1         ******************************************************
          *            GAMESS VERSION =  6 JUN 1999            *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
          * PC GAMESS version 7.0 (Dragon), build number 3910  *
          *   Compiled on    Tuesday,   09-05-2006, 15:14:54   *
          *      Intel specific optimization, bug fixes,       *
          *    code changes, and additional functionality -    *
          *  copyright (c) 1994, 2006 by  Alex A. Granovsky,   *
          *        Laboratory of Chemical Cybernetics,         *
          *      Moscow State University, Moscow, Russia.      *
          *   Some parts of this program include code due to   *
          * work of Jim Kress, Peter Burger, and Robert Ponec. *
          ******************************************************
          *                   PC GAMESS URLs:                  *
          * http://classic.chem.msu.su/gran/gamess/index.html  *
          * http://quantum-2.chem.msu.ru/gran/gamess/index.html*
          *          E-mail: gran_classic.chem.msu.su          *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************


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


 PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE

 EXECUTION OF GAMESS BEGUN 20:53:41 LT   7-AUG-2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $contrl icharg=1 scftyp=mcscf d5=.t. icut=10 inttyp=hondo nprint=-5 $end       
 INPUT CARD> $system mwords=30 timlim=100000 freshf=.f. memf=.t. $end                       
 INPUT CARD> $smp csmtx=.t. $end                                                            
 INPUT CARD> $p2p p2p=1 dlb=1 $end                                                          
 INPUT CARD> $guess guess=moread norb=540 kdiag=0 $end                                      
 INPUT CARD> $trans dirtrf=.t. mptran=2 mode=112 $end                                       
 INPUT CARD> $mcscf maxit=100 cistep=aldet $end                                             
 INPUT CARD> $det group=c1 ncore=88 nact=12 nels=12 nstate=3 wstate(1)=1,1 $end             
 INPUT CARD> $drt group=c1 fors=.t. nmcc=88 ndoc=6 nval=6 $end                              
 INPUT CARD> $gugem pack2=1 $end                                                            
 INPUT CARD> $gugdm2 wstate(1)=1.,1. $end                                                   
 INPUT CARD> $gugdia nstate=2 $end                                                          
 INPUT CARD> $DATA                                                                          
 INPUT CARD> ret_trans_gas cc-pVDZ                                                          
 INPUT CARD>C1                                                                              
 INPUT CARD>C5          6.0      6.3623688095     -2.3183238118      0.6696052299           
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      6665.0000000000  0.00069200                                         
 INPUT CARD>     2      1000.0000000000  0.00532900                                         
 INPUT CARD>     3       228.0000000000  0.02707700                                         
 INPUT CARD>     4        64.7100000000  0.10171800                                         
 INPUT CARD>     5        21.0600000000  0.27474000                                         
 INPUT CARD>     6         7.4950000000  0.44856400                                         
 INPUT CARD>     7         2.7970000000  0.28507400                                         
 INPUT CARD>     8         0.5215000000  0.01520400                                         
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      6665.0000000000 -0.00014600                                         
 INPUT CARD>     2      1000.0000000000 -0.00115400                                         
 INPUT CARD>     3       228.0000000000 -0.00572500                                         
 INPUT CARD>     4        64.7100000000 -0.02331200                                         
 INPUT CARD>     5        21.0600000000 -0.06395500                                         
 INPUT CARD>     6         7.4950000000 -0.14998100                                         
 INPUT CARD>     7         2.7970000000 -0.12726200                                         
 INPUT CARD>     8         0.5215000000  0.54452900                                         
 INPUT CARD>   S      1                                                                     
 INPUT CARD>     1         0.1596000000  1.00000000                                         
 INPUT CARD>   P      3                                                                     
 INPUT CARD>     1         9.4390000000  0.03810900                                         
 INPUT CARD>     2         2.0020000000  0.20948000                                         
 INPUT CARD>     3         0.5456000000  0.50855700                                         
 INPUT CARD>   P      1                                                                     
 INPUT CARD>     1         0.1517000000  1.00000000                                         
 INPUT CARD>   D      1                                                                     
 INPUT CARD>     1         0.5500000000  1.00000000                                         
 INPUT CARD>                                                                                
 INPUT CARD>C6          6.0      6.3018810411     -2.8672623706     -0.5812893183           
 INPUT CARD>   S      8                                                                     
 INPUT CARD>     1      6665.0000000000  0.00069200                                         
 INPUT CARD>     2      1000.0000000000  0.00532900                                         
 INPUT CARD>     3       228.0000000000  0.02707700                                         
   30000000 WORDS OF MEMORY AVAILABLE


     RUN TITLE
     ---------
  ret_trans_gas cc-pVDZ                                                          

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     0
 *** WARNING! ATOM   1 SHELL    1 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   1 SHELL    2 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   1 SHELL    4 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   2 SHELL    7 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   2 SHELL    8 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   2 SHELL   10 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   3 SHELL   13 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   3 SHELL   14 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   3 SHELL   16 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   4 SHELL   19 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   4 SHELL   20 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   4 SHELL   22 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   5 SHELL   25 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   5 SHELL   26 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   5 SHELL   28 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   6 SHELL   31 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   6 SHELL   32 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   6 SHELL   34 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   7 SHELL   37 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   7 SHELL   38 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   7 SHELL   40 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   8 SHELL   43 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   8 SHELL   44 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   8 SHELL   46 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM   9 SHELL   49 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM   9 SHELL   50 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM   9 SHELL   52 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  10 SHELL   55 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  10 SHELL   56 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  10 SHELL   58 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  11 SHELL   61 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  11 SHELL   62 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  11 SHELL   64 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  12 SHELL   67 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  12 SHELL   68 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  12 SHELL   70 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  13 SHELL   73 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  13 SHELL   74 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  13 SHELL   76 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  14 SHELL   79 TYPE S HAS NORMALIZATION   0.99945345
 *** WARNING! ATOM  14 SHELL   80 TYPE S HAS NORMALIZATION   1.99339932
 *** WARNING! ATOM  14 SHELL   82 TYPE P HAS NORMALIZATION   1.47563007
 *** WARNING! ATOM  15 SHELL   85 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  16 SHELL   88 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  17 SHELL   91 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  18 SHELL   94 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  19 SHELL   97 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  20 SHELL  100 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  21 SHELL  103 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  22 SHELL  106 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  23 SHELL  109 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  24 SHELL  112 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  25 SHELL  115 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  26 SHELL  118 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  27 SHELL  121 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  28 SHELL  124 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  29 SHELL  127 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  29 SHELL  128 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  29 SHELL  130 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  30 SHELL  133 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  30 SHELL  134 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  30 SHELL  136 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  31 SHELL  139 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  31 SHELL  140 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  31 SHELL  142 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  32 SHELL  145 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  32 SHELL  146 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  32 SHELL  148 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  33 SHELL  151 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  33 SHELL  152 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  33 SHELL  154 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  34 SHELL  157 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  34 SHELL  158 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  34 SHELL  160 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  35 SHELL  163 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  35 SHELL  164 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  35 SHELL  166 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  36 SHELL  169 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  36 SHELL  170 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  36 SHELL  172 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  37 SHELL  175 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  38 SHELL  178 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  39 SHELL  181 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  40 SHELL  184 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  41 SHELL  187 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  42 SHELL  190 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  43 SHELL  193 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  44 SHELL  196 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  45 SHELL  199 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  46 SHELL  202 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  47 SHELL  205 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  48 SHELL  208 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  49 SHELL  211 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  50 SHELL  214 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  51 SHELL  217 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  52 SHELL  220 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  52 SHELL  221 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  52 SHELL  223 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  53 SHELL  226 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  54 SHELL  229 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  55 SHELL  232 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  55 SHELL  233 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  55 SHELL  235 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  56 SHELL  238 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  57 SHELL  241 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  58 SHELL  244 TYPE S HAS NORMALIZATION   0.99939879
 *** WARNING! ATOM  58 SHELL  245 TYPE S HAS NORMALIZATION   2.00869625
 *** WARNING! ATOM  58 SHELL  247 TYPE P HAS NORMALIZATION   1.49516523
 *** WARNING! ATOM  59 SHELL  250 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  60 SHELL  253 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  61 SHELL  256 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  62 SHELL  259 TYPE S HAS NORMALIZATION   1.70173870
 *** WARNING! ATOM  63 SHELL  262 TYPE S HAS NORMALIZATION   1.70173870

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C5          6.0    12.0231336828       -4.3809967551        1.2653704045
 C6          6.0    11.9088283749       -5.4183402153       -1.0984775312
 C7          6.0    10.2533407613       -4.4741702101       -3.0677176453
 C8          6.0     7.8387899092       -3.5854652486       -2.8663803952
 C9          6.0     6.3497390363       -2.6942186614       -4.9472202430
 C10         6.0     3.8791731185       -1.9730483920       -4.4437204445
 C11         6.0     2.1134535147       -1.0330076024       -6.1925576013
 C12         6.0    -0.3313171009       -0.3657909282       -5.5507722519
 C13         6.0    -2.1589479395        0.5946053141       -7.2406665311
 C14         6.0    -4.5598080170        1.1534332590       -6.2738214834
 C15         6.0    -6.5752190044        2.1120193669       -7.6577186612
 C19         6.0     7.4880607019       -2.5704987171       -7.5345531561
 C20         6.0    -1.5001938790        0.9680011345       -9.9721589962
 NZ          7.0    -8.8334788627        2.6151399441       -6.7124555855
 H53         1.0    11.0308837413       -4.6152638240       -4.9799566627
 H55         1.0     6.8995101960       -3.6075254166       -1.0299827366
 H57         1.0     3.2380717001       -2.1515262503       -2.4855645720
 H59         1.0     2.7043038002       -0.8173446763       -8.1589388616
 H61         1.0    -0.9091334871       -0.5996749676       -3.5795758240
 H63         1.0    -4.8730697448        0.8020978997       -4.2602814836
 H65         1.0    -6.3803972764        2.5129697220       -9.6744180483
 H38         1.0    -9.1257942696        2.2824215484       -4.8432627580
 H85         1.0     6.1742874468       -1.8675473288       -8.9700424401
 H87         1.0     8.1257519969       -4.4564222961       -8.1388405696
 H89         1.0     9.1596656467       -1.3340002430       -7.5396488483
 H91         1.0    -3.0082914558        1.8585535964      -11.0733259603
 H93         1.0    -1.0696445307       -0.8597088304      -10.8667480680
 H95         1.0     0.1898989946        2.1626046156      -10.1588618186
 C1          6.0    13.6557605745       -7.5869782706       -1.9451233920
 C4          6.0    13.8107888495       -5.3514713466        3.2508293277
 C18         6.0    10.4601459502       -2.1839878907        2.1376938488
 C32         6.0   -10.9562738977        3.6435086787       -8.1439497008
 C2          6.0    14.8216928216       -8.9027679065        0.3631991628
 C3          6.0    15.8994947241       -7.0554049058        2.2665552015
 C16         6.0    15.7494271745       -6.5443545048       -3.6657381127
 C17         6.0    12.1395591708       -9.5873512569       -3.4017731954
 H41         1.0    13.3495567265      -10.0539877564        1.2921757526
 H43         1.0    16.2807745981      -10.2336201537       -0.2962055620
 H45         1.0    16.8010745486       -8.0625508928        3.8457911403
 H47         1.0    17.3896836888       -5.8987279115        1.3834906180
 H49         1.0    12.6531932594       -6.3764413798        4.6640497902
 H51         1.0    14.6014400188       -3.7281694399        4.2896942304
 H67         1.0    16.9578830454       -5.1770484308       -2.6720604159
 H69         1.0    14.9754329688       -5.5833294552       -5.3419381405
 H71         1.0    16.9525802326       -8.0978730389       -4.3526799571
 H73         1.0    10.5432132973      -10.2918519013       -2.2689163675
 H75         1.0    13.3633054434      -11.2081741638       -3.8551151429
 H77         1.0    11.3814123802       -8.8693462904       -5.2006389937
 H79         1.0    11.5782854342       -0.9808018295        3.4126429840
 H81         1.0     8.8213433064       -2.8399879901        3.2512730675
 H83         1.0     9.7464691024       -1.0092147937        0.5867212142
 C30         6.0   -13.2588808347        3.9688809761       -6.4653321261
 H10         1.0   -10.3956316622        5.4773681761       -8.9610841105
 H10         1.0   -11.3904847052        2.3582767473       -9.7264689750
 C31         6.0   -15.5008343410        5.0934032398       -7.8794273920
 H11         1.0   -13.7936775755        2.1167322479       -5.6635483769
 H11         1.0   -12.7627776984        5.2014242195       -4.8540227205
 C32         6.0   -17.8109778029        5.4317557594       -6.2046332370
 H11         1.0   -14.9444505106        6.9325097783       -8.6924312570
 H11         1.0   -15.9769482716        3.8672438498       -9.4988965853
 H12         1.0   -19.3959420074        6.2476860505       -7.2705156324
 H12         1.0   -17.4085743339        6.7028676996       -4.6062278127
 H12         1.0   -18.4516497764        3.6139633972       -5.4191554394

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

                    C5             C6             C7             C8        

  1  C5              0.0000000      1.3673805 *    2.4773466 *    3.1401651    
  2  C6              1.3673805 *    0.0000000      1.4501777 *    2.5406088 *  
  3  C7              2.4773466 *    1.4501777 *    0.0000000      1.3656863 *  
  4  C8              3.1401651      2.5406088 *    1.3656863 *    0.0000000    
  5  C9              4.5407266      3.8574493      2.4786102 *    1.4338152 *  
  6  C10             5.4151157      4.9510195      3.6958781      2.4114727 *  
  7  C11             6.7980533      6.2865313      4.9602849      3.7552191    
  8  C12             7.7631246      7.3928229      6.1502901      4.8593028    
  9  C13             9.1387045      8.7239541      7.4305776      6.1839548    
 10  C14            10.0747244      9.7745839      8.5553151      7.2517181    
 11  C15            11.4439336     11.1176345      9.8666574      8.5847802    
 12  C19             5.3256227      4.3981111      2.9569295 *    2.5348090 *  
 13  C20             9.7255556      9.1553698      7.7670912      6.6609683    
 14  NZ             12.3830860     12.1399404     10.9457742      9.6305076    
 15  H53             3.3486323      2.1483292 *    1.0949160 *    2.0979160 *  
 16  H55             2.9990124 *    2.8189312 *    2.1267143 *    1.0915798 *  
 17  H57             5.1907235      4.9578601      3.9226128      2.5580567 *  
 18  H59             7.2626143      6.6039656      5.1924361      4.1679760    
 19  H61             7.5769503      7.3644199      6.2585036      4.9059542    
 20  H63             9.7987708      9.6176849      8.5009901      7.1543716    
 21  H65            11.9023210     11.4838560     10.1672269      8.9449047    
 22  H38            12.1710042     12.0180394     10.9009867      9.5565554    
 23  H85             6.3785092      5.4854684      4.0394840      3.4690990    
 24  H87             5.3870779      4.2599151      2.9101495 *    2.8319513 *  
 25  H89             5.1581076      4.2902021      2.9489449 *    2.8326184 *  
 26  H91            10.8076490     10.2470805      8.8558417      7.7529519    
 27  H93             9.6276614      8.9279116      7.5228684      6.4982414    
 28  H95             9.3674425      8.8055888      7.4009930      6.3661172    
 29  C1              2.5516584 *    1.5402215 *    2.5115720 *    3.7678746    
 30  C4              1.5041652 *    2.5122489 *    3.8651365      4.6194417    
 31  C18             1.4996109 *    2.5396385 *    3.0113865      3.0799937    
 32  C32            13.8092062     13.5387565     12.3141785     11.0161082    
 33  C2              2.8542361 *    2.5247087 *    3.8252418      4.9490049    
 34  C3              2.5478115 *    2.8949838 *    4.3313827      5.3800041    
 35  C16             3.4652509      2.5161771 *    3.1239506      4.4893503    
 36  C17             3.7005313      2.5234077 *    2.8894257 *    3.9175524    
 37  H41             3.0830170      2.8634382 *    4.0897421      5.0063614    
 38  H43             3.9180287      3.4678062      4.6490112      5.8466511    
 39  H45             3.4717065      3.9377229      5.3847756      6.3813618    
 40  H47             2.9519042 *    3.1940007      4.5141645      5.6657108    
 41  H49             2.1120601 *    3.1162546      4.4007112      4.9549589    
 42  H51             2.1312368 *    3.3106045      4.5396498      5.2108029    
 43  H67             3.3671982      2.8015094 *    3.5734737      4.8996429    
 44  H69             3.8820914      2.7719112 *    2.8349516 *    4.1347515    
 45  H71             4.4171913      3.4784766      4.0874330      5.4387499    
 46  H73             3.7275854      2.7489700 *    3.1112531      3.8395991    
 47  H75             4.5713620      3.4795861      3.9472042      5.0091472    
 48  H77             4.1790386      2.8504603 *    2.6532565 *    3.5858675    
 49  H79             2.1410432 *    3.3531309      3.9583794      4.1056186    
 50  H81             2.1540816 *    3.1351595      3.5360292      3.3024574    
 51  H83             2.1826672 *    2.7474483 *    2.6783771 *    2.4933301 *  
 52  C30            14.6713329     14.4953678     13.3417062     12.0104854    
 53  H10            14.0443360     13.7792104     12.5242398     11.2476558    
 54  H10            14.1443433     13.7766700     12.5167645     11.2523776    
 55  C31            16.1460677     15.9436779     14.7598582     13.4414298    
 56  H11            14.5570702     14.3780098     13.2657615     11.9306042    
 57  H11            14.4302587     14.3520408     13.2458226     11.8986624    
 58  C32            17.0832094     16.9589898     15.8362301     14.4956398    
 59  H11            16.3480988     16.1491009     14.9362886     13.6323158    
 60  H11            16.4633455     16.1759164     14.9577293     13.6638703    
 61  H12            18.1237496     17.9778488     16.8316775     15.4988229    
 62  H12            16.9299769     16.8901084     15.8088082     14.4563851    
 63  H12            17.0434076     16.9172049     15.8304827     14.4876289    

