.000
    4 O                 2.157       2.157       0.000
    5 C                 3.963       3.963      -0.000
    6 H                 0.996       0.996       0.000
    7 H                 0.996       0.996      -0.000
    8 C                 3.964       3.964      -0.000
    9 C                 3.929       3.929       0.000
   10 N                 3.305       3.305       0.000
   11 H                 0.953       0.953       0.000
   12 C                 3.940       3.940       0.000
   13 C                 3.977       3.977       0.000
   14 C                 3.980       3.980      -0.000
   15 H                 0.997       0.997       0.000
   16 C                 3.978       3.978      -0.000
   17 H                 0.997       0.997       0.000
   18 C                 3.979       3.979      -0.000
   19 H                 0.996       0.996       0.000
   20 C                 3.976       3.976      -0.000
   21 H                 0.996       0.996      -0.000
   22 H                 0.994       0.994      -0.000
   23 H                 0.973       0.973      -0.000
   24 H                 0.996       0.996       0.000
   25 H                 0.974       0.974       0.000
   26 O                 2.125       2.125      -0.000
   27 H                 0.945       0.945      -0.000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 6.317789    0.497269   -2.037318        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
    -1.207507    0.954752   -2.231578    2.711008
 ...... END OF PROPERTY EVALUATION ......
 CPU     0: STEP CPU TIME=     0.03 TOTAL CPU TIME=        3.5 (    0.1 MIN)
 TOTAL WALL CLOCK TIME=        5.2 SECONDS, CPU UTILIZATION IS  67.18%

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 6.317789    0.497269   -2.037318        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
    -1.207507    0.954752   -2.231578    2.711008

     ------------------------------------------
     TIME-DEPENDENT HARTREE-FOCK NLO PROPERTIES
     ------------------------------------------

 ......................................................................
 ALPHA AT    0.00000 A.U.
 ......................................................................

      ALPHA XX =       95.1154      UA CONV. TO 4.11E-06 IN  16 ITER.
      ALPHA YX =       -2.2776
      ALPHA ZX =       -3.7757
      ALPHA YY =       49.9963      UA CONV. TO 4.78E-06 IN  16 ITER.
      ALPHA XY =       -2.2776
      ALPHA ZY =       30.4190
      ALPHA ZZ =       77.2608      UA CONV. TO 2.93E-06 IN  16 ITER.
      ALPHA XZ =       -3.7757
      ALPHA YZ =       30.4190

  ISOTROPIC AVERAGE ALPHA =       74.1242 A.U.

 ....DONE WITH POLARIZABILITY....
 CPU     0: STEP CPU TIME=    26.21 TOTAL CPU TIME=       29.7 (    0.5 MIN)
 TOTAL WALL CLOCK TIME=       44.8 SECONDS, CPU UTILIZATION IS  66.35%

 AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE   7

               580000  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 14 21:05:09 2017
 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 29.564 + 0.200 = 29.764
 1: 30.652 + 0.144 = 30.796
 2: 29.852 + 0.144 = 29.996
 3: 30.640 + 0.124 = 30.764
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node firzens were:
-rw-rw-r-- 1 sagar sagar    1893 Aug 14 21:04 /scr/sagar/Trp_polar_tdhf.F05
-rw-rw-r-- 1 sagar sagar 2028640 Aug 14 21:05 /scr/sagar/Trp_polar_tdhf.F10
-rw-rw-r-- 1 sagar sagar 2097152 Aug 14 21:05 /scr/sagar/Trp_polar_tdhf.F20
Mon Aug 14 21:05:12 IST 2017
0.112u 0.004s 0:48.01 0.2%	0+0k 0+16io 0pf+0w