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 3941  *
          *   Compiled on    Sunday,    09-07-2006, 18:47:27   *
          *      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((at))classic.chem.msu.su     *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************


 Intel Core2/ Win32  PC GAMESS version running under Windows NT
 Running on Intel CPU:  Brand ID  0, Family  6, Model 15, Stepping  5
 CPU Brand String    :  Intel(R) Core(TM)2 CPU          6700  @ 2.66GHz 
 CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, SSE4, EM64T                 
 Data cache size     :  L1 32 KB, L2 4096 KB, L3    0 KB
 CPU frequency is    :  2667.000 MHz
 # of cores/package  :  2
 Operating System successfully passed SSE support test.


 EXECUTION OF GAMESS BEGUN 12:18:38 LT  10-JUL-2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL RUNTYP=GRADIENT dfttyp=b3lyp5 ECP=READ MAXIT=100 nprint=-5             
 INPUT CARD> gencon=0 $END                                                                  
 INPUT CARD> $SYSTEM MWORDS=20 TIMLIM=100000 $END                                           
 INPUT CARD> $scf dirscf=.t. $end                                                           
 INPUT CARD> $DATA                                                                          
 INPUT CARD> rui                                                                            
 INPUT CARD>C1                                                                              
 INPUT CARD>Ta 73  -0.181450    0.433400   -1.596000                                        
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1        5.274000000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1        3.202500000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1        1.379700000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1       0.5454000000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1       0.6560000000E-01      1.000000000                                    
 INPUT CARD>  P   1                                                                         
 INPUT CARD>   1        2.635200000          1.000000000                                    
 INPUT CARD>  P   1                                                                         
 INPUT CARD>   1        1.875100000          1.000000000                                    
 INPUT CARD>  P   1                                                                         
 INPUT CARD>   1       0.7722000000          1.000000000                                    
 INPUT CARD>  P   1                                                                         
 INPUT CARD>   1       0.3749000000          1.000000000                                    
 INPUT CARD>  P   1                                                                         
 INPUT CARD>   1       0.1585000000          1.000000000                                    
 INPUT CARD>  D   1                                                                         
 INPUT CARD>   1       0.9357000000          1.000000000                                    
 INPUT CARD>  D   1                                                                         
 INPUT CARD>   1       0.3664000000          1.000000000                                    
 INPUT CARD>  D   1                                                                         
 INPUT CARD>   1       0.1505000000          1.000000000                                    
 INPUT CARD>  D   1                                                                         
 INPUT CARD>   1       0.6150000000E-01      1.000000000                                    
 INPUT CARD>                                                                                
 INPUT CARD>Ta 73  -0.914150   -0.351900    1.113700                                        
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1        5.274000000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1        3.202500000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1        1.379700000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1       0.5454000000          1.000000000                                    
 INPUT CARD>  S   1                                                                         
 INPUT CARD>   1       0.6560000000E-01      1.000000000                                    
 INPUT CARD>  P   1                                                                         
 INPUT CARD>   1        2.635200000          1.000000000                                    
   20000000 WORDS OF MEMORY AVAILABLE

 Using Conroe specific dynamic link library code.



     RUN TITLE
     ---------
  rui                                                                            

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

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 TA         73.0    -0.3428907805        0.8190072431       -3.0160026764
 TA         73.0    -1.7274930117       -0.6649945751        2.1045878325
 SI         14.0     2.7169535388       -1.5764094190       -8.0513665433
 P          15.0     3.0557814084        3.9056856714       -5.8898979585
 P          15.0     0.6350424182       -1.8082787977        6.5454439037
 SI         14.0     3.9817471424        2.4643916606        1.6245974316
 SI         14.0    -2.8382739473        2.3693384434        7.8291347671
 SI         14.0    -3.3749561278       -5.9242909715        5.3452789289
 SI         14.0    -2.1655314956        6.1503021996       -6.5454439037
 N           7.0    -4.2092701514       -3.5024181456        3.3005954102
 N           7.0    -2.9637517528       -0.7381269708       -1.3878147654
 C           6.0     0.1747051676        0.7402056694        8.7847691991
 H           1.0     1.5848186996        1.9091901654        8.7229751593
 H           1.0     0.0344874993        0.0776677381       10.4898689578
 N           7.0     1.4224912373       -1.9367801648       -5.0525603734
 H           1.0    -5.8785596026       -3.7027007545        2.3971155257
 N           7.0    -2.4988791599        3.1403466464       -5.2643986566
 N           7.0    -2.8435651800        2.2308215285        4.5387438773
 H           1.0    -5.1068484215        1.1368553748        8.9046836514
 N           7.0     1.1688900097        1.4707737362        0.3051907470
 H           1.0     5.6666117153        4.6687324588       -5.9707687822
 C           6.0     1.3179893901        6.8032025284       -6.5297591780
 H           1.0     1.8250028726        7.4816141580       -8.1575691438
 H           1.0     1.7070839710        8.0534452419       -5.2481470131
 H           1.0    -5.6126600383       -6.9762787522        6.6522814521
 H           1.0    -2.8495650600        4.9819885564        8.8272256729
 H           1.0    -4.2121085198        2.3751115563       -5.6139356034
 H           1.0    -3.9028718694        3.6047789332        3.7431144344
 H           1.0     4.7963740007        4.9946043671        0.7547357725
 H           1.0    -3.1111428210        6.2695552478       -9.1748634450
 H           1.0     5.2771883221       -2.6916690051       -8.2051543339
 C           6.0     2.7925425784        1.9107019462       -8.7545335833
 H           1.0     4.2160731649        2.2631358429       -9.8530313000
 H           1.0     1.2645101447        2.3657479640       -9.6580115780
 C           6.0    -1.2355973371       -4.4752490841        7.7675296999
 H           1.0    -2.2498132747       -3.8901899183        9.1806667936
 H           1.0    -0.0943918131       -5.7612076188        8.3964305086
 H           1.0     3.1965659945       -2.6998345111        6.7666533381
 H           1.0     1.3721697239       -3.7354345880       -4.4159891669
 H           1.0     6.0178305182        0.5952901423        1.1967237838
 H           1.0    -3.4543227295        8.0790510290       -4.9830090084
 H           1.0     1.1801168718       -2.8873369031       -9.9857543150
 H           1.0    -2.0838556487       -8.0308384499        4.0346424626
 H           1.0     0.7440796077       -3.1278744549        1.6355578424
 H           1.0     3.4858830433        2.6800093958        4.3686685384