                    C9             C10            C11            C12       

  1  C5              4.5407266      5.4151157      6.7980533      7.7631246    
  2  C6              3.8574493      4.9510195      6.2865313      7.3928229    
  3  C7              2.4786102 *    3.6958781      4.9602849      6.1502901    
  4  C8              1.4338152 *    2.4114727 *    3.7552191      4.8593028    
  5  C9              0.0000000      1.3877460 *    2.4964944 *    3.7576191    
  6  C10             1.3877460 *    0.0000000      1.4060463 *    2.4558083 *  
  7  C11             2.4964944 *    1.4060463 *    0.0000000      1.3833679 *  
  8  C12             3.7576191      2.4558083 *    1.3833679 *    0.0000000    
  9  C13             4.9774743      3.7744347      2.4821217 *    1.4118562 *  
 10  C14             6.1617348      4.8598113      3.7162995      2.4082494 *  
 11  C15             7.4368001      6.1782861      4.9508745      3.7255385    
 12  C19             1.4972420 *    2.5342156 *    3.0422507      4.4254784    
 13  C20             5.2992633      4.3685495      2.9628194 *    2.5209026 *  
 14  NZ              8.5627919      7.2520484      6.1122745      4.8071380    
 15  H53             2.6776893 *    4.0445144      5.1257454      6.4264750    
 16  H55             2.1482985 *    2.5624179 *    3.9665942      4.8277454    
 17  H57             2.1191377 *    1.0944173 *    2.1336836 *    2.6630229 *  
 18  H59             2.7561444 *    2.1507535 *    1.0925005 *    2.1313055 *  
 19  H61             4.0629234      2.6753969 *    2.1267056 *    1.0940269 *  
 20  H63             6.2309930      4.8597042      3.9569160      2.5738285 *  
 21  H65             7.6961655      6.5400686      5.2075668      4.1628154    
 22  H38             8.6025064      7.2440835      6.2418999      4.8746511    
 23  H85             2.1752511 *    2.6861295 *    2.6406555 *    3.9695198    
 24  H87             2.1460094 *    3.2558161      3.8032908      5.1565161    
 25  H89             2.1473494 *    3.2567735      3.7995648      5.1570166    
 26  H91             6.3903415      5.4500122      4.0444965      3.4543765    
 27  H93             5.1156276      4.3310371      2.9939557 *    2.8520975 *  
 28  H95             4.9836465      4.2127698      2.8811536 *    2.7950850 *  
 29  C1              4.9167838      6.1105850      7.3747657      8.5455915    
 30  C4              6.0320699      6.8845295      8.2770890      9.2010573    
 31  C18             4.3428590      4.9264302      6.2699157      7.0774173    
 32  C32             9.8983584      8.6197094      7.4178403      6.1641486    
 33  C2              6.2281406      7.3108135      8.6372754      9.7211567    
 34  C3              6.7406534      7.7655076      9.1331883     10.1693053    
 35  C16             5.4178003      6.7437413      7.8969761      9.1704805    
 36  C17             4.8333817      5.9704994      7.1289440      8.2859446    
 37  H41             6.3079551      7.2535948      8.5924003      9.5816657    
 38  H43             7.0422335      8.1849651      9.4681512     10.5960542    
 39  H45             7.7658714      8.7398165     10.1225001     11.1134071    
 40  H47             6.9446759      8.0584720      9.3835370     10.4869428    
 41  H49             6.3868167      7.0863291      8.4916762      9.3031109    
 42  H51             6.5771477      7.3766623      8.7449051      9.6293918    
 43  H67             5.8896623      7.1870190      8.3657561      9.6181022    
 44  H69             4.8182848      6.1931354      7.2336710      8.5583344    
 45  H71             6.3052796      7.6398927      8.7514007     10.0397857    
 46  H73             4.8059833      5.7566531      6.9437656      7.9825590    
 47  H75             5.8657632      7.0120033      8.1217386      9.2866493    
 48  H77             4.2173189      5.4073382      6.4439617      7.6615853    
 49  H79             5.2960256      5.8445544      7.1359635      7.8944961    
 50  H81             4.5319751      4.8612227      6.2039550      6.8460249    
 51  H83             3.5498889      4.1214545      5.4023299      6.2533571    
 52  C30            10.9885479      9.6581203      8.5557007      7.2315068    
 53  H10            10.0862541      8.8498521      7.6048302      6.4173114    
 54  H10            10.0833536      8.8521447      7.6014923      6.4194713    
 55  C31            12.3729342     11.0663035      9.9090694      8.6199009    
 56  H11            10.9657938      9.6209014      8.5856873      7.2443339    
 57  H11            10.9430754      9.5925099      8.5648620      7.2174143    
 58  C32            13.5054575     12.1641101     11.0846691      9.7514836    
 59  H11            12.5242182     11.2465955     10.0497841      8.8021582    
 60  H11            12.5477680     11.2744485     10.0711618      8.8277812    
 61  H12            14.4746709     13.1477091     12.0301973     10.7170546    
 62  H12            13.5212705     12.1649335     11.1437967      9.7932226    
 63  H12            13.5445062     12.1921316     11.1644607      9.8176603    

                    C13            C14            C15            C19       

  1  C5              9.1387045     10.0747244     11.4439336      5.3256227    
  2  C6              8.7239541      9.7745839     11.1176345      4.3981111    
  3  C7              7.4305776      8.5553151      9.8666574      2.9569295 *  
  4  C8              6.1839548      7.2517181      8.5847802      2.5348090 *  
  5  C9              4.9774743      6.1617348      7.4368001      1.4972420 *  
  6  C10             3.7744347      4.8598113      6.1782861      2.5342156 *  
  7  C11             2.4821217 *    3.7162995      4.9508745      3.0422507    
  8  C12             1.4118562 *    2.4082494 *    3.7255385      4.4254784    
  9  C13             0.0000000      1.4011917 *    2.4809288 *    5.3749674    
 10  C14             1.4011917 *    0.0000000      1.3896259 *    6.7063327    
 11  C15             2.4809288 *    1.3896259 *    0.0000000      7.8439168    
 12  C19             5.3749674      6.7063327      7.8439168      0.0000000    
 13  C20             1.4999569 *    2.5418870 *    3.0131193      5.2719341    
 14  NZ              3.7008725      2.4013950 *    1.3225610 *    9.0728724    
 15  H53             7.5992728      8.8234911     10.0738671      2.5520734 *  
 16  H55             6.2228670      7.1287963      8.5032775      3.4994285    
 17  H57             4.0743230      4.9096863      6.2887473      3.4993876    
 18  H59             2.7234920 *    4.1059842      5.1562054      2.7162693 *  
 19  H61             2.1424770 *    2.5739876 *    3.9631476      5.0212999    
 20  H63             2.1359501 *    1.0942476 *    2.1269888 *    6.9982127    
 21  H65             2.7711868 *    2.1642600 *    1.0929519 *    7.8979558    
 22  H38             3.9998665      2.6015585 *    2.0119618 *    9.2691261    
 23  H85             4.6883954      6.0709509      7.1018083      1.0948689 *  
 24  H87             6.0819631      7.4060659      8.5244271      1.1009585 *  
 25  H89             6.0779393      7.4087386      8.5241173      1.1002838 *  
 26  H91             2.1823816 *    2.6951513 *    2.6168117 *    6.3128168    
 27  H93             2.1462740 *    3.2331369      3.7208495      4.9433382    
 28  H95             2.1489788 *    3.2907713      3.8168722      4.8080180    
 29  C1              9.8302575     10.9341307     12.2513029      5.1427566    
 30  C4             10.5896262     11.4785314     12.8568231      6.7775021    
 31  C18             8.4488870      9.2793458     10.6443506      5.3584271    
 32  C32             4.9501322      3.7647021      2.4693659 *   10.3044104    
 33  C2             11.0541192     12.0766063     13.4236790      6.6148063    
 34  C3             11.5333605     12.5103828     13.8766141      7.2350032    
 35  C16            10.3758524     11.5758424     12.8455916      5.2654981    
 36  C17             9.5083691     10.6163294     11.8945023      4.9627835    
 37  H41            10.9312657     11.8752368     13.2305851      6.8644486    
 38  H43            11.8976578     12.9591906     14.2878164      7.2639852    
 39  H45            12.4928242     13.4251364     14.8009251      8.3066856    
 40  H47            11.8172337     12.8552783     14.2016041      7.2682597    
 41  H49            10.7113278     11.5042629     12.8929536      7.2936235    
 42  H51            11.0056936     11.8631500     13.2325992      7.3277808    
 43  H67            10.8402237     12.0212802     13.3011435      5.7996347    
 44  H69             9.6907231     10.9461439     12.1712129      4.4256892    
 45  H71            11.2149397     12.4335293     13.6843489      6.0394245    
 46  H73             9.2352900     10.2493187     11.5445076      5.2031925    
 47  H75            10.4732709     11.5924544     12.8474832      5.8608907    
 48  H77             8.8083687      9.9807141     11.2139170      4.1085706    
 49  H79             9.2369324     10.0239723     11.3701484      6.2411107    
 50  H81             8.2396147      8.9449748     10.3234684      5.7528240    
 51  H83             7.5873609      8.4736738      9.8163506      4.5365373    
 52  C30             6.1529319      4.8395072      3.7246356     11.5251635    
 53  H10             5.1481133      4.0981227      2.7810712 *   10.4051589    
 54  H10             5.1444908      4.1000333      2.7763986 *   10.3899044    
 55  C31             7.4584550      6.2120854      4.9811411     12.8247024    
 56  H11             6.2651347      4.9234739      3.9629293     11.5741502    
 57  H11             6.2469829      4.8985573      3.9490600     11.5656949    
 58  C32             8.6865284      7.3687306      6.2473040     14.0590566    
 59  H11             7.5904335      6.4178576      5.1401554     12.9065605    
 60  H11             7.6088788      6.4402625      5.1540686     12.9178856    
 61  H12             9.5994588      8.3176107      7.1316251     14.9728147    
 62  H12             8.8041203      7.4587320      6.4322593     14.1441155    
 63  H12             8.8213476      7.4793533      6.4446014     14.1557739    

                    C20            NZ             H53            H55       

  1  C5              9.7255556     12.3830860      3.3486323      2.9990124 *  
  2  C6              9.1553698     12.1399404      2.1483292 *    2.8189312 *  
  3  C7              7.7670912     10.9457742      1.0949160 *    2.1267143 *  
  4  C8              6.6609683      9.6305076      2.0979160 *    1.0915798 *  
  5  C9              5.2992633      8.5627919      2.6776893 *    2.1482985 *  
  6  C10             4.3685495      7.2520484      4.0445144      2.5624179 *  
  7  C11             2.9628194 *    6.1122745      5.1257454      3.9665942    
  8  C12             2.5209026 *    4.8071380      6.4264750      4.8277454    
  9  C13             1.4999569 *    3.7008725      7.5992728      6.2228670    
 10  C14             2.5418870 *    2.4013950 *    8.8234911      7.1287963    
 11  C15             3.0131193      1.3225610 *   10.0738671      8.5032775    
 12  C19             5.2719341      9.0728724      2.5520734 *    3.4994285    
 13  C20             0.0000000      4.3352441      7.7253143      6.9290500    
 14  NZ              4.3352441      0.0000000     11.2239629      9.4445762    
 15  H53             7.7253143     11.2239629      0.0000000      3.0713293    
 16  H55             6.9290500      9.4445762      3.0713293      0.0000000    
 17  H57             4.9706537      7.2230281      4.5219091      2.2228458 *  
 18  H59             2.6006802 *    6.4158174      5.1267977      4.6195349    
 19  H61             3.4970602      4.8194430      6.7072049      4.6290914    
 20  H63             3.5113357      2.6450987 *    8.8990163      6.8685749    
 21  H65             2.7133928 *    2.0358728 *   10.2611602      8.9888924    
 22  H38             4.9126081      1.0165207 *   11.2739399      9.2574711    
 23  H85             4.3618536      8.3741231      3.6300656      4.3184891    
 24  H87             5.9268858      9.7526244      2.2726033 *    3.8437417    
 25  H89             5.9128051      9.7580228      2.4145896 *    3.8398354    
 26  H91             1.0947718 *    3.8714089      8.7935487      8.0063538    
 27  H93             1.1006615 *    5.0093229      7.3929924      6.8552431    
 28  H95             1.0996641 *    5.1170059      7.2997217      6.7280411    
 29  C1             10.1420506     13.3093766      2.6422471 *    4.1774998    
 30  C4             11.2156786     13.7534867      4.6137371      4.3998939    
 31  C18             9.1600154     11.5161509      3.9916171      2.6320258 *  
 32  C32             5.2896061      1.4600859 *   12.5410908     10.8708908    
 33  C2             11.4802891     14.4174751      4.1432328      5.0961040    
 34  C3             12.0311952     14.8345482      4.7968566      5.3902036    
 35  C16            10.5006136     13.9756713      2.7857658 *    5.1276484    
 36  C17             9.7665578     12.9592228      2.8221315 *    4.3906350    
 37  H41            11.4586680     14.1664218      4.5612380      4.9796787    
 38  H43            12.2429160     15.3094612      4.7645001      6.0901768    
 39  H45            13.0420781     15.7212851      5.8705941      6.2983520    
 40  H47            12.2162057     15.2057639      4.8086776      5.8237922    
 41  H49            11.4536967     13.7173368      5.2583418      4.5272891    
 42  H51            11.6505206     14.1051329      5.2775247      4.9537673    
 43  H67            10.9956064     14.4169225      3.3789245      5.4567050    
 44  H69             9.6971663     13.3448966      2.1578269 *    4.9561423    
 45  H71            11.2787212     14.8288461      3.6504997      6.0859469    
 46  H73             9.6299776     12.5426359      3.3389036      4.0815915    
 47  H75            10.6705162     13.9199333      3.7482759      5.4874401    
 48  H77             8.9410065     12.3290445      2.2618096 *    4.2718923    
 49  H79             9.9563737     12.2065551      4.8483926      3.6863392    
 50  H81             9.1026804     11.1092827      4.6067855      2.5163314 *  
 51  H83             8.2301399     10.7362800      3.5750305      2.2118169 *  
 52  C30             6.6846175      2.4524307 *   13.6553012     11.7532839    
 53  H10             5.3046021      2.0960364 *   12.7091384     11.1574810    
 54  H10             5.2867716      2.0960052 *   12.6768318     11.1723289    
 55  C31             7.8027432      3.8143822     15.0289806     13.2230424    
 56  H11             6.9201626      2.6958030 *   13.6158644     11.6231838    
 57  H11             6.9191415      2.6765087 *   13.6207546     11.5795112    
 58  C32             9.1680784      4.9862622     16.1749621     14.1903774    
 59  H11             7.8125114      4.0957075     15.1704285     13.4598819    
 60  H11             7.8168992      4.1113079     15.1699229     13.5010429    
 61  H12             9.9765245      5.9180958     17.1394790     15.2226576    
 62  H12             9.3883632      5.1490327     16.1987245     14.1001332    
 63  H12             9.3931990      5.1626519     16.1995051     14.1409791    

                    H57            H59            H61            H63       

  1  C5              5.1907235      7.2626143      7.5769503      9.7987708    
  2  C6              4.9578601      6.6039656      7.3644199      9.6176849    
  3  C7              3.9226128      5.1924361      6.2585036      8.5009901    
  4  C8              2.5580567 *    4.1679760      4.9059542      7.1543716    
  5  C9              2.1191377 *    2.7561444 *    4.0629234      6.2309930    
  6  C10             1.0944173 *    2.1507535 *    2.6753969 *    4.8597042    
  7  C11             2.1336836 *    1.0925005 *    2.1267056 *    3.9569160    
  8  C12             2.6630229 *    2.1313055 *    1.0940269 *    2.5738285 *  
  9  C13             4.0743230      2.7234920 *    2.1424770 *    2.1359501 *  
 10  C14             4.9096863      4.1059842      2.5739876 *    1.0942476 *  
 11  C15             6.2887473      5.1562054      3.9631476      2.1269888 *  
 12  C19             3.4993876      2.7162693 *    5.0212999      6.9982127    
 13  C20             4.9706537      2.6006802 *    3.4970602      3.5113357    
 14  NZ              7.2230281      6.4158174      4.8194430      2.6450987 *  
 15  H53             4.5219091      5.1267977      6.7072049      8.8990163    
 16  H55             2.2228458 *    4.6195349      4.6290914      6.8685749    
 17  H57             0.0000000      3.0970265      2.4136756 *    4.6634939    
 18  H59             3.0970265      0.0000000      3.0890028      4.5900968    
 19  H61             2.4136756 *    3.0890028      0.0000000      2.2538925 *  
 20  H63             4.6634939      4.5900968      2.2538925 *    0.0000000    
 21  H65             6.8169878      5.1826817      4.6365829      3.1087528    
 22  H38             7.0617671      6.7051890      4.6560652      2.4027731 *  
 23  H85             3.7698247      1.9659203 *    4.7578739      6.5102343    
 24  H87             4.1384738      3.4553042      5.7310299      7.6988401    
 25  H89             4.1423930      3.4425878      5.7386370      7.7092032    
 26  H91             6.0067431      3.6772233      4.3187362      3.7794916    
 27  H93             5.0332921      2.4580674 *    3.8595948      4.1287034    
 28  H95             4.9296652      2.3188606 *    3.8205375      4.1760730    
 29  C1              6.2246285      7.5650852      8.5920850     10.8326875    
 30  C4              6.5866778      8.7609625      8.9477929     11.1425401    
 31  C18             4.5377968      6.8597671      6.7862260      8.9328866    
 32  C32             8.6481098      7.6045334      6.2564585      4.1045147    
 33  C2              7.2533003      8.9309071      9.6412802     11.8734530    
 34  C3              7.6124736      9.4915782     10.0178673     12.2495033    
 35  C16             7.0446942      7.9051844      9.3599217     11.5889965    
 36  C17             6.1568451      7.2666593      8.3850522     10.5584751    
 37  H41             7.0791644      8.9798207      9.4132324     11.6027285    
 38  H43             8.2018314      9.6827779     10.5714511     12.7989381    
 39  H45             8.5159948     10.5215223     10.9026190     13.1131248    
 40  H47             8.0127856      9.6498892     10.4176535     12.6603201    
 41  H49             6.6434701      9.0783283      8.9376941     11.0792203    
 42  H51             7.0505015      9.2414291      9.3514885     11.5074084    
 43  H67             7.4353036      8.4050503      9.7719742     12.0073471    
 44  H69             6.6453748      7.1238877      8.8589738     11.0483633    
 45  H71             7.9716808      8.7034309     10.2592373     12.4730683    
 46  H73             5.7890378      7.2152140      7.9695634     10.1058037    
 47  H75             7.2251378      8.1997983      9.4116028     11.5571169    
 48  H77             5.7681469      6.4567970      7.8858566     10.0212996    
 49  H79             5.4409770      7.7172075      7.5761480      9.6522219    
 50  H81             4.2518398      6.9340838      6.4019880      8.4870725    
 51  H83             3.8562120      5.9427212      6.0582734      8.2066026    
 52  C30             9.5464423      8.8643037      7.1334105      4.8848704    
 53  H10             8.9493597      7.7026680      6.6069794      4.5661094    
 54  H10             8.9611395      7.6904728      6.6177312      4.5760095    
 55  C31            11.0080234     10.1298697      8.5951418      6.3603253    
 56  H11             9.4424870      8.9651305      7.0548137      4.8290045    
 57  H11             9.4024338      8.9551217      7.0160572      4.7905622    
 58  C32            12.0019468     11.3957230      9.5975514      7.3440137    
 59  H11            11.2460938     10.2039780      8.8526976      6.6655039    
 60  H11            11.2831388     10.2164111      8.8868819      6.6964308    
 61  H12            13.0240089     12.2869991     10.6135528      8.3608290    
 62  H12            11.9409113     11.5173968      9.5635183      7.3339774    
 63  H12            11.9773147     11.5297179      9.5966360      7.3635050    

                    H65            H38            H85            H87       

  1  C5             11.9023210     12.1710042      6.3785092      5.3870779    
  2  C6             11.4838560     12.0180394      5.4854684      4.2599151    
  3  C7             10.1672269     10.9009867      4.0394840      2.9101495 *  
  4  C8              8.9449047      9.5565554      3.4690990      2.8319513 *  
  5  C9              7.6961655      8.6025064      2.1752511 *    2.1460094 *  
  6  C10             6.5400686      7.2440835      2.6861295 *    3.2558161    
  7  C11             5.2075668      6.2418999      2.6406555 *    3.8032908    
  8  C12             4.1628154      4.8746511      3.9695198      5.1565161    
  9  C13             2.7711868 *    3.9998665      4.6883954      6.0819631    
 10  C14             2.1642600 *    2.6015585 *    6.0709509      7.4060659    
 11  C15             1.0929519 *    2.0119618 *    7.1018083      8.5244271    
 12  C19             7.8979558      9.2691261      1.0948689 *    1.1009585 *  
 13  C20             2.7133928 *    4.9126081      4.3618536      5.9268858    
 14  NZ              2.0358728 *    1.0165207 *    8.3741231      9.7526244    
 15  H53            10.2611602     11.2739399      3.6300656      2.2726033 *  
 16  H55             8.9888924      9.2574711      4.3184891      3.8437417    
 17  H57             6.8169878      7.0617671      3.7698247      4.1384738    
 18  H59             5.1826817      6.7051890      1.9659203 *    3.4553042    
 19  H61             4.6365829      4.6560652      4.7578739      5.7310299    
 20  H63             3.1087528      2.4027731 *    6.5102343      7.6988401    
 21  H65             0.0000000      2.9430258 *    7.0463122      8.5549942    
 22  H38             2.9430258 *    0.0000000      8.6685800      9.9548452    
 23  H85             7.0463122      8.6685800      0.0000000      1.7710752 *  
 24  H87             8.5549942      9.9548452      1.7710752 *    0.0000000    
 25  H89             8.5466627      9.9663486      1.7743765 *    1.7691882 *  
 26  H91             1.9626913 *    4.6259049      5.3608394      6.9493093    
 27  H93             3.3884169      5.5766572      3.9982758      5.4207267    
 28  H95             3.4912160      5.6760789      3.8694518      5.5719567    
 29  C1             12.5583313     13.2273515      6.2171868      4.6957887    
 30  C4             13.3515882     13.4901542      7.8454625      6.7528768    
 31  C18            11.1654054     11.2540914      6.3025549      5.7048280    
 32  C32             2.6224510 *    2.1231649 *    9.5326886     10.9698408    
 33  C2             13.8053556     14.2553893      7.6936867      6.1913804    
 34  C3             14.3028126     14.6268421      8.3293684      7.0095124    
 35  C16            13.0468593     13.9814516      6.2990204      4.8061569    
 36  C17            12.1682307     12.9100233      5.9443699      4.2623211    
 37  H41            13.6714833     13.9503409      7.9167360      6.4282501    
 38  H43            14.6263207     15.1793714      8.3228614      6.7225786    
 39  H45            15.2639738     15.4708174      9.4001940      8.0583945    
 40  H47            14.5696898     15.0492487      8.3541515      7.0715084    
 41  H49            13.4591202     13.3839921      8.3367642      7.2576076    
 42  H51            13.7401333     13.8247975      8.3720362      7.4261004    
 43  H67            13.5209159     14.4021403      6.8364972      5.5098388    
 44  H69            12.3014298     13.4184563      5.4077239      3.9603787    
 45  H71            13.8533179     14.8553995      7.0264814      5.4355564    
 46  H73            11.8942932     12.4284515      6.1476075      4.5629800    
 47  H75            13.0905646     13.8875733      6.7992949      5.0582376    
 48  H77            11.4117623     12.3541659      5.0299054      3.2922418    
 49  H79            11.9034525     11.9207970      7.1648413      6.6397870    
 50  H81            10.9326094     10.7653479      6.6371802      6.0989003    
 51  H83            10.2852862     10.5369000      5.4180347      5.0381841    
 52  C30             4.0898057      2.5133223 *   10.8188667     12.1950833    
 53  H10             2.6679462 *    2.8387104 *    9.5912567     11.1303215    
 54  H10             2.6526308 *    2.8487376 *    9.5684699     10.9712646    
 55  C31             5.1049288      4.0217836     12.0607747     13.4860492    
 56  H11             4.4652277      2.5095199 *   10.9160303     12.1802168    
 57  H11             4.4651642      2.4678243 *   10.9159969     12.3014613    
 58  C32             6.5073073      4.9416216     13.3476532     14.7243622    
 59  H11             5.1261857      4.4367711     12.1078619     13.6179473    
 60  H11             5.1294354      4.4628470     12.1116264     13.5129255    
 61  H12             7.2775101      5.9656565     14.2247534     15.6333645    
 62  H12             6.7945717      4.9697879     13.4773692     14.8642388    
 63  H12             6.7981172      4.9943859     13.4820047     14.7685596    

                    H89            H91            H93            H95       

  1  C5              5.1581076     10.8076490      9.6276614      9.3674425    
  2  C6              4.2902021     10.2470805      8.9279116      8.8055888    
  3  C7              2.9489449 *    8.8558417      7.5228684      7.4009930    
  4  C8              2.8326184 *    7.7529519      6.4982414      6.3661172    
  5  C9              2.1473494 *    6.3903415      5.1156276      4.9836465    
  6  C10             3.2567735      5.4500122      4.3310371      4.2127698    
  7  C11             3.7995648      4.0444965      2.9939557 *    2.8811536 *  
  8  C12             5.1570166      3.4543765      2.8520975 *    2.7950850 *  
  9  C13             6.0779393      2.1823816 *    2.1462740 *    2.1489788 *  
 10  C14             7.4087386      2.6951513 *    3.2331369      3.2907713    
 11  C15             8.5241173      2.6168117 *    3.7208495      3.8168722    
 12  C19             1.1002838 *    6.3128168      4.9433382      4.8080180    
 13  C20             5.9128051      1.0947718 *    1.1006615 *    1.0996641 *  
 14  NZ              9.7580228      3.8714089      5.0093229      5.1170059    
 15  H53             2.4145896 *    8.7935487      7.3929924      7.2997217    
 16  H55             3.8398354      8.0063538      6.8552431      6.7280411    
 17  H57             4.1423930      6.0067431      5.0332921      4.9296652    
 18  H59             3.4425878      3.6772233      2.4580674 *    2.3188606 *  
 19  H61             5.7386370      4.3187362      3.8595948      3.8205375    
 20  H63             7.7092032      3.7794916      4.1287034      4.1760730    
 21  H65             8.5466627      1.9626913 *    3.3884169      3.4912160    
 22  H38             9.9663486      4.6259049      5.5766572      5.6760789    
 23  H85             1.7743765 *    5.3608394      3.9982758      3.8694518    
 24  H87             1.7691882 *    6.9493093      5.4207267      5.5719567    
 25  H89             0.0000000      6.9145964      5.6977753      5.2796732    
 26  H91             6.9145964      0.0000000      1.7701732 *    1.7675719 *  
 27  H93             5.6977753      1.7701732 *    0.0000000      1.7726989 *  
 28  H95             5.2796732      1.7675719 *    1.7726989 *    0.0000000    
 29  C1              5.0372927     11.2284477      9.7817537      9.8126257    
 30  C4              6.5713383     12.2975071     11.1115784     10.8682469    
 31  C18             5.1866036     10.2101317      9.2235654      8.7845993    
 32  C32            10.9705961      4.5809067      5.9267389      6.0449119    
 33  C2              6.5198374     12.5729272     11.1421297     11.1911371    
 34  C3              6.9867712     13.1222671     11.8188157     11.6677774    
 35  C16             4.8953882     11.5614419     10.1382809     10.0414184    
 36  C17             5.1338262     10.8361087      9.2625771      9.5620746    
 37  H41             6.9319088     12.5493520     11.1037422     11.2697111    
 38  H43             7.1464579     13.3289136     11.8403764     11.9488018    
 39  H45             8.0826133     14.1342773     12.8286181     12.7070352    
 40  H47             6.8628465     13.2972575     12.0230056     11.7620709    
 41  H49             7.2278950     12.5311390     11.3490484     11.2001677    
 42  H51             7.0059213     12.7149798     11.6362299     11.2399354    
 43  H67             5.2725451     12.0523425     10.7252634     10.4649801    
 44  H69             3.9850202     10.7364935      9.3213431      9.1932918    
 45  H71             5.7150228     12.3280573     10.8400599     10.8446047    
 46  H73             5.5484918     10.6992425      9.1311294      9.5333575    
 47  H75             6.0043709     11.7242456     10.1038740     10.4778911    
 48  H77             4.3375935      9.9934653      8.3885511      8.7199979    
 49  H79             5.9382829     10.9818427     10.0944746      9.5216928    
 50  H81             5.7684315     10.1404872      9.1819750      8.8446952    
 51  H83             4.3149112      9.2698913      8.3367274      7.7926812    
 52  C30            12.2040015      6.0511985      7.3184510      7.4419421    
 53  H10            10.9837730      4.4942753      6.0512555      5.9039627    
 54  H10            11.1092414      4.5003378      5.7526072      6.1332200    
 55  C31            13.4869335      7.0348511      8.4108037      8.5324726    
 56  H11            12.3229381      6.3865557      7.4430526      7.7727899    
 57  H11            12.1885257      6.3722372      7.6615576      7.5793918    
 58  C32            14.7314177      8.4600774      9.7803363      9.9050170    
 59  H11            13.4984031      6.9780319      8.4991297      8.4328832    
 60  H11            13.6230098      6.9943486      8.3072874      8.6096390    
 61  H12            15.6351696      9.2003966     10.5742953     10.6971790    
 62  H12            14.7702801      8.7379789     10.0870027     10.0564842    
 63  H12            14.8863832      8.7522210      9.9257645     10.2074794    

                    C1             C4             C18            C32       

  1  C5              2.5516584 *    1.5041652 *    1.4996109 *   13.8092062    
  2  C6              1.5402215 *    2.5122489 *    2.5396385 *   13.5387565    
  3  C7              2.5115720 *    3.8651365      3.0113865     12.3141785    
  4  C8              3.7678746      4.6194417      3.0799937     11.0161082    
  5  C9              4.9167838      6.0320699      4.3428590      9.8983584    
  6  C10             6.1105850      6.8845295      4.9264302      8.6197094    
  7  C11             7.3747657      8.2770890      6.2699157      7.4178403    
  8  C12             8.5455915      9.2010573      7.0774173      6.1641486    
  9  C13             9.8302575     10.5896262      8.4488870      4.9501322    
 10  C14            10.9341307     11.4785314      9.2793458      3.7647021    
 11  C15            12.2513029     12.8568231     10.6443506      2.4693659 *  
 12  C19             5.1427566      6.7775021      5.3584271     10.3044104    
 13  C20            10.1420506     11.2156786      9.1600154      5.2896061    
 14  NZ             13.3093766     13.7534867     11.5161509      1.4600859 *  
 15  H53             2.6422471 *    4.6137371      3.9916171     12.5410908    
 16  H55             4.1774998      4.3998939      2.6320258 *   10.8708908    
 17  H57             6.2246285      6.5866778      4.5377968      8.6481098    
 18  H59             7.5650852      8.7609625      6.8597671      7.6045334    
 19  H61             8.5920850      8.9477929      6.7862260      6.2564585    
 20  H63            10.8326875     11.1425401      8.9328866      4.1045147    
 21  H65            12.5583313     13.3515882     11.1654054      2.6224510 *  
 22  H38            13.2273515     13.4901542     11.2540914      2.1231649 *  
 23  H85             6.2171868      7.8454625      6.3025549      9.5326886    
 24  H87             4.6957887      6.7528768      5.7048280     10.9698408    
 25  H89             5.0372927      6.5713383      5.1866036     10.9705961    
 26  H91            11.2284477     12.2975071     10.2101317      4.5809067    
 27  H93             9.7817537     11.1115784      9.2235654      5.9267389    
 28  H95             9.8126257     10.8682469      8.7845993      6.0449119    
 29  C1              0.0000000      2.9943882 *    3.9626033     14.6869475    
 30  C4              2.9943882 *    0.0000000      2.5100428 *   15.1917015    
 31  C18             3.9626033      2.5100428 *    0.0000000     12.9441444    
 32  C32            14.6869475     15.1917015     12.9441444      0.0000000    
 33  C2              1.5354398 *    2.4804837 *    4.3416382     15.8248260    
 34  C3              2.5408858 *    1.5185522 *    3.8645820     16.2594192    
 35  C16             1.5365306 *    3.8532024      4.7528577     15.3099804    
 36  C17             1.5357256 *    4.2661273      4.9730250     14.3069937    
 37  H41             2.1599251 *    2.7067155 *    4.4589423     15.5854628    
 38  H43             2.1569632 *    3.4505304      5.4121191     16.7007083    
 39  H45             3.4963306      2.1590004 *    4.6640446     17.1575562    
 40  H47             2.7937373 *    2.1557029 *    4.1797168     16.6107694    
 41  H49             3.5949683      1.1084695 *    2.8383144 *   15.1704254    
 42  H51             3.9122510      1.1023511 *    2.6013742 *   15.5377640    
 43  H67             2.1972146 *    3.5504303      4.5617637     15.7597475    
 44  H69             2.2006709 *    4.5903132      4.9609692     14.6405207    
 45  H71             2.1771231 *    4.5897373      5.7787196     16.1476069    
 46  H73             2.1888458 *    4.2844408      4.8834366     13.9097966    
 47  H75             2.1719911 *    4.8786485      5.9347655     15.2492001    
 48  H77             2.2083569 *    5.0119715      5.2757108     13.6380676    
 49  H79             4.6333429      2.5985247 *    1.1003055 *   13.6230560    
 50  H81             4.5184438      2.9559235 *    1.1044563 *   12.5565741    
 51  H83             4.2650429      3.4486510      1.0966798 *   12.1420065    
 52  C30            15.6833719     15.9986638     13.7429490      1.5176987 *  
 53  H10            14.9521401     15.4493059     13.1428146      1.1030609 *  
 54  H10            14.8431326     15.5451586     13.3751116      1.1030176 *  
 55  C31            17.1155513     17.4880814     15.2204076      2.5281825 *  
 56  H11            15.5316934     15.8510164     13.6728949      2.1517610 *  
 57  H11            15.6079849     15.7265092     13.4157923      2.1504514 *  
 58  C32            18.1607779     18.3741123     16.1103875      3.8866886    
 59  H11            17.3446977     17.7128317     15.3898324      2.7509030 *  
 60  H11            17.2803406     17.8266731     15.6169844      2.7544227 *  
 61  H12            19.1688773     19.4282736     17.1554132      4.6966568    
 62  H12            18.1491140     18.1908409     15.8852122      4.2170923    
 63  H12            18.0883884     18.3038165     16.1083340      4.2203681    

                    C2             C3             C16            C17       

  1  C5              2.8542361 *    2.5478115 *    3.4652509      3.7005313    
  2  C6              2.5247087 *    2.8949838 *    2.5161771 *    2.5234077 *  
  3  C7              3.8252418      4.3313827      3.1239506      2.8894257 *  
  4  C8              4.9490049      5.3800041      4.4893503      3.9175524    
  5  C9              6.2281406      6.7406534      5.4178003      4.8333817    
  6  C10             7.3108135      7.7655076      6.7437413      5.9704994    
  7  C11             8.6372754      9.1331883      7.8969761      7.1289440    
  8  C12             9.7211567     10.1693053      9.1704805      8.2859446    
  9  C13            11.0541192     11.5333605     10.3758524      9.5083691    
 10  C14            12.0766063     12.5103828     11.5758424     10.6163294    
 11  C15            13.4236790     13.8766141     12.8455916     11.8945023    
 12  C19             6.6148063      7.2350032      5.2654981      4.9627835    
 13  C20            11.4802891     12.0311952     10.5006136      9.7665578    
 14  NZ             14.4174751     14.8345482     13.9756713     12.9592228    
 15  H53             4.1432328      4.7968566      2.7857658 *    2.8221315 *  
 16  H55             5.0961040      5.3902036      5.1276484      4.3906350    
 17  H57             7.2533003      7.6124736      7.0446942      6.1568451    
 18  H59             8.9309071      9.4915782      7.9051844      7.2666593    
 19  H61             9.6412802     10.0178673      9.3599217      8.3850522    
 20  H63            11.8734530     12.2495033     11.5889965     10.5584751    
 21  H65            13.8053556     14.3028126     13.0468593     12.1682307    
 22  H38            14.2553893     14.6268421     13.9814516     12.9100233    
 23  H85             7.6936867      8.3293684      6.2990204      5.9443699    
 24  H87             6.1913804      7.0095124      4.8061569      4.2623211    
 25  H89             6.5198374      6.9867712      4.8953882      5.1338262    
 26  H91            12.5729272     13.1222671     11.5614419     10.8361087    
 27  H93            11.1421297     11.8188157     10.1382809      9.2625771    
 28  H95            11.1911371     11.6677774     10.0414184      9.5620746    
 29  C1              1.5354398 *    2.5408858 *    1.5365306 *    1.5357256 *  
 30  C4              2.4804837 *    1.5185522 *    3.8532024      4.2661273    
 31  C18             4.3416382      3.8645820      4.7528577      4.9730250    
 32  C32            15.8248260     16.2594192     15.3099804     14.3069937    
 33  C2              0.0000000      1.5150716 *    2.5187470 *    2.4728783 *  
 34  C3              1.5150716 *    0.0000000      3.1518624      3.8407412    
 35  C16             2.5187470 *    3.1518624      0.0000000      2.5023233 *  
 36  C17             2.4728783 *    3.8407412      2.5023233 *    0.0000000    
 37  H41             1.1043828 *    2.1458185 *    3.4562127      2.5769900 *  
 38  H43             1.1017696 *    2.1698958 *    2.6589122 *    2.7604535 *  
 39  H45             2.1659040 *    1.1000239 *    4.0933136      4.6308884    
 40  H47             2.1599138 *    1.1022100 *    2.8300836 *    4.2356829    
 41  H49             2.8781616 *    2.1655860 *    4.7034370      4.6020554    
 42  H51             3.4393405      2.1721120 *    4.5069525      5.2798404    
 43  H67             2.7829439 *    2.8515895 *    1.0995288 *    3.4780875    
 44  H69             3.4938084      4.1299587      1.1014367 *    2.7920613 *  
 45  H71             2.7713964 *    3.5894449      1.1015135 *    2.7131853 *  
 46  H73             2.7579718 *    4.0899220      3.4740602      1.1008929 *  
 47  H75             2.6583438 *    4.1381727      2.7740527 *    1.1011644 *  
 48  H77             3.4616825      4.7171764      2.7415805 *    1.1006678 *  
 49  H79             4.8087145      3.9912444      5.2507350      5.8167145    
 50  H81             4.7656066      4.3905654      5.5390912      5.3129104    
 51  H83             4.9673944      4.6506818      4.8717854      5.1637341    
 52  C30            16.7409704     17.1308955     16.3946574     15.3209159    
 53  H10            16.1346484     16.5198590     15.4835365     14.6428856    
 54  H10            16.0131062     16.5421266     15.4512881     14.3597565    
 55  C31            18.2031540     18.6080510     17.7867441     16.7304163    
 56  H11            16.5370260     16.9724817     16.3257889     15.1036677    
 57  H11            16.6253534     16.9209202     16.3302519     15.3456228    
 58  C32            19.1786143     19.5443876     18.9041045     17.7921972    
 59  H11            18.4741511     18.8368527     17.9375293     17.0197788    
 60  H11            18.3990175     18.8867929     17.9373917     16.8070146    
 61  H12            20.2105282     20.5882990     19.8834624     18.7854451    
 62  H12            19.1312117     19.4140462     18.9015305     17.8664075    
 63  H12            19.0593419     19.4641341     18.9026644     17.6634785    

                    H41            H43            H45            H47       

  1  C5              3.0830170      3.9180287      3.4717065      2.9519042 *  
  2  C6              2.8634382 *    3.4678062      3.9377229      3.1940007    
  3  C7              4.0897421      4.6490112      5.3847756      4.5141645    
  4  C8              5.0063614      5.8466511      6.3813618      5.6657108    
  5  C9              6.3079551      7.0422335      7.7658714      6.9446759    
  6  C10             7.2535948      8.1849651      8.7398165      8.0584720    
  7  C11             8.5924003      9.4681512     10.1225001      9.3835370    
  8  C12             9.5816657     10.5960542     11.1134071     10.4869428    
  9  C13            10.9312657     11.8976578     12.4928242     11.8172337    
 10  C14            11.8752368     12.9591906     13.4251364     12.8552783    
 11  C15            13.2305851     14.2878164     14.8009251     14.2016041    
 12  C19             6.8644486      7.2639852      8.3066856      7.2682597    
 13  C20            11.4586680     12.2429160     13.0420781     12.2162057    
 14  NZ             14.1664218     15.3094612     15.7212851     15.2057639    
 15  H53             4.5612380      4.7645001      5.8705941      4.8086776    
 16  H55             4.9796787      6.0901768      6.2983520      5.8237922    
 17  H57             7.0791644      8.2018314      8.5159948      8.0127856    
 18  H59             8.9798207      9.6827779     10.5215223      9.6498892    
 19  H61             9.4132324     10.5714511     10.9026190     10.4176535    
 20  H63            11.6027285     12.7989381     13.1131248     12.6603201    
 21  H65            13.6714833     14.6263207     15.2639738     14.5696898    
 22  H38            13.9503409     15.1793714     15.4708174     15.0492487    
 23  H85             7.9167360      8.3228614      9.4001940      8.3541515    
 24  H87             6.4282501      6.7225786      8.0583945      7.0715084    
 25  H89             6.9319088      7.1464579      8.0826133      6.8628465    
 26  H91            12.5493520     13.3289136     14.1342773     13.2972575    
 27  H93            11.1037422     11.8403764     12.8286181     12.0230056    
 28  H95            11.2697111     11.9488018     12.7070352     11.7620709    
 29  C1              2.1599251 *    2.1569632 *    3.4963306      2.7937373 *  
 30  C4              2.7067155 *    3.4505304      2.1590004 *    2.1557029 *  
 31  C18             4.4589423      5.4121191      4.6640446      4.1797168    
 32  C32            15.5854628     16.7007083     17.1575562     16.6107694    
 33  C2              1.1043828 *    1.1017696 *    2.1659040 *    2.1599138 *  
 34  C3              2.1458185 *    2.1698958 *    1.1000239 *    1.1022100 *  
 35  C16             3.4562127      2.6589122 *    4.0933136      2.8300836 *  
 36  C17             2.5769900 *    2.7604535 *    4.6308884      4.2356829    
 37  H41             0.0000000      1.7667913 *    2.5045098 *    3.0672726    
 38  H43             1.7667913 *    0.0000000      2.4899682 *    2.5291323 *  
 39  H45             2.5045098 *    2.4899682 *    0.0000000      1.7623680 *  
 40  H47             3.0672726      2.5291323 *    1.7623680 *    0.0000000    
 41  H49             2.6658563 *    3.8394101      2.4086246 *    3.0593869    
 42  H51             3.7630533      4.3046392      2.5828135 *    2.4210450 *  
 43  H67             3.8349736      2.9781012 *    3.7728929      2.1917629 *  
 44  H69             4.3199059      3.6962392      5.1276668      3.7849853    
 45  H71             3.6918433      2.4518515 *    4.3392254      3.2591026    
 46  H73             2.4025766 *    3.2107844      4.7778657      4.7186997    
 47  H75             2.7914759 *    2.4892275 *    4.7630997      4.4853799    
 48  H77             3.6445529      3.7387959      5.5968232      4.9718634    
 49  H79             5.0190024      5.8325706      4.6620580      4.1692923    
 50  H81             4.6249175      5.8663187      5.0564742      4.9148278    
 51  H83             5.1655893      6.0001878      5.5535519      4.8198988    
 52  C30            16.4371409     17.6491553     17.9817165     17.5373223    
 53  H10            15.9649042     17.0124184     17.4468567     16.8046027    
 54  H10            15.7650819     16.8440063     17.4513311     16.8997990    
 55  C31            17.9133090     19.0980470     19.4718044     18.9945501    
 56  H11            16.1660289     17.4372716     17.7892061     17.4412710    
 57  H11            16.3305622     17.5710931     17.7542016     17.3202784    
 58  C32            18.8359548     20.0987141     20.3654296     19.9763259    
 59  H11            18.2453710     19.3724217     19.7280034     19.1651394    
 60  H11            18.1029041     19.2556874     19.7631903     19.2778385    
 61  H12            19.8799711     21.1214161     21.4207602     21.0051339    
 62  H12            18.7961941     20.0836057     20.2181328     19.8395298    
 63  H12            18.6580693     19.9713870     20.2539770     19.9505330    