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

                    TA             TA             SI             P         

  1  TA              0.0000000      2.9147932 *    3.3658151      2.8662572 *  
  2  TA              2.9147932 *    0.0000000      5.8861828      5.4912852    
  3  SI              3.3658151      5.8861828      0.0000000      3.1234961    
  4  P               2.8662572 *    5.4912852      3.1234961      0.0000000    
  5  P               5.2726942      2.7297482 *    7.8034357      7.3543663    
  6  SI              3.4678254      3.4546348      5.5890752      4.0785247    
  7  SI              5.9458303      3.4785686      9.1445105      7.9431622    
  8  SI              5.9063512      3.3832769      8.1205098      8.6015646    
  9  SI              3.5182002      5.8320806      4.9019221      3.0274374    
 10  N               4.5374602      2.0928023 *    7.1104790      7.3349034    
 11  N               1.8288855 *    1.9608541 *    4.6548367      4.6756195    
 12  C               6.2508430      3.7499879      9.0933101      8.0890887    
 13  H               6.3215790      4.1465651      9.0859853      7.8433599    
 14  H               7.1605439      4.5512031      9.9523176      9.0438033    
 15  N               2.0398053 *    4.1923601      1.7389201 *    3.2406729    
 16  H               4.7446671      2.7263973 *    7.2475019      7.6022088    
 17  N               2.0557829 *    4.4076882      4.0028993      2.9855750 *  
 18  N               4.2768781      2.0871655 *    7.5567782      6.4020394    
 19  H               6.7953258      4.1298889      9.9856367      9.0607538    
 20  N               1.9615714 *    2.1291327 *    4.7776787      3.6612136    
 21  H               4.0875354      6.4449534      3.8170948      1.4400249 *  
 22  C               3.7759532      6.2523782      4.5672100      1.8197041 *  
 23  H               4.5988456      7.1839457      4.8168109      2.3334504 *  
 24  H               4.1506512      6.3029925      5.3342531      2.3328699 *  
 25  H               7.1392399      4.6013582      9.3880625      9.9122300    
 26  H               6.7742106      4.6837814     10.0248798      8.4108437    
 27  H               2.6000629 *    4.5825394      4.4137154      3.9330736    
 28  H               4.3029515      2.6799580 *    7.6644266      6.2904982    
 29  H               4.0323904      4.6258084      5.9175564      3.6802200    
 30  H               4.5920652      7.0447881      5.2060961      3.9033712    
 31  H               4.4538190      6.6823952      1.4800187 *    3.8821616    
 32  C               3.5083085      6.3718182      1.8828676 *    1.8525279 *  
 33  H               4.4152103      7.2341565      2.3804428 *    2.3517552 *  
 34  H               3.7077327      6.6199255      2.3802099 *    2.3534257 *  
 35  C               6.3745686      3.6212474      8.7636515      8.7783046    
 36  H               6.9917841      4.1243790      9.5686796      9.4075591    
 37  H               6.9723919      4.3709429      9.1034826      9.2790533    
 38  H               5.8115700      3.7464025      7.8679568      7.5552170    
 39  H               2.6797661 *    4.1517129      2.3478899 *    4.2133169    
 40  H               4.0389742      4.1802515      5.3218302      4.4259172    
 41  H               4.3074625      6.0259861      6.2775542      4.1201430    
 42  H               4.2543342      6.6846079      1.4800184 *    4.3133404    
 43  H               6.0581510      4.0338360      7.6827176      8.6531885    
 44  H               3.2790375      1.8630074 *    5.2953638      5.5864533    
 45  H               4.5106333      3.4899391      6.9595485      5.4719450    