                    H49            H51            H67            H69       

  1  C5              2.1120601 *    2.1312368 *    3.3671982      3.8820914    
  2  C6              3.1162546      3.3106045      2.8015094 *    2.7719112 *  
  3  C7              4.4007112      4.5396498      3.5734737      2.8349516 *  
  4  C8              4.9549589      5.2108029      4.8996429      4.1347515    
  5  C9              6.3868167      6.5771477      5.8896623      4.8182848    
  6  C10             7.0863291      7.3766623      7.1870190      6.1931354    
  7  C11             8.4916762      8.7449051      8.3657561      7.2336710    
  8  C12             9.3031109      9.6293918      9.6181022      8.5583344    
  9  C13            10.7113278     11.0056936     10.8402237      9.6907231    
 10  C14            11.5042629     11.8631500     12.0212802     10.9461439    
 11  C15            12.8929536     13.2325992     13.3011435     12.1712129    
 12  C19             7.2936235      7.3277808      5.7996347      4.4256892    
 13  C20            11.4536967     11.6505206     10.9956064      9.6971663    
 14  NZ             13.7173368     14.1051329     14.4169225     13.3448966    
 15  H53             5.2583418      5.2775247      3.3789245      2.1578269 *  
 16  H55             4.5272891      4.9537673      5.4567050      4.9561423    
 17  H57             6.6434701      7.0505015      7.4353036      6.6453748    
 18  H59             9.0783283      9.2414291      8.4050503      7.1238877    
 19  H61             8.9376941      9.3514885      9.7719742      8.8589738    
 20  H63            11.0792203     11.5074084     12.0073471     11.0483633    
 21  H65            13.4591202     13.7401333     13.5209159     12.3014298    
 22  H38            13.3839921     13.8247975     14.4021403     13.4184563    
 23  H85             8.3367642      8.3720362      6.8364972      5.4077239    
 24  H87             7.2576076      7.4261004      5.5098388      3.9603787    
 25  H89             7.2278950      7.0059213      5.2725451      3.9850202    
 26  H91            12.5311390     12.7149798     12.0523425     10.7364935    
 27  H93            11.3490484     11.6362299     10.7252634      9.3213431    
 28  H95            11.2001677     11.2399354     10.4649801      9.1932918    
 29  C1              3.5949683      3.9122510      2.1972146 *    2.2006709 *  
 30  C4              1.1084695 *    1.1023511 *    3.5504303      4.5903132    
 31  C18             2.8383144 *    2.6013742 *    4.5617637      4.9609692    
 32  C32            15.1704254     15.5377640     15.7597475     14.6405207    
 33  C2              2.8781616 *    3.4393405      2.7829439 *    3.4938084    
 34  C3              2.1655860 *    2.1721120 *    2.8515895 *    4.1299587    
 35  C16             4.7034370      4.5069525      1.0995288 *    1.1014367 *  
 36  C17             4.6020554      5.2798404      3.4780875      2.7920613 *  
 37  H41             2.6658563 *    3.7630533      3.8349736      4.3199059    
 38  H43             3.8394101      4.3046392      2.9781012 *    3.6962392    
 39  H45             2.4086246 *    2.5828135 *    3.7728929      5.1276668    
 40  H47             3.0593869      2.4210450 *    2.1917629 *    3.7849853    
 41  H49             0.0000000      1.7510212 *    4.5456113      5.4518515    
 42  H51             1.7510212 *    0.0000000      3.9641735      5.1942954    
 43  H67             4.5456113      3.9641735      0.0000000      1.7728164 *  
 44  H69             5.4518515      5.1942954      1.7728164 *    0.0000000    
 45  H71             5.3640271      5.2735587      1.7832352 *    1.7718094 *  
 46  H73             4.3588428      5.3592491      4.3467241      3.7886363    
 47  H75             5.1963501      5.8884225      3.7677674      3.1947792    
 48  H77             5.4261724      5.9603943      3.7836654      2.5780686 *  
 49  H79             2.9857216 *    2.2109676 *    4.8376229      5.5340547    
 50  H81             2.8588070 *    3.1430056      5.4674795      5.7785095    
 51  H83             3.8843475      3.5370053      4.7329569      4.8330309    
 52  C30            15.8958048     16.3198869     16.8265864     15.7840651    
 53  H10            15.4950961     15.7440561     15.8866306     14.7708544    
 54  H10            15.5318777     15.9551794     15.9648116     14.7549842    
 55  C31            17.4029770     17.8047077     18.2252761     17.1410496    
 56  H11            15.6821413     16.2200606     16.7992460     15.7607438    
 57  H11            15.6139776     15.9820782     16.6988027     15.7509793    
 58  C32            18.2211296     18.6687851     19.3269230     18.3085010    
 59  H11            17.6871407     17.9853740     18.3361647     17.2537060    
 60  H11            17.7507785     18.1998002     18.4310850     17.2664588    
 61  H12            19.2910295     19.7219053     20.3115224     19.2629514    
 62  H12            18.0286910     18.4271112     19.2690782     18.3328861    
 63  H12            18.0928362     18.6393281     19.3614048     18.3462480    

                    H71            H73            H75            H77       

  1  C5              4.4171913      3.7275854      4.5713620      4.1790386    
  2  C6              3.4784766      2.7489700 *    3.4795861      2.8504603 *  
  3  C7              4.0874330      3.1112531      3.9472042      2.6532565 *  
  4  C8              5.4387499      3.8395991      5.0091472      3.5858675    
  5  C9              6.3052796      4.8059833      5.8657632      4.2173189    
  6  C10             7.6398927      5.7566531      7.0120033      5.4073382    
  7  C11             8.7514007      6.9437656      8.1217386      6.4439617    
  8  C12            10.0397857      7.9825590      9.2866493      7.6615853    
  9  C13            11.2149397      9.2352900     10.4732709      8.8083687    
 10  C14            12.4335293     10.2493187     11.5924544      9.9807141    
 11  C15            13.6843489     11.5445076     12.8474832     11.2139170    
 12  C19             6.0394245      5.2031925      5.8608907      4.1085706    
 13  C20            11.2787212      9.6299776     10.6705162      8.9410065    
 14  NZ             14.8288461     12.5426359     13.9199333     12.3290445    
 15  H53             3.6504997      3.3389036      3.7482759      2.2618096 *  
 16  H55             6.0859469      4.0815915      5.4874401      4.2718923    
 17  H57             7.9716808      5.7890378      7.2251378      5.7681469    
 18  H59             8.7034309      7.2152140      8.1997983      6.4567970    
 19  H61            10.2592373      7.9695634      9.4116028      7.8858566    
 20  H63            12.4730683     10.1058037     11.5571169     10.0212996    
 21  H65            13.8533179     11.8942932     13.0905646     11.4117623    
 22  H38            14.8553995     12.4284515     13.8875733     12.3541659    
 23  H85             7.0264814      6.1476075      6.7992949      5.0299054    
 24  H87             5.4355564      4.5629800      5.0582376      3.2922418    
 25  H89             5.7150228      5.5484918      6.0043709      4.3375935    
 26  H91            12.3280573     10.6992425     11.7242456      9.9934653    
 27  H93            10.8400599      9.1311294     10.1038740      8.3885511    
 28  H95            10.8446047      9.5333575     10.4778911      8.7199979    
 29  C1              2.1771231 *    2.1888458 *    2.1719911 *    2.2083569 *  
 30  C4              4.5897373      4.2844408      4.8786485      5.0119715    
 31  C18             5.7787196      4.8834366      5.9347655      5.2757108    
 32  C32            16.1476069     13.9097966     15.2492001     13.6380676    
 33  C2              2.7713964 *    2.7579718 *    2.6583438 *    3.4616825    
 34  C3              3.5894449      4.0899220      4.1381727      4.7171764    
 35  C16             1.1015135 *    3.4740602      2.7740527 *    2.7415805 *  
 36  C17             2.7131853 *    1.1008929 *    1.1011644 *    1.1006678 *  
 37  H41             3.6918433      2.4025766 *    2.7914759 *    3.6445529    
 38  H43             2.4518515 *    3.2107844      2.4892275 *    3.7387959    
 39  H45             4.3392254      4.7778657      4.7630997      5.5968232    
 40  H47             3.2591026      4.7186997      4.4853799      4.9718634    
 41  H49             5.3640271      4.3588428      5.1963501      5.4261724    
 42  H51             5.2735587      5.3592491      5.8884225      5.9603943    
 43  H67             1.7832352 *    4.3467241      3.7677674      3.7836654    
 44  H69             1.7718094 *    3.7886363      3.1947792      2.5780686 *  
 45  H71             0.0000000      3.7506536      2.5270326 *    3.0099031    
 46  H73             3.7506536      0.0000000      1.7795305 *    1.7805141 *  
 47  H75             2.5270326 *    1.7795305 *    0.0000000      1.7716338 *  
 48  H77             3.0099031      1.7805141 *    1.7716338 *    0.0000000    
 49  H79             6.2576410      5.7979849      6.7062804      6.1815631    
 50  H81             6.5151685      4.9913395      6.2871227      5.6585340    
 51  H83             5.9535333      5.1566095      6.1900210      5.2372040    
 52  C30            17.2515211     14.8501703     16.2750787     14.7180126    
 53  H10            16.3399212     14.3160652     15.5992023     13.9426789    
 54  H10            16.2375347     13.9679536     15.2571218     13.6472540    
 55  C31            18.6317879     16.2800615     17.6706783     16.0924661    
 56  H11            17.1586399     14.5670948     16.0361251     14.5373896    
 57  H11            17.2297800     14.8725508     16.3347422     14.7890475    
 58  C32            19.7645085     17.2829797     18.7409708     17.2102660    
 59  H11            18.8000704     16.6296524     17.9749998     16.3527100    
 60  H11            18.7391625     16.3623760     17.7094287     16.1305833    
 61  H12            20.7362134     18.2924362     19.7258960     18.1782560    
 62  H12            19.7986925     17.3549643     18.8455330     17.3236703    
 63  H12            19.7416733     17.0982221     18.5916270     17.1137294    

                    H79            H81            H83            C30       

  1  C5              2.1410432 *    2.1540816 *    2.1826672 *   14.6713329    
  2  C6              3.3531309      3.1351595      2.7474483 *   14.4953678    
  3  C7              3.9583794      3.5360292      2.6783771 *   13.3417062    
  4  C8              4.1056186      3.3024574      2.4933301 *   12.0104854    
  5  C9              5.2960256      4.5319751      3.5498889     10.9885479    
  6  C10             5.8445544      4.8612227      4.1214545      9.6581203    
  7  C11             7.1359635      6.2039550      5.4023299      8.5557007    
  8  C12             7.8944961      6.8460249      6.2533571      7.2315068    
  9  C13             9.2369324      8.2396147      7.5873609      6.1529319    
 10  C14            10.0239723      8.9449748      8.4736738      4.8395072    
 11  C15            11.3701484     10.3234684      9.8163506      3.7246356    
 12  C19             6.2411107      5.7528240      4.5365373     11.5251635    
 13  C20             9.9563737      9.1026804      8.2301399      6.6846175    
 14  NZ             12.2065551     11.1092827     10.7362800      2.4524307 *  
 15  H53             4.8483926      4.6067855      3.5750305     13.6553012    
 16  H55             3.6863392      2.5163314 *    2.2118169 *   11.7532839    
 17  H57             5.4409770      4.2518398      3.8562120      9.5464423    
 18  H59             7.7172075      6.9340838      5.9427212      8.8643037    
 19  H61             7.5761480      6.4019880      6.0582734      7.1334105    
 20  H63             9.6522219      8.4870725      8.2066026      4.8848704    
 21  H65            11.9034525     10.9326094     10.2852862      4.0898057    
 22  H38            11.9207970     10.7653479     10.5369000      2.5133223 *  
 23  H85             7.1648413      6.6371802      5.4180347     10.8188667    
 24  H87             6.6397870      6.0989003      5.0381841     12.1950833    
 25  H89             5.9382829      5.7684315      4.3149112     12.2040015    
 26  H91            10.9818427     10.1404872      9.2698913      6.0511985    
 27  H93            10.0944746      9.1819750      8.3367274      7.3184510    
 28  H95             9.5216928      8.8446952      7.7926812      7.4419421    
 29  C1              4.6333429      4.5184438      4.2650429     15.6833719    
 30  C4              2.5985247 *    2.9559235 *    3.4486510     15.9986638    
 31  C18             1.1003055 *    1.1044563 *    1.0966798 *   13.7429490    
 32  C32            13.6230560     12.5565741     12.1420065      1.5176987 *  
 33  C2              4.8087145      4.7656066      4.9673944     16.7409704    
 34  C3              3.9912444      4.3905654      4.6506818     17.1308955    
 35  C16             5.2507350      5.5390912      4.8717854     16.3946574    
 36  C17             5.8167145      5.3129104      5.1637341     15.3209159    
 37  H41             5.0190024      4.6249175      5.1655893     16.4371409    
 38  H43             5.8325706      5.8663187      6.0001878     17.6491553    
 39  H45             4.6620580      5.0564742      5.5535519     17.9817165    
 40  H47             4.1692923      4.9148278      4.8198988     17.5373223    
 41  H49             2.9857216 *    2.8588070 *    3.8843475     15.8958048    
 42  H51             2.2109676 *    3.1430056      3.5370053     16.3198869    
 43  H67             4.8376229      5.4674795      4.7329569     16.8265864    
 44  H69             5.5340547      5.7785095      4.8330309     15.7840651    
 45  H71             6.2576410      6.5151685      5.9535333     17.2515211    
 46  H73             5.7979849      4.9913395      5.1566095     14.8501703    
 47  H75             6.7062804      6.2871227      6.1900210     16.2750787    
 48  H77             6.1815631      5.6585340      5.2372040     14.7180126    
 49  H79             0.0000000      1.7617187 *    1.7821722 *   14.3850446    
 50  H81             1.7617187 *    0.0000000      1.7794386 *   13.2644103    
 51  H83             1.7821722 *    1.7794386 *    0.0000000     13.0026832    
 52  C30            14.3850446     13.2644103     13.0026832      0.0000000    
 53  H10            13.7755939     12.8276343     12.2848993      2.1626787 *  
 54  H10            14.1137645     13.0048659     12.5725288      2.1638085 *  
 55  C31            15.8548918     14.7639458     14.4567501      1.5236787 *  
 56  H11            14.3533754     13.1283136     12.9942479      1.1048683 *  
 57  H11            13.9911606     12.9214033     12.6874582      1.1051572 *  
 58  C32            16.7117970     15.5825982     15.4009807      2.5339554 *  
 59  H11            15.9861359     14.9951199     14.5770340      2.1550065 *  
 60  H11            16.3060653     15.1764958     14.8471118      2.1560797 *  
 61  H12            17.7553255     16.6460444     16.4273436      3.4903559    
 62  H12            16.4264929     15.3444522     15.1887636      2.8076785 *  
 63  H12            16.7416623     15.5243503     15.4514160      2.8093931 *  

                    H10            H10            C31            H11       

  1  C5             14.0443360     14.1443433     16.1460677     14.5570702    
  2  C6             13.7792104     13.7766700     15.9436779     14.3780098    
  3  C7             12.5242398     12.5167645     14.7598582     13.2657615    
  4  C8             11.2476558     11.2523776     13.4414298     11.9306042    
  5  C9             10.0862541     10.0833536     12.3729342     10.9657938    
  6  C10             8.8498521      8.8521447     11.0663035      9.6209014    
  7  C11             7.6048302      7.6014923      9.9090694      8.5856873    
  8  C12             6.4173114      6.4194713      8.6199009      7.2443339    
  9  C13             5.1481133      5.1444908      7.4584550      6.2651347    
 10  C14             4.0981227      4.1000333      6.2120854      4.9234739    
 11  C15             2.7810712 *    2.7763986 *    4.9811411      3.9629293    
 12  C19            10.4051589     10.3899044     12.8247024     11.5741502    
 13  C20             5.3046021      5.2867716      7.8027432      6.9201626    
 14  NZ              2.0960364 *    2.0960052 *    3.8143822      2.6958030 *  
 15  H53            12.7091384     12.6768318     15.0289806     13.6158644    
 16  H55            11.1574810     11.1723289     13.2230424     11.6231838    
 17  H57             8.9493597      8.9611395     11.0080234      9.4424870    
 18  H59             7.7026680      7.6904728     10.1298697      8.9651305    
 19  H61             6.6069794      6.6177312      8.5951418      7.0548137    
 20  H63             4.5661094      4.5760095      6.3603253      4.8290045    
 21  H65             2.6679462 *    2.6526308 *    5.1049288      4.4652277    
 22  H38             2.8387104 *    2.8487376 *    4.0217836      2.5095199 *  
 23  H85             9.5912567      9.5684699     12.0607747     10.9160303    
 24  H87            11.1303215     10.9712646     13.4860492     12.1802168    
 25  H89            10.9837730     11.1092414     13.4869335     12.3229381    
 26  H91             4.4942753      4.5003378      7.0348511      6.3865557    
 27  H93             6.0512555      5.7526072      8.4108037      7.4430526    
 28  H95             5.9039627      6.1332200      8.5324726      7.7727899    
 29  C1             14.9521401     14.8431326     17.1155513     15.5316934    
 30  C4             15.4493059     15.5451586     17.4880814     15.8510164    
 31  C18            13.1428146     13.3751116     15.2204076     13.6728949    
 32  C32             1.1030609 *    1.1030176 *    2.5281825 *    2.1517610 *  
 33  C2             16.1346484     16.0131062     18.2031540     16.5370260    
 34  C3             16.5198590     16.5421266     18.6080510     16.9724817    
 35  C16            15.4835365     15.4512881     17.7867441     16.3257889    
 36  C17            14.6428856     14.3597565     16.7304163     15.1036677    
 37  H41            15.9649042     15.7650819     17.9133090     16.1660289    
 38  H43            17.0124184     16.8440063     19.0980470     17.4372716    
 39  H45            17.4468567     17.4513311     19.4718044     17.7892061    
 40  H47            16.8046027     16.8997990     18.9945501     17.4412710    
 41  H49            15.4950961     15.5318777     17.4029770     15.6821413    
 42  H51            15.7440561     15.9551794     17.8047077     16.2200606    
 43  H67            15.8866306     15.9648116     18.2252761     16.7992460    
 44  H69            14.7708544     14.7549842     17.1410496     15.7607438    
 45  H71            16.3399212     16.2375347     18.6317879     17.1586399    
 46  H73            14.3160652     13.9679536     16.2800615     14.5670948    
 47  H75            15.5992023     15.2571218     17.6706783     16.0361251    
 48  H77            13.9426789     13.6472540     16.0924661     14.5373896    
 49  H79            13.7755939     14.1137645     15.8548918     14.3533754    
 50  H81            12.8276343     13.0048659     14.7639458     13.1283136    
 51  H83            12.2848993     12.5725288     14.4567501     12.9942479    
 52  C30             2.1626787 *    2.1638085 *    1.5236787 *    1.1048683 *  
 53  H10             0.0000000      1.7791910 *    2.7689932 *    3.0726171    
 54  H10             1.7791910 *    0.0000000      2.7894947 *    2.5012235 *  
 55  C31             2.7689932 *    2.7894947 *    0.0000000      2.1615498 *  
 56  H11             3.0726171      2.5012235 *    2.1615498 *    0.0000000    
 57  H11             2.5127551 *    3.0723016      2.1600349 *    1.7736053 *  
 58  C32             4.1864396      4.2026247      1.5205152 *    2.7710328 *  
 59  H11             2.5312913 *    3.1137715      1.1040483 *    3.0715137    
 60  H11             3.0870968      2.5578711 *    1.1040458 *    2.5123861 *  
 61  H12             4.8631648      4.8858439      2.1738178 *    3.7802850    
 62  H12             4.4162683      4.7716926      2.1782367 *    3.1403914    
 63  H12             4.7601535      4.4270904      2.1785779 *    2.5923277 *  

                    H11            C32            H11            H11       

  1  C5             14.4302587     17.0832094     16.3480988     16.4633455    
  2  C6             14.3520408     16.9589898     16.1491009     16.1759164    
  3  C7             13.2458226     15.8362301     14.9362886     14.9577293    
  4  C8             11.8986624     14.4956398     13.6323158     13.6638703    
  5  C9             10.9430754     13.5054575     12.5242182     12.5477680    
  6  C10             9.5925099     12.1641101     11.2465955     11.2744485    
  7  C11             8.5648620     11.0846691     10.0497841     10.0711618    
  8  C12             7.2174143      9.7514836      8.8021582      8.8277812    
  9  C13             6.2469829      8.6865284      7.5904335      7.6088788    
 10  C14             4.8985573      7.3687306      6.4178576      6.4402625    
 11  C15             3.9490600      6.2473040      5.1401554      5.1540686    
 12  C19            11.5656949     14.0590566     12.9065605     12.9178856    
 13  C20             6.9191415      9.1680784      7.8125114      7.8168992    
 14  NZ              2.6765087 *    4.9862622      4.0957075      4.1113079    
 15  H53            13.6207546     16.1749621     15.1704285     15.1699229    
 16  H55            11.5795112     14.1903774     13.4598819     13.5010429    
 17  H57             9.4024338     12.0019468     11.2460938     11.2831388    
 18  H59             8.9551217     11.3957230     10.2039780     10.2164111    
 19  H61             7.0160572      9.5975514      8.8526976      8.8868819    
 20  H63             4.7905622      7.3440137      6.6655039      6.6964308    
 21  H65             4.4651642      6.5073073      5.1261857      5.1294354    
 22  H38             2.4678243 *    4.9416216      4.4367711      4.4628470    
 23  H85            10.9159969     13.3476532     12.1078619     12.1116264    
 24  H87            12.3014613     14.7243622     13.6179473     13.5129255    
 25  H89            12.1885257     14.7314177     13.4984031     13.6230098    
 26  H91             6.3722372      8.4600774      6.9780319      6.9943486    
 27  H93             7.6615576      9.7803363      8.4991297      8.3072874    
 28  H95             7.5793918      9.9050170      8.4328832      8.6096390    
 29  C1             15.6079849     18.1607779     17.3446977     17.2803406    
 30  C4             15.7265092     18.3741123     17.7128317     17.8266731    
 31  C18            13.4157923     16.1103875     15.3898324     15.6169844    
 32  C32             2.1504514 *    3.8866886      2.7509030 *    2.7544227 *  
 33  C2             16.6253534     19.1786143     18.4741511     18.3990175    
 34  C3             16.9209202     19.5443876     18.8368527     18.8867929    
 35  C16            16.3302519     18.9041045     17.9375293     17.9373917    
 36  C17            15.3456228     17.7921972     17.0197788     16.8070146    
 37  H41            16.3305622     18.8359548     18.2453710     18.1029041    
 38  H43            17.5710931     20.0987141     19.3724217     19.2556874    
 39  H45            17.7542016     20.3654296     19.7280034     19.7631903    
 40  H47            17.3202784     19.9763259     19.1651394     19.2778385    
 41  H49            15.6139776     18.2211296     17.6871407     17.7507785    
 42  H51            15.9820782     18.6687851     17.9853740     18.1998002    
 43  H67            16.6988027     19.3269230     18.3361647     18.4310850    
 44  H69            15.7509793     18.3085010     17.2537060     17.2664588    
 45  H71            17.2297800     19.7645085     18.8000704     18.7391625    
 46  H73            14.8725508     17.2829797     16.6296524     16.3623760    
 47  H75            16.3347422     18.7409708     17.9749998     17.7094287    
 48  H77            14.7890475     17.2102660     16.3527100     16.1305833    
 49  H79            13.9911606     16.7117970     15.9861359     16.3060653    
 50  H81            12.9214033     15.5825982     14.9951199     15.1764958    
 51  H83            12.6874582     15.4009807     14.5770340     14.8471118    
 52  C30             1.1051572 *    2.5339554 *    2.1550065 *    2.1560797 *  
 53  H10             2.5127551 *    4.1864396      2.5312913 *    3.0870968    
 54  H10             3.0723016      4.2026247      3.1137715      2.5578711 *  
 55  C31             2.1600349 *    1.5205152 *    1.1040483 *    1.1040458 *  
 56  H11             1.7736053 *    2.7710328 *    3.0715137      2.5123861 *  
 57  H11             0.0000000      2.7680334 *    2.5095354 *    3.0713159    
 58  C32             2.7680334 *    0.0000000      2.1598200 *    2.1601540 *  
 59  H11             2.5095354 *    2.1598200 *    0.0000000      1.7640180 *  
 60  H11             3.0713159      2.1601540 *    1.7640180 *    0.0000000    
 61  H12             3.7765972      1.0991050 *    2.4992972 *    2.5001430 *  
 62  H12             2.5869766 *    1.1014712 *    2.5279889 *    3.0869011    
 63  H12             3.1397060      1.1013760 *    3.0868561      2.5285918 *  

                    H12            H12            H12       

  1  C5             18.1237496     16.9299769     17.0434076    
  2  C6             17.9778488     16.8901084     16.9172049    
  3  C7             16.8316775     15.8088082     15.8304827    
  4  C8             15.4988229     14.4563851     14.4876289    
  5  C9             14.4746709     13.5212705     13.5445062    
  6  C10            13.1477091     12.1649335     12.1921316    
  7  C11            12.0301973     11.1437967     11.1644607    
  8  C12            10.7170546      9.7932226      9.8176603    
  9  C13             9.5994588      8.8041203      8.8213476    
 10  C14             8.3176107      7.4587320      7.4793533    
 11  C15             7.1316251      6.4322593      6.4446014    
 12  C19            14.9728147     14.1441155     14.1557739    
 13  C20             9.9765245      9.3883632      9.3931990    
 14  NZ              5.9180958      5.1490327      5.1626519    
 15  H53            17.1394790     16.1987245     16.1995051    
 16  H55            15.2226576     14.1001332     14.1409791    
 17  H57            13.0240089     11.9409113     11.9773147    
 18  H59            12.2869991     11.5173968     11.5297179    
 19  H61            10.6135528      9.5635183      9.5966360    
 20  H63             8.3608290      7.3339774      7.3635050    
 21  H65             7.2775101      6.7945717      6.7981172    
 22  H38             5.9656565      4.9697879      4.9943859    
 23  H85            14.2247534     13.4773692     13.4820047    
 24  H87            15.6333645     14.8642388     14.7685596    
 25  H89            15.6351696     14.7702801     14.8863832    
 26  H91             9.2003966      8.7379789      8.7522210    
 27  H93            10.5742953     10.0870027      9.9257645    
 28  H95            10.6971790     10.0564842     10.2074794    
 29  C1             19.1688773     18.1491140     18.0883884    
 30  C4             19.4282736     18.1908409     18.3038165    
 31  C18            17.1554132     15.8852122     16.1083340    
 32  C32             4.6966568      4.2170923      4.2203681    
 33  C2             20.2105282     19.1312117     19.0593419    
 34  C3             20.5882990     19.4140462     19.4641341    
 35  C16            19.8834624     18.9015305     18.9026644    
 36  C17            18.7854451     17.8664075     17.6634785    
 37  H41            19.8799711     18.7961941     18.6580693    
 38  H43            21.1214161     20.0836057     19.9713870    
 39  H45            21.4207602     20.2181328     20.2539770    
 40  H47            21.0051339     19.8395298     19.9505330    
 41  H49            19.2910295     18.0286910     18.0928362    
 42  H51            19.7219053     18.4271112     18.6393281    
 43  H67            20.3115224     19.2690782     19.3614048    
 44  H69            19.2629514     18.3328861     18.3462480    
 45  H71            20.7362134     19.7986925     19.7416733    
 46  H73            18.2924362     17.3549643     17.0982221    
 47  H75            19.7258960     18.8455330     18.5916270    
 48  H77            18.1782560     17.3236703     17.1137294    
 49  H79            17.7553255     16.4264929     16.7416623    
 50  H81            16.6460444     15.3444522     15.5243503    
 51  H83            16.4273436     15.1887636     15.4514160    
 52  C30             3.4903559      2.8076785 *    2.8093931 *  
 53  H10             4.8631648      4.4162683      4.7601535    
 54  H10             4.8858439      4.7716926      4.4270904    
 55  C31             2.1738178 *    2.1782367 *    2.1785779 *  
 56  H11             3.7802850      3.1403914      2.5923277 *  
 57  H11             3.7765972      2.5869766 *    3.1397060    
 58  C32             1.0991050 *    1.1014712 *    1.1013760 *  
 59  H11             2.4992972 *    2.5279889 *    3.0868561    
 60  H11             2.5001430 *    3.0869011      2.5285918 *  
 61  H12             0.0000000      1.7753286 *    1.7753654 *  
 62  H12             1.7753286 *    0.0000000      1.7780818 *  
 63  H12             1.7753654 *    1.7780818 *    0.0000000    

  * ... LESS THAN  3.000


     ATOMIC BASIS SET
     ----------------
 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 C5        

   1   S    1    6665.000000    0.363584 (  0.000692) 
   1   S    2    1000.000000    0.674986 (  0.005329) 
   1   S    3     228.000000    1.131620 (  0.027077) 
   1   S    4      64.710000    1.653009 (  0.101718) 
   1   S    5      21.060000    1.923821 (  0.274740) 
   1   S    6       7.495000    1.447278 (  0.448564) 
   1   S    7       2.797000    0.439163 (  0.285074) 
   1   S    8       0.521500    0.006646 (  0.015204) 

   2   S    9    6665.000000   -0.154180 ( -0.000146) 
   2   S   10    1000.000000   -0.293785 ( -0.001154) 
   2   S   11     228.000000   -0.480896 ( -0.005725) 
   2   S   12      64.710000   -0.761434 ( -0.023312) 
   2   S   13      21.060000   -0.900104 ( -0.063955) 
   2   S   14       7.495000   -0.972611 ( -0.149981) 
   2   S   15       2.797000   -0.394042 ( -0.127262) 
   2   S   16       0.521500    0.478394 (  0.544529) 

   3   S   17       0.159600    0.179964 (  1.000000) 

   4   P   18       9.439000    1.343737 (  0.038109) 
   4   P   19       2.002000    1.063168 (  0.209480) 
   4   P   20       0.545600    0.508232 (  0.508557) 

   5   P   21       0.151700    0.134950 (  1.000000) 

   6   D   22       0.550000    0.578155 (  1.000000) 

 C6        

   7   S   23    6665.000000    0.363584 (  0.000692) 
   7   S   24    1000.000000    0.674986 (  0.005329) 
   7   S   25     228.000000    1.131620 (  0.027077) 
   7   S   26      64.710000    1.653009 (  0.101718) 
   7   S   27      21.060000    1.923821 (  0.274740) 
   7   S   28       7.495000    1.447278 (  0.448564) 
   7   S   29       2.797000    0.439163 (  0.285074) 
   7   S   30       0.521500    0.006646 (  0.015204) 

   8   S   31    6665.000000   -0.154180 ( -0.000146) 
   8   S   32    1000.000000   -0.293785 ( -0.001154) 
   8   S   33     228.000000   -0.480896 ( -0.005725) 
   8   S   34      64.710000   -0.761434 ( -0.023312) 
   8   S   35      21.060000   -0.900104 ( -0.063955) 
   8   S   36       7.495000   -0.972611 ( -0.149981) 
   8   S   37       2.797000   -0.394042 ( -0.127262) 
   8   S   38       0.521500    0.478394 (  0.544529) 

   9   S   39       0.159600    0.179964 (  1.000000) 

  10   P   40       9.439000    1.343737 (  0.038109) 
  10   P   41       2.002000    1.063168 (  0.209480) 
  10   P   42       0.545600    0.508232 (  0.508557) 

  11   P   43       0.151700    0.134950 (  1.000000) 

  12   D   44       0.550000    0.578155 (  1.000000) 

 C7        

  13   S   45    6665.000000    0.363584 (  0.000692) 
  13   S   46    1000.000000    0.674986 (  0.005329) 
  13   S   47     228.000000    1.131620 (  0.027077) 
  13   S   48      64.710000    1.653009 (  0.101718) 
  13   S   49      21.060000    1.923821 (  0.274740) 
  13   S   50       7.495000    1.447278 (  0.448564) 
  13   S   51       2.797000    0.439163 (  0.285074) 
  13   S   52       0.521500    0.006646 (  0.015204) 

  14   S   53    6665.000000   -0.154180 ( -0.000146) 
  14   S   54    1000.000000   -0.293785 ( -0.001154) 
  14   S   55     228.000000   -0.480896 ( -0.005725) 
  14   S   56      64.710000   -0.761434 ( -0.023312) 
  14   S   57      21.060000   -0.900104 ( -0.063955) 
  14   S   58       7.495000   -0.972611 ( -0.149981) 
  14   S   59       2.797000   -0.394042 ( -0.127262) 
  14   S   60       0.521500    0.478394 (  0.544529) 

  15   S   61       0.159600    0.179964 (  1.000000) 

  16   P   62       9.439000    1.343737 (  0.038109) 
  16   P   63       2.002000    1.063168 (  0.209480) 
  16   P   64       0.545600    0.508232 (  0.508557) 

  17   P   65       0.151700    0.134950 (  1.000000) 

  18   D   66       0.550000    0.578155 (  1.000000) 

 C8        

  19   S   67    6665.000000    0.363584 (  0.000692) 
  19   S   68    1000.000000    0.674986 (  0.005329) 
  19   S   69     228.000000    1.131620 (  0.027077) 
  19   S   70      64.710000    1.653009 (  0.101718) 
  19   S   71      21.060000    1.923821 (  0.274740) 
  19   S   72       7.495000    1.447278 (  0.448564) 
  19   S   73       2.797000    0.439163 (  0.285074) 
  19   S   74       0.521500    0.006646 (  0.015204) 

  20   S   75    6665.000000   -0.154180 ( -0.000146) 
  20   S   76    1000.000000   -0.293785 ( -0.001154) 
  20   S   77     228.000000   -0.480896 ( -0.005725) 
  20   S   78      64.710000   -0.761434 ( -0.023312) 
  20   S   79      21.060000   -0.900104 ( -0.063955) 
  20   S   80       7.495000   -0.972611 ( -0.149981) 
  20   S   81       2.797000   -0.394042 ( -0.127262) 
  20   S   82       0.521500    0.478394 (  0.544529) 

  21   S   83       0.159600    0.179964 (  1.000000) 

  22   P   84       9.439000    1.343737 (  0.038109) 
  22   P   85       2.002000    1.063168 (  0.209480) 
  22   P   86       0.545600    0.508232 (  0.508557) 

  23   P   87       0.151700    0.134950 (  1.000000) 

  24   D   88       0.550000    0.578155 (  1.000000) 

 C9        

  25   S   89    6665.000000    0.363584 (  0.000692) 
  25   S   90    1000.000000    0.674986 (  0.005329) 
  25   S   91     228.000000    1.131620 (  0.027077) 
  25   S   92      64.710000    1.653009 (  0.101718) 
  25   S   93      21.060000    1.923821 (  0.274740) 
  25   S   94       7.495000    1.447278 (  0.448564) 
  25   S   95       2.797000    0.439163 (  0.285074) 
  25   S   96       0.521500    0.006646 (  0.015204) 

  26   S   97    6665.000000   -0.154180 ( -0.000146) 
  26   S   98    1000.000000   -0.293785 ( -0.001154) 
  26   S   99     228.000000   -0.480896 ( -0.005725) 
  26   S  100      64.710000   -0.761434 ( -0.023312) 
  26   S  101      21.060000   -0.900104 ( -0.063955) 
  26   S  102       7.495000   -0.972611 ( -0.149981) 
  26   S  103       2.797000   -0.394042 ( -0.127262) 
  26   S  104       0.521500    0.478394 (  0.544529) 

  27   S  105       0.159600    0.179964 (  1.000000) 

  28   P  106       9.439000    1.343737 (  0.038109) 
  28   P  107       2.002000    1.063168 (  0.209480) 
  28   P  108       0.545600    0.508232 (  0.508557) 

  29   P  109       0.151700    0.134950 (  1.000000) 

  30   D  110       0.550000    0.578155 (  1.000000) 

 C10       

  31   S  111    6665.000000    0.363584 (  0.000692) 
  31   S  112    1000.000000    0.674986 (  0.005329) 
  31   S  113     228.000000    1.131620 (  0.027077) 
  31   S  114      64.710000    1.653009 (  0.101718) 
  31   S  115      21.060000    1.923821 (  0.274740) 
  31   S  116       7.495000    1.447278 (  0.448564) 
  31   S  117       2.797000    0.439163 (  0.285074) 
  31   S  118       0.521500    0.006646 (  0.015204) 

  32   S  119    6665.000000   -0.154180 ( -0.000146) 
  32   S  120    1000.000000   -0.293785 ( -0.001154) 
  32   S  121     228.000000   -0.480896 ( -0.005725) 
  32   S  122      64.710000   -0.761434 ( -0.023312) 
  32   S  123      21.060000   -0.900104 ( -0.063955) 
  32   S  124       7.495000   -0.972611 ( -0.149981) 
  32   S  125       2.797000   -0.394042 ( -0.127262) 
  32   S  126       0.521500    0.478394 (  0.544529) 

  33   S  127       0.159600    0.179964 (  1.000000) 

  34   P  128       9.439000    1.343737 (  0.038109) 
  34   P  129       2.002000    1.063168 (  0.209480) 
  34   P  130       0.545600    0.508232 (  0.508557) 

  35   P  131       0.151700    0.134950 (  1.000000) 

  36   D  132       0.550000    0.578155 (  1.000000) 

 C11       

  37   S  133    6665.000000    0.363584 (  0.000692) 
  37   S  134    1000.000000    0.674986 (  0.005329) 
  37   S  135     228.000000    1.131620 (  0.027077) 
  37   S  136      64.710000    1.653009 (  0.101718) 
  37   S  137      21.060000    1.923821 (  0.274740) 
  37   S  138       7.495000    1.447278 (  0.448564) 
  37   S  139       2.797000    0.439163 (  0.285074) 
  37   S  140       0.521500    0.006646 (  0.015204) 

  38   S  141    6665.000000   -0.154180 ( -0.000146) 
  38   S  142    1000.000000   -0.293785 ( -0.001154) 
  38   S  143     228.000000   -0.480896 ( -0.005725) 
  38   S  144      64.710000   -0.761434 ( -0.023312) 
  38   S  145      21.060000   -0.900104 ( -0.063955) 
  38   S  146       7.495000   -0.972611 ( -0.149981) 
  38   S  147       2.797000   -0.394042 ( -0.127262) 
  38   S  148       0.521500    0.478394 (  0.544529) 

  39   S  149       0.159600    0.179964 (  1.000000) 

  40   P  150       9.439000    1.343737 (  0.038109) 
  40   P  151       2.002000    1.063168 (  0.209480) 
  40   P  152       0.545600    0.508232 (  0.508557) 

  41   P  153       0.151700    0.134950 (  1.000000) 

  42   D  154       0.550000    0.578155 (  1.000000) 

 C12       

  43   S  155    6665.000000    0.363584 (  0.000692) 
  43   S  156    1000.000000    0.674986 (  0.005329) 
  43   S  157     228.000000    1.131620 (  0.027077) 
  43   S  158      64.710000    1.653009 (  0.101718) 
  43   S  159      21.060000    1.923821 (  0.274740) 
  43   S  160       7.495000    1.447278 (  0.448564) 
  43   S  161       2.797000    0.439163 (  0.285074) 
  43   S  162       0.521500    0.006646 (  0.015204) 

  44   S  163    6665.000000   -0.154180 ( -0.000146) 
  44   S  164    1000.000000   -0.293785 ( -0.001154) 
  44   S  165     228.000000   -0.480896 ( -0.005725) 
  44   S  166      64.710000   -0.761434 ( -0.023312) 
  44   S  167      21.060000   -0.900104 ( -0.063955) 
  44   S  168       7.495000   -0.972611 ( -0.149981) 
  44   S  169       2.797000   -0.394042 ( -0.127262) 
  44   S  170       0.521500    0.478394 (  0.544529) 

  45   S  171       0.159600    0.179964 (  1.000000) 

  46   P  172       9.439000    1.343737 (  0.038109) 
  46   P  173       2.002000    1.063168 (  0.209480) 
  46   P  174       0.545600    0.508232 (  0.508557) 

  47   P  175       0.151700    0.134950 (  1.000000) 

  48   D  176       0.550000    0.578155 (  1.000000) 

 C13       

  49   S  177    6665.000000    0.363584 (  0.000692) 
  49   S  178    1000.000000    0.674986 (  0.005329) 
  49   S  179     228.000000    1.131620 (  0.027077) 
  49   S  180      64.710000    1.653009 (  0.101718) 
  49   S  181      21.060000    1.923821 (  0.274740) 
  49   S  182       7.495000    1.447278 (  0.448564) 
  49   S  183       2.797000    0.439163 (  0.285074) 
  49   S  184       0.521500    0.006646 (  0.015204) 

  50   S  185    6665.000000   -0.154180 ( -0.000146) 
  50   S  186    1000.000000   -0.293785 ( -0.001154) 
  50   S  187     228.000000   -0.480896 ( -0.005725) 
  50   S  188      64.710000   -0.761434 ( -0.023312) 
  50   S  189      21.060000   -0.900104 ( -0.063955) 
  50   S  190       7.495000   -0.972611 ( -0.149981) 
  50   S  191       2.797000   -0.394042 ( -0.127262) 
  50   S  192       0.521500    0.478394 (  0.544529) 

  51   S  193       0.159600    0.179964 (  1.000000) 

  52   P  194       9.439000    1.343737 (  0.038109) 
  52   P  195       2.002000    1.063168 (  0.209480) 
  52   P  196       0.545600    0.508232 (  0.508557) 

  53   P  197       0.151700    0.134950 (  1.000000) 

  54   D  198       0.550000    0.578155 (  1.000000) 

 C14       

  55   S  199    6665.000000    0.363584 (  0.000692) 
  55   S  200    1000.000000    0.674986 (  0.005329) 
  55   S  201     228.000000    1.131620 (  0.027077) 
  55   S  202      64.710000    1.653009 (  0.101718) 
  55   S  203      21.060000    1.923821 (  0.274740) 
  55   S  204       7.495000    1.447278 (  0.448564) 
  55   S  205       2.797000    0.439163 (  0.285074) 
  55   S  206       0.521500    0.006646 (  0.015204) 

  56   S  207    6665.000000   -0.154180 ( -0.000146) 
  56   S  208    1000.000000   -0.293785 ( -0.001154) 
  56   S  209     228.000000   -0.480896 ( -0.005725) 
  56   S  210      64.710000   -0.761434 ( -0.023312) 
  56   S  211      21.060000   -0.900104 ( -0.063955) 
  56   S  212       7.495000   -0.972611 ( -0.149981) 
  56   S  213       2.797000   -0.394042 ( -0.127262) 
  56   S  214       0.521500    0.478394 (  0.544529) 

  57   S  215       0.159600    0.179964 (  1.000000) 

  58   P  216       9.439000    1.343737 (  0.038109) 
  58   P  217       2.002000    1.063168 (  0.209480) 
  58   P  218       0.545600    0.508232 (  0.508557) 

  59   P  219       0.151700    0.134950 (  1.000000) 

  60   D  220       0.550000    0.578155 (  1.000000) 

 C15       

  61   S  221    6665.000000    0.363584 (  0.000692) 
  61   S  222    1000.000000    0.674986 (  0.005329) 
  61   S  223     228.000000    1.131620 (  0.027077) 
  61   S  224      64.710000    1.653009 (  0.101718) 
  61   S  225      21.060000    1.923821 (  0.274740) 
  61   S  226       7.495000    1.447278 (  0.448564) 
  61   S  227       2.797000    0.439163 (  0.285074) 
  61   S  228       0.521500    0.006646 (  0.015204) 

  62   S  229    6665.000000   -0.154180 ( -0.000146) 
  62   S  230    1000.000000   -0.293785 ( -0.001154) 
  62   S  231     228.000000   -0.480896 ( -0.005725) 
  62   S  232      64.710000   -0.761434 ( -0.023312) 
  62   S  233      21.060000   -0.900104 ( -0.063955) 
  62   S  234       7.495000   -0.972611 ( -0.149981) 
  62   S  235       2.797000   -0.394042 ( -0.127262) 
  62   S  236       0.521500    0.478394 (  0.544529) 

  63   S  237       0.159600    0.179964 (  1.000000) 

  64   P  238       9.439000    1.343737 (  0.038109) 
  64   P  239       2.002000    1.063168 (  0.209480) 
  64   P  240       0.545600    0.508232 (  0.508557) 

  65   P  241       0.151700    0.134950 (  1.000000) 

  66   D  242       0.550000    0.578155 (  1.000000) 

 C19       

  67   S  243    6665.000000    0.363584 (  0.000692) 
  67   S  244    1000.000000    0.674986 (  0.005329) 
  67   S  245     228.000000    1.131620 (  0.027077) 
  67   S  246      64.710000    1.653009 (  0.101718) 
  67   S  247      21.060000    1.923821 (  0.274740) 
  67   S  248       7.495000    1.447278 (  0.448564) 
  67   S  249       2.797000    0.439163 (  0.285074) 
  67   S  250       0.521500    0.006646 (  0.015204) 

  68   S  251    6665.000000   -0.154180 ( -0.000146) 
  68   S  252    1000.000000   -0.293785 ( -0.001154) 
  68   S  253     228.000000   -0.480896 ( -0.005725) 
  68   S  254      64.710000   -0.761434 ( -0.023312) 
  68   S  255      21.060000   -0.900104 ( -0.063955) 
  68   S  256       7.495000   -0.972611 ( -0.149981) 
  68   S  257       2.797000   -0.394042 ( -0.127262) 
  68   S  258       0.521500    0.478394 (  0.544529) 

  69   S  259       0.159600    0.179964 (  1.000000) 

  70   P  260       9.439000    1.343737 (  0.038109) 
  70   P  261       2.002000    1.063168 (  0.209480) 
  70   P  262       0.545600    0.508232 (  0.508557) 

  71   P  263       0.151700    0.134950 (  1.000000) 

  72   D  264       0.550000    0.578155 (  1.000000) 

 C20       

  73   S  265    6665.000000    0.363584 (  0.000692) 
  73   S  266    1000.000000    0.674986 (  0.005329) 
  73   S  267     228.000000    1.131620 (  0.027077) 
  73   S  268      64.710000    1.653009 (  0.101718) 
  73   S  269      21.060000    1.923821 (  0.274740) 
  73   S  270       7.495000    1.447278 (  0.448564) 
  73   S  271       2.797000    0.439163 (  0.285074) 
  73   S  272       0.521500    0.006646 (  0.015204) 

  74   S  273    6665.000000   -0.154180 ( -0.000146) 
  74   S  274    1000.000000   -0.293785 ( -0.001154) 
  74   S  275     228.000000   -0.480896 ( -0.005725) 
  74   S  276      64.710000   -0.761434 ( -0.023312) 
  74   S  277      21.060000   -0.900104 ( -0.063955) 
  74   S  278       7.495000   -0.972611 ( -0.149981) 
  74   S  279       2.797000   -0.394042 ( -0.127262) 
  74   S  280       0.521500    0.478394 (  0.544529) 

  75   S  281       0.159600    0.179964 (  1.000000) 

  76   P  282       9.439000    1.343737 (  0.038109) 
  76   P  283       2.002000    1.063168 (  0.209480) 
  76   P  284       0.545600    0.508232 (  0.508557) 

  77   P  285       0.151700    0.134950 (  1.000000) 

  78   D  286       0.550000    0.578155 (  1.000000) 

 NZ        

  79   S  287    9046.000000    0.462501 (  0.000700) 
  79   S  288    1357.000000    0.858254 (  0.005389) 
  79   S  289     309.300000    1.439804 (  0.027406) 
  79   S  290      87.730000    2.107380 (  0.103207) 
  79   S  291      28.560000    2.452811 (  0.278723) 
  79   S  292      10.210000    1.824917 (  0.448540) 
  79   S  293       3.838000    0.543460 (  0.278238) 
  79   S  294       0.746600    0.008834 (  0.015440) 

  80   S  295    9046.000000   -0.201622 ( -0.000153) 
  80   S  296    1357.000000   -0.383713 ( -0.001208) 
  80   S  297     309.300000   -0.627858 ( -0.005992) 
  80   S  298      87.730000   -0.999565 ( -0.024544) 
  80   S  299      28.560000   -1.184031 ( -0.067459) 
  80   S  300      10.210000   -1.282759 ( -0.158078) 
  80   S  301       3.838000   -0.474614 ( -0.121831) 
  80   S  302       0.746600    0.626463 (  0.549003) 

  81   S  303       0.224800    0.232679 (  1.000000) 

  82   P  304      13.550000    2.182837 (  0.039919) 
  82   P  305       2.917000    1.741350 (  0.217169) 
  82   P  306       0.797300    0.808698 (  0.510319) 

  83   P  307       0.218500    0.212939 (  1.000000) 

  84   D  308       0.817000    1.155575 (  1.000000) 

 H53       

  85   S  309      13.010000    0.163548 (  0.019685) 
  85   S  310       1.962000    0.277418 (  0.137977) 
  85   S  311       0.444600    0.315749 (  0.478148) 

  86   S  312       0.122000    0.147123 (  1.000000) 

  87   P  313       0.727000    0.956881 (  1.000000) 

 H55       

  88   S  314      13.010000    0.163548 (  0.019685) 
  88   S  315       1.962000    0.277418 (  0.137977) 
  88   S  316       0.444600    0.315749 (  0.478148) 

  89   S  317       0.122000    0.147123 (  1.000000) 

  90   P  318       0.727000    0.956881 (  1.000000) 

 H57       

  91   S  319      13.010000    0.163548 (  0.019685) 
  91   S  320       1.962000    0.277418 (  0.137977) 
  91   S  321       0.444600    0.315749 (  0.478148) 

  92   S  322       0.122000    0.147123 (  1.000000) 

  93   P  323       0.727000    0.956881 (  1.000000) 

 H59       

  94   S  324      13.010000    0.163548 (  0.019685) 
  94   S  325       1.962000    0.277418 (  0.137977) 
  94   S  326       0.444600    0.315749 (  0.478148) 

  95   S  327       0.122000    0.147123 (  1.000000) 

  96   P  328       0.727000    0.956881 (  1.000000) 

 H61       

  97   S  329      13.010000    0.163548 (  0.019685) 
  97   S  330       1.962000    0.277418 (  0.137977) 
  97   S  331       0.444600    0.315749 (  0.478148) 

  98   S  332       0.122000    0.147123 (  1.000000) 

  99   P  333       0.727000    0.956881 (  1.000000) 

 H63       

 100   S  334      13.010000    0.163548 (  0.019685) 
 100   S  335       1.962000    0.277418 (  0.137977) 
 100   S  336       0.444600    0.315749 (  0.478148) 

 101   S  337       0.122000    0.147123 (  1.000000) 

 102   P  338       0.727000    0.956881 (  1.000000) 

 H65       

 103   S  339      13.010000    0.163548 (  0.019685) 
 103   S  340       1.962000    0.277418 (  0.137977) 
 103   S  341       0.444600    0.315749 (  0.478148) 

 104   S  342       0.122000    0.147123 (  1.000000) 

 105   P  343       0.727000    0.956881 (  1.000000) 

 H38       

 106   S  344      13.010000    0.163548 (  0.019685) 
 106   S  345       1.962000    0.277418 (  0.137977) 
 106   S  346       0.444600    0.315749 (  0.478148) 

 107   S  347       0.122000    0.147123 (  1.000000) 

 108   P  348       0.727000    0.956881 (  1.000000) 

 H85       

 109   S  349      13.010000    0.163548 (  0.019685) 
 109   S  350       1.962000    0.277418 (  0.137977) 
 109   S  351       0.444600    0.315749 (  0.478148) 

 110   S  352       0.122000    0.147123 (  1.000000) 

 111   P  353       0.727000    0.956881 (  1.000000) 

 H87       

 112   S  354      13.010000    0.163548 (  0.019685) 
 112   S  355       1.962000    0.277418 (  0.137977) 
 112   S  356       0.444600    0.315749 (  0.478148) 

 113   S  357       0.122000    0.147123 (  1.000000) 

 114   P  358       0.727000    0.956881 (  1.000000) 

 H89       

 115   S  359      13.010000    0.163548 (  0.019685) 
 115   S  360       1.962000    0.277418 (  0.137977) 
 115   S  361       0.444600    0.315749 (  0.478148) 

 116   S  362       0.122000    0.147123 (  1.000000) 

 117   P  363       0.727000    0.956881 (  1.000000) 

 H91       

 118   S  364      13.010000    0.163548 (  0.019685) 
 118   S  365       1.962000    0.277418 (  0.137977) 
 118   S  366       0.444600    0.315749 (  0.478148) 

 119   S  367       0.122000    0.147123 (  1.000000) 

 120   P  368       0.727000    0.956881 (  1.000000) 

 H93       

 121   S  369      13.010000    0.163548 (  0.019685) 
 121   S  370       1.962000    0.277418 (  0.137977) 
 121   S  371       0.444600    0.315749 (  0.478148) 

 122   S  372       0.122000    0.147123 (  1.000000) 

 123   P  373       0.727000    0.956881 (  1.000000) 

 H95       

 124   S  374      13.010000    0.163548 (  0.019685) 
 124   S  375       1.962000    0.277418 (  0.137977) 
 124   S  376       0.444600    0.315749 (  0.478148) 

 125   S  377       0.122000    0.147123 (  1.000000) 

 126   P  378       0.727000    0.956881 (  1.000000) 

 C1        

 127   S  379    6665.000000    0.363584 (  0.000692) 
 127   S  380    1000.000000    0.674986 (  0.005329) 
 127   S  381     228.000000    1.131620 (  0.027077) 
 127   S  382      64.710000    1.653009 (  0.101718) 
 127   S  383      21.060000    1.923821 (  0.274740) 
 127   S  384       7.495000    1.447278 (  0.448564) 
 127   S  385       2.797000    0.439163 (  0.285074) 
 127   S  386       0.521500    0.006646 (  0.015204) 

 128   S  387    6665.000000   -0.154180 ( -0.000146) 
 128   S  388    1000.000000   -0.293785 ( -0.001154) 
 128   S  389     228.000000   -0.480896 ( -0.005725) 
 128   S  390      64.710000   -0.761434 ( -0.023312) 
 128   S  391      21.060000   -0.900104 ( -0.063955) 
 128   S  392       7.495000   -0.972611 ( -0.149981) 
 128   S  393       2.797000   -0.394042 ( -0.127262) 
 128   S  394       0.521500    0.478394 (  0.544529) 

 129   S  395       0.159600    0.179964 (  1.000000) 

 130   P  396       9.439000    1.343737 (  0.038109) 
 130   P  397       2.002000    1.063168 (  0.209480) 
 130   P  398       0.545600    0.508232 (  0.508557) 

 131   P  399       0.151700    0.134950 (  1.000000) 

 132   D  400       0.550000    0.578155 (  1.000000) 

 C4        

 133   S  401    6665.000000    0.363584 (  0.000692) 
 133   S  402    1000.000000    0.674986 (  0.005329) 
 133   S  403     228.000000    1.131620 (  0.027077) 
 133   S  404      64.710000    1.653009 (  0.101718) 
 133   S  405      21.060000    1.923821 (  0.274740) 
 133   S  406       7.495000    1.447278 (  0.448564) 
 133   S  407       2.797000    0.439163 (  0.285074) 
 133   S  408       0.521500    0.006646 (  0.015204) 

 134   S  409    6665.000000   -0.154180 ( -0.000146) 
 134   S  410    1000.000000   -0.293785 ( -0.001154) 
 134   S  411     228.000000   -0.480896 ( -0.005725) 
 134   S  412      64.710000   -0.761434 ( -0.023312) 
 134   S  413      21.060000   -0.900104 ( -0.063955) 
 134   S  414       7.495000   -0.972611 ( -0.149981) 
 134   S  415       2.797000   -0.394042 ( -0.127262) 
 134   S  416       0.521500    0.478394 (  0.544529) 

 135   S  417       0.159600    0.179964 (  1.000000) 

 136   P  418       9.439000    1.343737 (  0.038109) 
 136   P  419       2.002000    1.063168 (  0.209480) 
 136   P  420       0.545600    0.508232 (  0.508557) 

 137   P  421       0.151700    0.134950 (  1.000000) 

 138   D  422       0.550000    0.578155 (  1.000000) 

 C18       

 139   S  423    6665.000000    0.363584 (  0.000692) 
 139   S  424    1000.000000    0.674986 (  0.005329) 
 139   S  425     228.000000    1.131620 (  0.027077) 
 139   S  426      64.710000    1.653009 (  0.101718) 
 139   S  427      21.060000    1.923821 (  0.274740) 
 139   S  428       7.495000    1.447278 (  0.448564) 
 139   S  429       2.797000    0.439163 (  0.285074) 
 139   S  430       0.521500    0.006646 (  0.015204) 

 140   S  431    6665.000000   -0.154180 ( -0.000146) 
 140   S  432    1000.000000   -0.293785 ( -0.001154) 
 140   S  433     228.000000   -0.480896 ( -0.005725) 
 140   S  434      64.710000   -0.761434 ( -0.023312) 
 140   S  435      21.060000   -0.900104 ( -0.063955) 
 140   S  436       7.495000   -0.972611 ( -0.149981) 
 140   S  437       2.797000   -0.394042 ( -0.127262) 
 140   S  438       0.521500    0.478394 (  0.544529) 

 141   S  439       0.159600    0.179964 (  1.000000) 

 142   P  440       9.439000    1.343737 (  0.038109) 
 142   P  441       2.002000    1.063168 (  0.209480) 
 142   P  442       0.545600    0.508232 (  0.508557) 

 143   P  443       0.151700    0.134950 (  1.000000) 

 144   D  444       0.550000    0.578155 (  1.000000) 

 C32       

 145   S  445    6665.000000    0.363584 (  0.000692) 
 145   S  446    1000.000000    0.674986 (  0.005329) 
 145   S  447     228.000000    1.131620 (  0.027077) 
 145   S  448      64.710000    1.653009 (  0.101718) 
 145   S  449      21.060000    1.923821 (  0.274740) 
 145   S  450       7.495000    1.447278 (  0.448564) 
 145   S  451       2.797000    0.439163 (  0.285074) 
 145   S  452       0.521500    0.006646 (  0.015204) 

 146   S  453    6665.000000   -0.154180 ( -0.000146) 
 146   S  454    1000.000000   -0.293785 ( -0.001154) 
 146   S  455     228.000000   -0.480896 ( -0.005725) 
 146   S  456      64.710000   -0.761434 ( -0.023312) 
 146   S  457      21.060000   -0.900104 ( -0.063955) 
 146   S  458       7.495000   -0.972611 ( -0.149981) 
 146   S  459       2.797000   -0.394042 ( -0.127262) 
 146   S  460       0.521500    0.478394 (  0.544529) 

 147   S  461       0.159600    0.179964 (  1.000000) 

 148   P  462       9.439000    1.343737 (  0.038109) 
 148   P  463       2.002000    1.063168 (  0.209480) 
 148   P  464       0.545600    0.508232 (  0.508557) 

 149   P  465       0.151700    0.134950 (  1.000000) 

 150   D  466       0.550000    0.578155 (  1.000000) 

 C2        

 151   S  467    6665.000000    0.363584 (  0.000692) 
 151   S  468    1000.000000    0.674986 (  0.005329) 
 151   S  469     228.000000    1.131620 (  0.027077) 
 151   S  470      64.710000    1.653009 (  0.101718) 
 151   S  471      21.060000    1.923821 (  0.274740) 
 151   S  472       7.495000    1.447278 (  0.448564) 
 151   S  473       2.797000    0.439163 (  0.285074) 
 151   S  474       0.521500    0.006646 (  0.015204) 

 152   S  475    6665.000000   -0.154180 ( -0.000146) 
 152   S  476    1000.000000   -0.293785 ( -0.001154) 
 152   S  477     228.000000   -0.480896 ( -0.005725) 
 152   S  478      64.710000   -0.761434 ( -0.023312) 
 152   S  479      21.060000   -0.900104 ( -0.063955) 
 152   S  480       7.495000   -0.972611 ( -0.149981) 
 152   S  481       2.797000   -0.394042 ( -0.127262) 
 152   S  482       0.521500    0.478394 (  0.544529) 

 153   S  483       0.159600    0.179964 (  1.000000) 

 154   P  484       9.439000    1.343737 (  0.038109) 
 154   P  485       2.002000    1.063168 (  0.209480) 
 154   P  486       0.545600    0.508232 (  0.508557) 

 155   P  487       0.151700    0.134950 (  1.000000) 

 156   D  488       0.550000    0.578155 (  1.000000) 

 C3        

 157   S  489    6665.000000    0.363584 (  0.000692) 
 157   S  490    1000.000000    0.674986 (  0.005329) 
 157   S  491     228.000000    1.131620 (  0.027077) 
 157   S  492      64.710000    1.653009 (  0.101718) 
 157   S  493      21.060000    1.923821 (  0.274740) 
 157   S  494       7.495000    1.447278 (  0.448564) 
 157   S  495       2.797000    0.439163 (  0.285074) 
 157   S  496       0.521500    0.006646 (  0.015204) 

 158   S  497    6665.000000   -0.154180 ( -0.000146) 
 158   S  498    1000.000000   -0.293785 ( -0.001154) 
 158   S  499     228.000000   -0.480896 ( -0.005725) 
 158   S  500      64.710000   -0.761434 ( -0.023312) 
 158   S  501      21.060000   -0.900104 ( -0.063955) 
 158   S  502       7.495000   -0.972611 ( -0.149981) 
 158   S  503       2.797000   -0.394042 ( -0.127262) 
 158   S  504       0.521500    0.478394 (  0.544529) 

 159   S  505       0.159600    0.179964 (  1.000000) 

 160   P  506       9.439000    1.343737 (  0.038109) 
 160   P  507       2.002000    1.063168 (  0.209480) 
 160   P  508       0.545600    0.508232 (  0.508557) 

 161   P  509       0.151700    0.134950 (  1.000000) 

 162   D  510       0.550000    0.578155 (  1.000000) 

 C16       

 163   S  511    6665.000000    0.363584 (  0.000692) 
 163   S  512    1000.000000    0.674986 (  0.005329) 
 163   S  513     228.000000    1.131620 (  0.027077) 
 163   S  514      64.710000    1.653009 (  0.101718) 
 163   S  515      21.060000    1.923821 (  0.274740) 
 163   S  516       7.495000    1.447278 (  0.448564) 
 163   S  517       2.797000    0.439163 (  0.285074) 
 163   S  518       0.521500    0.006646 (  0.015204) 

 164   S  519    6665.000000   -0.154180 ( -0.000146) 
 164   S  520    1000.000000   -0.293785 ( -0.001154) 
 164   S  521     228.000000   -0.480896 ( -0.005725) 
 164   S  522      64.710000   -0.761434 ( -0.023312) 
 164   S  523      21.060000   -0.900104 ( -0.063955) 
 164   S  524       7.495000   -0.972611 ( -0.149981) 
 164   S  525       2.797000   -0.394042 ( -0.127262) 
 164   S  526       0.521500    0.478394 (  0.544529) 

 165   S  527       0.159600    0.179964 (  1.000000) 

 166   P  528       9.439000    1.343737 (  0.038109) 
 166   P  529       2.002000    1.063168 (  0.209480) 
 166   P  530       0.545600    0.508232 (  0.508557) 

 167   P  531       0.151700    0.134950 (  1.000000) 

 168   D  532       0.550000    0.578155 (  1.000000) 

 C17       

 169   S  533    6665.000000    0.363584 (  0.000692) 
 169   S  534    1000.000000    0.674986 (  0.005329) 
 169   S  535     228.000000    1.131620 (  0.027077) 
 169   S  536      64.710000    1.653009 (  0.101718) 
 169   S  537      21.060000    1.923821 (  0.274740) 
 169   S  538       7.495000    1.447278 (  0.448564) 
 169   S  539       2.797000    0.439163 (  0.285074) 
 169   S  540       0.521500    0.006646 (  0.015204) 

 170   S  541    6665.000000   -0.154180 ( -0.000146) 
 170   S  542    1000.000000   -0.293785 ( -0.001154) 
 170   S  543     228.000000   -0.480896 ( -0.005725) 
 170   S  544      64.710000   -0.761434 ( -0.023312) 
 170   S  545      21.060000   -0.900104 ( -0.063955) 
 170   S  546       7.495000   -0.972611 ( -0.149981) 
 170   S  547       2.797000   -0.394042 ( -0.127262) 
 170   S  548       0.521500    0.478394 (  0.544529) 

 171   S  549       0.159600    0.179964 (  1.000000) 

 172   P  550       9.439000    1.343737 (  0.038109) 
 172   P  551       2.002000    1.063168 (  0.209480) 
 172   P  552       0.545600    0.508232 (  0.508557) 

 173   P  553       0.151700    0.134950 (  1.000000) 

 174   D  554       0.550000    0.578155 (  1.000000) 

 H41       

 175   S  555      13.010000    0.163548 (  0.019685) 
 175   S  556       1.962000    0.277418 (  0.137977) 
 175   S  557       0.444600    0.315749 (  0.478148) 

 176   S  558       0.122000    0.147123 (  1.000000) 

 177   P  559       0.727000    0.956881 (  1.000000) 

 H43       

 178   S  560      13.010000    0.163548 (  0.019685) 
 178   S  561       1.962000    0.277418 (  0.137977) 
 178   S  562       0.444600    0.315749 (  0.478148) 

 179   S  563       0.122000    0.147123 (  1.000000) 

 180   P  564       0.727000    0.956881 (  1.000000) 

 H45       

 181   S  565      13.010000    0.163548 (  0.019685) 
 181   S  566       1.962000    0.277418 (  0.137977) 
 181   S  567       0.444600    0.315749 (  0.478148) 

 182   S  568       0.122000    0.147123 (  1.000000) 

 183   P  569       0.727000    0.956881 (  1.000000) 

 H47       

 184   S  570      13.010000    0.163548 (  0.019685) 
 184   S  571       1.962000    0.277418 (  0.137977) 
 184   S  572       0.444600    0.315749 (  0.478148) 

 185   S  573       0.122000    0.147123 (  1.000000) 

 186   P  574       0.727000    0.956881 (  1.000000) 

 H49       

 187   S  575      13.010000    0.163548 (  0.019685) 
 187   S  576       1.962000    0.277418 (  0.137977) 
 187   S  577       0.444600    0.315749 (  0.478148) 

 188   S  578       0.122000    0.147123 (  1.000000) 

 189   P  579       0.727000    0.956881 (  1.000000) 

 H51       

 190   S  580      13.010000    0.163548 (  0.019685) 
 190   S  581       1.962000    0.277418 (  0.137977) 
 190   S  582       0.444600    0.315749 (  0.478148) 

 191   S  583       0.122000    0.147123 (  1.000000) 

 192   P  584       0.727000    0.956881 (  1.000000) 

 H67       

 193   S  585      13.010000    0.163548 (  0.019685) 
 193   S  586       1.962000    0.277418 (  0.137977) 
 193   S  587       0.444600    0.315749 (  0.478148) 

 194   S  588       0.122000    0.147123 (  1.000000) 

 195   P  589       0.727000    0.956881 (  1.000000) 

 H69       

 196   S  590      13.010000    0.163548 (  0.019685) 
 196   S  591       1.962000    0.277418 (  0.137977) 
 196   S  592       0.444600    0.315749 (  0.478148) 

 197   S  593       0.122000    0.147123 (  1.000000) 

 198   P  594       0.727000    0.956881 (  1.000000) 

 H71       

 199   S  595      13.010000    0.163548 (  0.019685) 
 199   S  596       1.962000    0.277418 (  0.137977) 
 199   S  597       0.444600    0.315749 (  0.478148) 

 200   S  598       0.122000    0.147123 (  1.000000) 

 201   P  599       0.727000    0.956881 (  1.000000) 

 H73       

 202   S  600      13.010000    0.163548 (  0.019685) 
 202   S  601       1.962000    0.277418 (  0.137977) 
 202   S  602       0.444600    0.315749 (  0.478148) 

 203   S  603       0.122000    0.147123 (  1.000000) 

 204   P  604       0.727000    0.956881 (  1.000000) 

 H75       

 205   S  605      13.010000    0.163548 (  0.019685) 
 205   S  606       1.962000    0.277418 (  0.137977) 
 205   S  607       0.444600    0.315749 (  0.478148) 

 206   S  608       0.122000    0.147123 (  1.000000) 

 207   P  609       0.727000    0.956881 (  1.000000) 

 H77       

 208   S  610      13.010000    0.163548 (  0.019685) 
 208   S  611       1.962000    0.277418 (  0.137977) 
 208   S  612       0.444600    0.315749 (  0.478148) 

 209   S  613       0.122000    0.147123 (  1.000000) 

 210   P  614       0.727000    0.956881 (  1.000000) 

 H79       

 211   S  615      13.010000    0.163548 (  0.019685) 
 211   S  616       1.962000    0.277418 (  0.137977) 
 211   S  617       0.444600    0.315749 (  0.478148) 

 212   S  618       0.122000    0.147123 (  1.000000) 

 213   P  619       0.727000    0.956881 (  1.000000) 

 H81       

 214   S  620      13.010000    0.163548 (  0.019685) 
 214   S  621       1.962000    0.277418 (  0.137977) 
 214   S  622       0.444600    0.315749 (  0.478148) 

 215   S  623       0.122000    0.147123 (  1.000000) 

 216   P  624       0.727000    0.956881 (  1.000000) 

 H83       

 217   S  625      13.010000    0.163548 (  0.019685) 
 217   S  626       1.962000    0.277418 (  0.137977) 
 217   S  627       0.444600    0.315749 (  0.478148) 

 218   S  628       0.122000    0.147123 (  1.000000) 

 219   P  629       0.727000    0.956881 (  1.000000) 

 C30       

 220   S  630    6665.000000    0.363584 (  0.000692) 
 220   S  631    1000.000000    0.674986 (  0.005329) 
 220   S  632     228.000000    1.131620 (  0.027077) 
 220   S  633      64.710000    1.653009 (  0.101718) 
 220   S  634      21.060000    1.923821 (  0.274740) 
 220   S  635       7.495000    1.447278 (  0.448564) 
 220   S  636       2.797000    0.439163 (  0.285074) 
 220   S  637       0.521500    0.006646 (  0.015204) 

 221   S  638    6665.000000   -0.154180 ( -0.000146) 
 221   S  639    1000.000000   -0.293785 ( -0.001154) 
 221   S  640     228.000000   -0.480896 ( -0.005725) 
 221   S  641      64.710000   -0.761434 ( -0.023312) 
 221   S  642      21.060000   -0.900104 ( -0.063955) 
 221   S  643       7.495000   -0.972611 ( -0.149981) 
 221   S  644       2.797000   -0.394042 ( -0.127262) 
 221   S  645       0.521500    0.478394 (  0.544529) 

 222   S  646       0.159600    0.179964 (  1.000000) 

 223   P  647       9.439000    1.343737 (  0.038109) 
 223   P  648       2.002000    1.063168 (  0.209480) 
 223   P  649       0.545600    0.508232 (  0.508557) 

 224   P  650       0.151700    0.134950 (  1.000000) 

 225   D  651       0.550000    0.578155 (  1.000000) 

 H10       

 226   S  652      13.010000    0.163548 (  0.019685) 
 226   S  653       1.962000    0.277418 (  0.137977) 
 226   S  654       0.444600    0.315749 (  0.478148) 

 227   S  655       0.122000    0.147123 (  1.000000) 

 228   P  656       0.727000    0.956881 (  1.000000) 

 H10       

 229   S  657      13.010000    0.163548 (  0.019685) 
 229   S  658       1.962000    0.277418 (  0.137977) 
 229   S  659       0.444600    0.315749 (  0.478148) 

 230   S  660       0.122000    0.147123 (  1.000000) 

 231   P  661       0.727000    0.956881 (  1.000000) 

 C31       

 232   S  662    6665.000000    0.363584 (  0.000692) 
 232   S  663    1000.000000    0.674986 (  0.005329) 
 232   S  664     228.000000    1.131620 (  0.027077) 
 232   S  665      64.710000    1.653009 (  0.101718) 
 232   S  666      21.060000    1.923821 (  0.274740) 
 232   S  667       7.495000    1.447278 (  0.448564) 
 232   S  668       2.797000    0.439163 (  0.285074) 
 232   S  669       0.521500    0.006646 (  0.015204) 

 233   S  670    6665.000000   -0.154180 ( -0.000146) 
 233   S  671    1000.000000   -0.293785 ( -0.001154) 
 233   S  672     228.000000   -0.480896 ( -0.005725) 
 233   S  673      64.710000   -0.761434 ( -0.023312) 
 233   S  674      21.060000   -0.900104 ( -0.063955) 
 233   S  675       7.495000   -0.972611 ( -0.149981) 
 233   S  676       2.797000   -0.394042 ( -0.127262) 
 233   S  677       0.521500    0.478394 (  0.544529) 

 234   S  678       0.159600    0.179964 (  1.000000) 

 235   P  679       9.439000    1.343737 (  0.038109) 
 235   P  680       2.002000    1.063168 (  0.209480) 
 235   P  681       0.545600    0.508232 (  0.508557) 

 236   P  682       0.151700    0.134950 (  1.000000) 

 237   D  683       0.550000    0.578155 (  1.000000) 

 H11       

 238   S  684      13.010000    0.163548 (  0.019685) 
 238   S  685       1.962000    0.277418 (  0.137977) 
 238   S  686       0.444600    0.315749 (  0.478148) 

 239   S  687       0.122000    0.147123 (  1.000000) 

 240   P  688       0.727000    0.956881 (  1.000000) 

 H11       

 241   S  689      13.010000    0.163548 (  0.019685) 
 241   S  690       1.962000    0.277418 (  0.137977) 
 241   S  691       0.444600    0.315749 (  0.478148) 

 242   S  692       0.122000    0.147123 (  1.000000) 

 243   P  693       0.727000    0.956881 (  1.000000) 

 C32       

 244   S  694    6665.000000    0.363584 (  0.000692) 
 244   S  695    1000.000000    0.674986 (  0.005329) 
 244   S  696     228.000000    1.131620 (  0.027077) 
 244   S  697      64.710000    1.653009 (  0.101718) 
 244   S  698      21.060000    1.923821 (  0.274740) 
 244   S  699       7.495000    1.447278 (  0.448564) 
 244   S  700       2.797000    0.439163 (  0.285074) 
 244   S  701       0.521500    0.006646 (  0.015204) 

 245   S  702    6665.000000   -0.154180 ( -0.000146) 
 245   S  703    1000.000000   -0.293785 ( -0.001154) 
 245   S  704     228.000000   -0.480896 ( -0.005725) 
 245   S  705      64.710000   -0.761434 ( -0.023312) 
 245   S  706      21.060000   -0.900104 ( -0.063955) 
 245   S  707       7.495000   -0.972611 ( -0.149981) 
 245   S  708       2.797000   -0.394042 ( -0.127262) 
 245   S  709       0.521500    0.478394 (  0.544529) 

 246   S  710       0.159600    0.179964 (  1.000000) 

 247   P  711       9.439000    1.343737 (  0.038109) 
 247   P  712       2.002000    1.063168 (  0.209480) 
 247   P  713       0.545600    0.508232 (  0.508557) 

 248   P  714       0.151700    0.134950 (  1.000000) 

 249   D  715       0.550000    0.578155 (  1.000000) 

 H11       

 250   S  716      13.010000    0.163548 (  0.019685) 
 250   S  717       1.962000    0.277418 (  0.137977) 
 250   S  718       0.444600    0.315749 (  0.478148) 

 251   S  719       0.122000    0.147123 (  1.000000) 

 252   P  720       0.727000    0.956881 (  1.000000) 

 H11       

 253   S  721      13.010000    0.163548 (  0.019685) 
 253   S  722       1.962000    0.277418 (  0.137977) 
 253   S  723       0.444600    0.315749 (  0.478148) 

 254   S  724       0.122000    0.147123 (  1.000000) 

 255   P  725       0.727000    0.956881 (  1.000000) 

 H12       

 256   S  726      13.010000    0.163548 (  0.019685) 
 256   S  727       1.962000    0.277418 (  0.137977) 
 256   S  728       0.444600    0.315749 (  0.478148) 

 257   S  729       0.122000    0.147123 (  1.000000) 

 258   P  730       0.727000    0.956881 (  1.000000) 

 H12       

 259   S  731      13.010000    0.163548 (  0.019685) 
 259   S  732       1.962000    0.277418 (  0.137977) 
 259   S  733       0.444600    0.315749 (  0.478148) 

 260   S  734       0.122000    0.147123 (  1.000000) 

 261   P  735       0.727000    0.956881 (  1.000000) 

 H12       

 262   S  736      13.010000    0.163548 (  0.019685) 
 262   S  737       1.962000    0.277418 (  0.137977) 
 262   S  738       0.444600    0.315749 (  0.478148) 

 263   S  739       0.122000    0.147123 (  1.000000) 

 264   P  740       0.727000    0.956881 (  1.000000) 

 TOTAL NUMBER OF SHELLS              =  264
 TOTAL NUMBER OF BASIS FUNCTIONS     =  565
 NUMBER OF ELECTRONS                 =  188
 CHARGE OF MOLECULE                  =    1
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =   94
 NUMBER OF OCCUPIED ORBITALS (BETA ) =   94
 TOTAL NUMBER OF ATOMS               =   63
 THE NUCLEAR REPULSION ENERGY IS     1947.7992992126
 TOTAL NUMBER OF CONTAMINANTS DROPPED=   25


     $CONTRL OPTIONS
     ---------------
     SCFTYP=MCSCF        RUNTYP=ENERGY       EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       1     MAXIT =      30
     NPRINT=      -5     IREST =       0     COORD =UNIQUE  
     ECP   =NONE         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =      10     NZVAR =       0
     NOSYM =       0     INTTYP=HONDO        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       F     FRIEND=             CITYP =NONE    
     DFTTYP=NONE    

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY= 30000000     TIMLIM=  6000000.0 SEC.
     COREFL=       F     PTIME =        F     XDR   =       F
     BALTYP=LOOP    

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

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


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

 ATTENTION! AO INTEGRALS WILL BE PACKED.
 THRESHOLD FOR PACKING PKTHR =  0.10000000D-02

     -------------------------------
     INTEGRAL TRANSFORMATION OPTIONS
     -------------------------------
     NWORD  =       0     CUTTRF = 1.0E-09
     MPTRAN =       2     DIRTRF =       T
     AOINTS =DUP          IREST  =       0

          ----------------------
          MCSCF INPUT PARAMETERS
          ----------------------
 CONVERGER SELECTION: FOCAS = F  SOSCF = T  FULLNR = F  QUD = F
 SECULAR EQUATION METHOD CISTEP = ALDET   
 --- GENERAL INPUT OPTIONS:
 MAXIT =     100  MICIT =       5  ACURCY= 1.000E-05
 DAMP  =   0.000  CANONC=       T  ENGTOL= 1.000E-10
 EKT   =       F  NPUNCH=       2  NWORD =         0
 --- INPUT FOR SOSCF CONVERGER:
 FORS  =       T  NOFO  =       0

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   = 565

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

 CPU        TIME:   STEP =      2.22 ,  TOTAL =        2.5 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      2.28 ,  TOTAL =        2.3 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     97.20%,  TOTAL =     110.89%
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      3.36 ,  TOTAL =        5.9 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      3.38 ,  TOTAL =        5.7 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =     99.53%,  TOTAL =     104.11%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =MOREAD            NORB  =     540          NORDER=       0
          MIX   =       F          PRTMO =       F          SYMDEN=       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05

 INITIAL GUESS ORBITALS GENERATED BY MOREAD   ROUTINE.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    94 ORBITALS ARE OCCUPIED (   25 CORE ORBITALS).
     1=A        2=A        3=A        4=A        5=A        6=A        7=A   
     8=A        9=A       10=A       11=A       12=A       13=A       14=A   
    15=A       16=A       17=A       18=A       19=A       20=A       21=A   
    22=A       23=A       24=A       25=A       26=A       27=A       28=A   
    29=A       30=A       31=A       32=A       33=A       34=A       35=A   
    36=A       37=A       38=A       39=A       40=A       41=A       42=A   
    43=A       44=A       45=A       46=A       47=A       48=A       49=A   
    50=A       51=A       52=A       53=A       54=A       55=A       56=A   
    57=A       58=A       59=A       60=A       61=A       62=A       63=A   
    64=A       65=A       66=A       67=A       68=A       69=A       70=A   
    71=A       72=A       73=A       74=A       75=A       76=A       77=A   
    78=A       79=A       80=A       81=A       82=A       83=A       84=A   
    85=A       86=A       87=A       88=A       89=A       90=A       91=A   
    92=A       93=A       94=A       95=A       96=A       97=A       98=A   
    99=A      100=A      101=A      102=A      103=A      104=A      105=A   
   106=A      107=A      108=A      109=A      110=A      111=A      112=A   
   113=A      114=A      115=A      116=A      117=A      118=A      119=A   
   120=A      121=A      122=A      123=A      124=A      125=A      126=A   
   127=A      128=A      129=A      130=A      131=A      132=A      133=A   
   134=A      135=A      136=A      137=A      138=A      139=A      140=A   
   141=A      142=A      143=A      144=A      145=A      146=A      147=A   
   148=A      149=A      150=A      151=A      152=A      153=A      154=A   
   155=A      156=A      157=A      158=A      159=A      160=A      161=A   
   162=A      163=A      164=A      165=A      166=A      167=A      168=A   
   169=A      170=A      171=A      172=A      173=A      174=A      175=A   
   176=A      177=A      178=A      179=A      180=A      181=A      182=A   
   183=A      184=A      185=A      186=A      187=A      188=A      189=A   
   190=A      191=A      192=A      193=A      194=A      195=A      196=A   
   197=A      198=A      199=A      200=A      201=A      202=A      203=A   
   204=A      205=A      206=A      207=A      208=A      209=A      210=A   
   211=A      212=A      213=A      214=A      215=A      216=A      217=A   
   218=A      219=A      220=A      221=A      222=A      223=A      224=A   
   225=A      226=A      227=A      228=A      229=A      230=A      231=A   
   232=A      233=A      234=A      235=A      236=A      237=A      238=A   
   239=A      240=A      241=A      242=A      243=A      244=A      245=A   
   246=A      247=A      248=A      249=A      250=A      251=A      252=A   
   253=A      254=A      255=A      256=A      257=A      258=A      259=A   
   260=A      261=A      262=A      263=A      264=A      265=A      266=A   
   267=A      268=A      269=A      270=A      271=A      272=A      273=A   
   274=A      275=A      276=A      277=A      278=A      279=A      280=A   
   281=A      282=A      283=A      284=A      285=A      286=A      287=A   
   288=A      289=A      290=A      291=A      292=A      293=A      294=A   
   295=A      296=A      297=A      298=A      299=A      300=A      301=A   
   302=A      303=A      304=A      305=A      306=A      307=A      308=A   
   309=A      310=A      311=A      312=A      313=A      314=A      315=A   
   316=A      317=A      318=A      319=A      320=A      321=A      322=A   
   323=A      324=A      325=A      326=A      327=A      328=A      329=A   
   330=A      331=A      332=A      333=A      334=A      335=A      336=A   
   337=A      338=A      339=A      340=A      341=A      342=A      343=A   
   344=A      345=A      346=A      347=A      348=A      349=A      350=A   
   351=A      352=A      353=A      354=A      355=A      356=A      357=A   
   358=A      359=A      360=A      361=A      362=A      363=A      364=A   
   365=A      366=A      367=A      368=A      369=A      370=A      371=A   
   372=A      373=A      374=A      375=A      376=A      377=A      378=A   
   379=A      380=A      381=A      382=A      383=A      384=A      385=A   
   386=A      387=A      388=A      389=A      390=A      391=A      392=A   
   393=A      394=A      395=A      396=A      397=A      398=A      399=A   
   400=A      401=A      402=A      403=A      404=A      405=A      406=A   
   407=A      408=A      409=A      410=A      411=A      412=A      413=A   
   414=A      415=A      416=A      417=A      418=A      419=A      420=A   
   421=A      422=A      423=A      424=A      425=A      426=A      427=A   
   428=A      429=A      430=A      431=A      432=A      433=A      434=A   
   435=A      436=A      437=A      438=A      439=A      440=A      441=A   
   442=A      443=A      444=A      445=A      446=A      447=A      448=A   
   449=A      450=A      451=A      452=A      453=A      454=A      455=A   
   456=A      457=A      458=A      459=A      460=A      461=A      462=A   
   463=A      464=A      465=A      466=A      467=A      468=A      469=A   
   470=A      471=A      472=A      473=A      474=A      475=A      476=A   
   477=A      478=A      479=A      480=A      481=A      482=A      483=A   
   484=A      485=A      486=A      487=A      488=A      489=A      490=A   
   491=A      492=A      493=A      494=A      495=A      496=A      497=A   
   498=A      499=A      500=A      501=A      502=A      503=A      504=A   
   505=A      506=A      507=A      508=A      509=A      510=A      511=A   
   512=A      513=A      514=A      515=A      516=A      517=A      518=A   
   519=A      520=A      521=A      522=A      523=A      524=A      525=A   
   526=A      527=A      528=A      529=A      530=A      531=A      532=A   
   533=A      534=A      535=A      536=A      537=A      538=A      539=A   
   540=A      541=A      542=A      543=A      544=A      545=A      546=A   
   547=A      548=A      549=A      550=A      551=A      552=A      553=A   
   554=A      555=A      556=A      557=A      558=A      559=A      560=A   
   561=A      562=A      563=A      564=A      565=A   
 ...... END OF INITIAL ORBITAL SELECTION ......

 CPU        TIME:   STEP =      2.83 ,  TOTAL =        8.7 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      2.82 ,  TOTAL =        8.5 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =    100.21%,  TOTAL =     102.82%
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        8.7 SECONDS (    0.1 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        8.5 SECONDS (    0.1 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     102.81%

     --------------------------------------------------
          AMES LABORATORY DETERMINANTAL FULL CI
     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
     --------------------------------------------------

 THE POINT GROUP                  =   C1      
 THE STATE SYMMETRY               =   A       
 NUMBER OF CORE ORBITALS          =   88
 NUMBER OF ACTIVE ORBITALS        =   12
 NUMBER OF ALPHA ELECTRONS        =   94 (   6 ACTIVE)
 NUMBER OF BETA ELECTRONS         =   94 (   6 ACTIVE)
 NUMBER OF OCCUPIED ORBITALS      =  100
 NUMBER OF CI STATES REQUESTED    =    3
 NUMBER OF CI STARTING VECTORS    =    3
 MAX. NO. OF CI EXPANSION VECTORS =   10
 SIZE OF INITIAL CI GUESS MATRIX  =  300
 MAX. NO. OF CI ITERS/STATE       =  100
 CI DIAGONALIZATION CRITERION     = 1.00E-05
 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T.
 STATE=   1 DM2 WEIGHT=   0.50000     STATE=   2 DM2 WEIGHT=   0.50000

 SYMMETRIES FOR THE  88 CORE,  12 ACTIVE ARE

     CORE= A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A     A     A   
           A     A     A     A     A     A     A     A   

   ACTIVE= A     A     A     A     A     A     A     A     A     A   
           A     A   
 OPENING FILE DAFL30 WITH       81 LOGICAL RECORDS OF  319225 WORDS
 DAFL30 WILL CONTAIN A MAXIMUM OF   404028 PHYSICAL RECORDS OF LENGTH      64 WORDS

 EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION

          ------------------------------
          CASSCF INTEGRAL TRANSFORMATION
          ------------------------------
 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
 MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 1105642181

 ----- CHOOSING TWO STEPS TRANSFORMATION -----
 NUMBER OF WORDS USED      =   23355127
 NUMBER OF WORDS AVAILABLE =   29989366

 ----- NUCLEAR REPULSION ENERGY =   1947.79929921
 ----- FROZEN CORE ENERGY       =  -2916.86116833

 ... SYMMETRY ...           CPU =    0.78
 ... (PQ|RS) -> (PQ|KL) ... CPU =  745.78
 ... (PQ|KL) -> (IJ|KL) ... CPU =    4.00

 NUMBER OF (PQ|KL) INTEGRALS WRITTEN    4697499
 NUMBER OF (IJ|KL) INTEGRALS WRITTEN       3081
..... END OF CAS INTEGRAL TRANSFORMATION .....

 CPU        TIME:   STEP =    751.14 ,  TOTAL =      759.9 SECONDS (   12.7 MIN)
 WALL CLOCK TIME:   STEP =    753.39 ,  TOTAL =      761.9 SECONDS (   12.7 MIN)
 CPU UTILIZATION:   STEP =     99.70%,  TOTAL =      99.74%

     --------------------------------------------------
          AMES LABORATORY DETERMINANTAL FULL CI
     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
     --------------------------------------------------

 THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A  
 IN POINT GROUP C1   WITH SZ=  0.0 IS         853776
 WHICH INCLUDES         226512 CSFS WITH S=  0.0
 WHICH INCLUDES         382239 CSFS WITH S=  1.0
 WHICH INCLUDES         196625 CSFS WITH S=  2.0
 WHICH INCLUDES          44044 CSFS WITH S=  3.0
 WHICH INCLUDES           4212 CSFS WITH S=  4.0
 WHICH INCLUDES            143 CSFS WITH S=  5.0
 WHICH INCLUDES              1 CSFS WITH S=  6.0
 THE DETERMINANT FULL CI REQUIRES    19811975 WORDS
 INITIAL CI VECTOR GUESS TIME  :          0.8
 INITIAL FULL CI ITERATION TIME:         10.9

 ITERATION      ENERGY           GRADIENT
     0     -985.2624866907     0.26679951
     0     -985.1981275876     0.26425146
     0     -985.1490472362     0.28677652

     1     -985.3435515206     0.13096883
     1     -985.2795751622     0.12644842
     1     -985.2395790765     0.14368350

     2     -985.3562406712     0.07164711
     2     -985.2928420923     0.06584860
     2     -985.2543080591     0.08071528

     3     -985.3587252567     0.03952336
     3     -985.2953730017     0.03684353
     3     -985.2572118035     0.04719039

     4     -985.3600491033     0.02052386
     4     -985.2970160314     0.02579397
     4     -985.2591210181     0.03588788

     5     -985.3602419106     0.01029433
     5     -985.2974239522     0.01550878
     5     -985.2598633723     0.02086597

     6     -985.3603247040     0.00742299
     6     -985.2977128318     0.01536665
     6     -985.2603056279     0.02006880

     7     -985.3603505403     0.00387296
     7     -985.2978540357     0.00943071
     7     -985.2605304900     0.01096868

     8     -985.3603628432     0.00310530
     8     -985.2979472015     0.00906721
     8     -985.2606984679     0.01260241

     9     -985.3603672962     0.00166032
     9     -985.2980005860     0.00615649
     9     -985.2607936363     0.00649826

    10     -985.3603693351     0.00135012
    10     -985.2980381321     0.00618628
    10     -985.2608540886     0.00809049

    11     -985.3603701738     0.00076892
    11     -985.2980605532     0.00409557
    11     -985.2608937353     0.00439816

    12     -985.3603706093     0.00063145
    12     -985.2980759679     0.00395322
    12     -985.2609268513     0.00612994

    13     -985.3603707931     0.00035156
    13     -985.2980856692     0.00277439
    13     -985.2609489648     0.00301362

    14     -985.3603708804     0.00029376
    14     -985.2980926753     0.00281595
    14     -985.2609634200     0.00410357

    15     -985.3603709202     0.00017131
    15     -985.2980971922     0.00191447
    15     -985.2609739662     0.00223553

    16     -985.3603709417     0.00014614
    16     -985.2981004193     0.00190265
    16     -985.2609836657     0.00347660

    17     -985.3603709514     0.00008268
    17     -985.2981025727     0.00134336
    17     -985.2609907626     0.00166487

    18     -985.3603709562     0.00007150
    18     -985.2981041698     0.00139892
    18     -985.2609955664     0.00242996

    19     -985.3603709585     0.00004290
    19     -985.2981052531     0.00096489
    19     -985.2609993433     0.00133692

    20     -985.3603709599     0.00003792
    20     -985.2981060480     0.00098575
    20     -985.2610031019     0.00224556

    21     -985.3603709605     0.00002219
    21     -985.2981065989     0.00070526
    21     -985.2610060299     0.00106878

    22     -985.3603709608     0.00001951
    22     -985.2981070146     0.00074055
    22     -985.2610080574     0.00161375

    23     -985.3603709610     0.00001223
    23     -985.2981073055     0.00052537
    23     -985.2610097210     0.00090227

    24     -985.3603709611     0.00001091
    24     -985.2981075225     0.00053664
    24     -985.2610114486     0.00156348

    25     -985.3603709612     0.00000662
    25     -985.2981076764     0.00039506
    25     -985.2610128360     0.00074849


 CONVERGED STATE    1 ENERGY=     -985.3603709612 IN   25 ITERS

     0     -985.2981076764     0.00039506
     0     -985.2610128360     0.00074849

     1     -985.2981077431     0.00032771
     1     -985.2610133959     0.00079927

     2     -985.2981080879     0.00026559
     2     -985.2610178190     0.00208474

     3     -985.2981081162     0.00011225
     3     -985.2610191749     0.00061221

     4     -985.2981081197     0.00004393
     4     -985.2610193197     0.00032197

     5     -985.2981081211     0.00002554
     5     -985.2610193871     0.00028951

     6     -985.2981081224     0.00003745
     6     -985.2610194929     0.00024379

     7     -985.2981081227     0.00001144
     7     -985.2610195246     0.00012900

     8     -985.2981081228     0.00000614
     8     -985.2610195383     0.00008405


 CONVERGED STATE    2 ENERGY=     -985.2981081228 IN   34 ITERS

     0     -985.2610195383     0.00008405
     1     -985.2610195445     0.00009154
     2     -985.2610195559     0.00010941
     3     -985.2610195690     0.00010533
     4     -985.2610195736     0.00004735
     5     -985.2610195750     0.00002998
     6     -985.2610195762     0.00003014
     7     -985.2610195767     0.00002142
     8     -985.2610195770     0.00001745
     9     -985.2610195772     0.00001107
    10     -985.2610195773     0.00001006
    11     -985.2610195774     0.00001065
    12     -985.2610195775     0.00000553

 CONVERGED STATE    3 ENERGY=     -985.2610195775 IN   47 ITERS

 ALL STATES CONVERGED.

 CI EIGENVECTORS WILL BE LABELED IN GROUP=C1      
 PRINTING CI COEFFICIENTS LARGER THAN  0.050000

 STATE   1  ENERGY=      -985.3603709612  S=  0.00  SZ=  0.00  SPACE SYM=A   

    ALPHA     |    BETA      | COEFFICIENT
--------------|--------------|------------
 111111000000 | 111111000000 |   0.8811206
 111110100000 | 111110100000 |  -0.0976926
 111110010000 | 111110010000 |  -0.0871504
 101111100000 | 101111100000 |  -0.0629774
 111110100000 | 111111000000 |  -0.0600830
 111111000000 | 111110100000 |  -0.0600830
 111111000000 | 111110010000 |   0.0512081
 111110010000 | 111111000000 |   0.0512081

 STATE   2  ENERGY=      -985.2981081228  S=  1.00  SZ=  0.00  SPACE SYM=A   

    ALPHA     |    BETA      | COEFFICIENT
--------------|--------------|------------
 111110100000 | 111111000000 |   0.5938849
 111111000000 | 111110100000 |  -0.5938849
 111111000000 | 111110010000 |   0.1433145
 111110010000 | 111111000000 |  -0.1433145
 111111000000 | 101111100000 |   0.1001806
 101111100000 | 111111000000 |  -0.1001806
 111110010000 | 111110100000 |  -0.0682697
 111110100000 | 111110010000 |   0.0682697
 101111010000 | 111111000000 |  -0.0574350
 111111000000 | 101111010000 |   0.0574350

 STATE   3  ENERGY=      -985.2610195775  S=  0.00  SZ=  0.00  SPACE SYM=A   

    ALPHA     |    BETA      | COEFFICIENT
--------------|--------------|------------
 111111000000 | 111110100000 |   0.6020965
 111110100000 | 111111000000 |   0.6020965
 111111000000 | 111111000000 |   0.1304909
 111111000000 | 101111010000 |  -0.0901505
 101111010000 | 111111000000 |  -0.0901505
 111110100000 | 111110010000 |  -0.0737922
 111110010000 | 111110100000 |  -0.0737922
 111110100000 | 101111100000 |  -0.0703331
 101111100000 | 111110100000 |  -0.0703331
 101111100000 | 111110001000 |  -0.0541103
 111110001000 | 101111100000 |  -0.0541103
 111101100000 | 111110010000 |  -0.0530050
 111110010000 | 111101100000 |  -0.0530050
 ..... DONE WITH DETERMINANT CI COMPUTATION .....

 CPU        TIME:   STEP =    427.98 ,  TOTAL =     1187.8 SECONDS (   19.8 MIN)
 WALL CLOCK TIME:   STEP =    428.02 ,  TOTAL =     1189.9 SECONDS (   19.8 MIN)
 CPU UTILIZATION:   STEP =     99.99%,  TOTAL =      99.83%

     --------------------------------------------------
      ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
     PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
     --------------------------------------------------

    1726547 WORDS WILL BE USED TO FORM THE DENSITIES
 THE DENSITIES ARE STATE AVERAGED OVER   2 ROOT(S)
 STATE=   1   ENERGY=     -985.3603709612   WEIGHT= 0.50000   S=  0.00
 STATE=   3   ENERGY=     -985.2610195775   WEIGHT= 0.50000   S=  0.00
 SIEVING THE A    SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1      
       3081 NONZERO DM2 ELEMENTS WRITTEN IN       1 RECORDS TO FILE 15
 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX .....

 CPU        TIME:   STEP =     32.45 ,  TOTAL =     1220.3 SECONDS (   20.3 MIN)
 WALL CLOCK TIME:   STEP =     32.45 ,  TOTAL =     1222.3 SECONDS (   20.4 MIN)
 CPU UTILIZATION:   STEP =    100.02%,  TOTAL =      99.83%

 ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
   1    -985.310695269    -985.310695269  0.011320 9.586E-04  5   0.0000
     ----------START APPROXIMATE SECOND ORDER MCSCF----------
   2    -985.313120897      -0.002425628  0.001874 3.393E-05  1   0.0000
   3    -985.313274484      -0.000153587  0.000466 5.806E-06  1   0.0000
   4    -985.313289544      -0.000015060  0.000152 5.515E-07  1   0.0000
   5    -985.313291026      -0.000001482  0.000082 3.005E-07  1   0.0000
   6    -985.313291556      -0.000000529  0.000037 5.413E-08  1   0.0000
   7    -985.313291638      -0.000000082  0.000019 2.003E-08  1   0.0000
   8    -985.313291660      -0.000000023  0.000010 7.223E-09  1   0.0000
   9    -985.313291666      -0.000000006  0.000005 1.968E-09  1   0.0000

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

 FINAL MCSCF ENERGY IS     -985.3132916661 AFTER   9 ITERATIONS
 .....DONE WITH MCSCF ITERATIONS.....

 CPU        TIME:   STEP =   9042.72 ,  TOTAL =    10263.0 SECONDS (  171.1 MIN)
 WALL CLOCK TIME:   STEP =   9060.65 ,  TOTAL =    10283.0 SECONDS (  171.4 MIN)
 CPU UTILIZATION:   STEP =     99.80%,  TOTAL =      99.81%

                         I/O STATISTICS:
 DATA READ TOTAL =     1514.676 MB,  DATA WRITTEN TOTAL =      853.444 MB

    25120233 WORDS OF    DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY 23:45:04 LT   7-AUG-2006