                    P              SI             SI             SI        

  1  TA              5.2726942      3.4678254      5.9458303      5.9063512    
  2  TA              2.7297482 *    3.4546348      3.4785686      3.3832769    
  3  SI              7.8034357      5.5890752      9.1445105      8.1205098    
  4  P               7.3543663      4.0785247      7.9431622      8.6015646    
  5  P               0.0000000      3.8767742      2.9541305 *    3.1065022    
  6  SI              3.8767742      0.0000000      4.8792899      6.2239557    
  7  SI              2.9541305 *    4.8792899      0.0000000      4.5901927    
  8  SI              3.1065022      6.2239557      4.5901927      0.0000000    
  9  SI              8.2414760      5.7513691      7.8734885      8.9905299    
 10  N               3.2130479      5.4354658      3.9904605      1.7344004 *  
 11  N               4.6445106      4.3499113      5.1475714      4.5026714    
 12  C               1.8117086 *    4.3872096      1.8817705 *    4.3907589    
 13  H               2.3345830 *    3.9755436      2.4002978 *    5.2217656    
 14  H               2.3353420 *    5.2883410      2.4008568 *    4.5556789    
 15  N               6.1519055      4.4433417      7.5328311      6.4166054    
 16  H               4.2076904      6.1679340      4.6017075      2.3603418 *  
 17  N               6.9759681      5.0178087      6.9431253      7.3990339    
 18  N               3.0140761      3.9291791      1.7427444 *    4.3456613    
 19  H               3.6359190      6.2020968      1.4800181 *    4.2836760    
 20  N               3.7410226      1.7261463 *    4.5359633      5.3112107    
 21  H               7.9186552      4.2790607      8.6639363      9.4959679    
 22  C               8.2928164      5.0871088      8.2509494      9.5403094    
 23  H               9.2249530      5.9285532      9.2182649     10.4381439    
 24  H               8.1550259      4.8397658      7.9197284      9.6627377    
 25  H               4.2910181      7.6035334      5.1962609      1.4800183 *  
 26  H               4.2154124      5.4194306      1.4800184 *    6.0647250    
 27  H               7.2720226      5.7858122      7.1508197      7.2881615    
 28  H               4.0212914      4.3622894      2.3280939 *    5.1209705    
 29  H               5.2152344      1.4800183 *    5.6803916      7.6147484    
 30  H               9.5605997      7.1275424      9.2329239     10.0347693    
 31  H               8.1964422      5.9137102      9.8797967      8.6779211    
 32  C               8.4100057      5.5360930      9.2709453      9.1385382    
 33  H               9.1397687      6.0758991     10.0743187      9.9795354    
 34  H               8.8606886      6.1414291      9.5050772      9.3971528    
 35  C               1.8411656 *    5.6280908      3.7201103      1.8742049 *  
 36  H               2.3428360 *    6.1781809      3.4030097      2.3732708 *  
 37  H               2.3418035 *    6.0366372      4.5508164      2.3723568 *  
 38  H               1.4400242 *    3.8787819      4.2083625      3.9459143    
 39  H               5.9024095      4.7841963      7.5755406      5.8595157    
 40  H               4.2122096      1.4800182 *    5.9297778      6.4364116    
 41  H               8.3231932      6.0446775      7.4298325      9.2078882    
 42  H               8.7712943      6.9257638     10.0564616      8.6145824    
 43  H               3.8312133      6.5402050      5.8719840      1.4800181 *  
 44  H               2.6910213 *    3.4194864      4.7747215      3.2855231    
 45  H               3.0403696      1.4800226 *    3.8183835      5.8463637    

                    SI             N              N              C         

  1  TA              3.5182002      4.5374602      1.8288855 *    6.2508430    
  2  TA              5.8320806      2.0928023 *    1.9608541 *    3.7499879    
  3  SI              4.9019221      7.1104790      4.6548367      9.0933101    
  4  P               3.0274374      7.3349034      4.6756195      8.0890887    
  5  P               8.2414760      3.2130479      4.6445106      1.8117086 *  
  6  SI              5.7513691      5.4354658      4.3499113      4.3872096    
  7  SI              7.8734885      3.9904605      5.1475714      1.8817705 *  
  8  SI              8.9905299      1.7344004 *    4.5026714      4.3907589    
  9  SI              0.0000000      7.3762140      4.5732902      8.6914248    
 10  N               7.3762140      0.0000000      2.9545825 *    4.3410361    
 11  N               4.5732902      2.9545825 *    0.0000000      5.6875316    
 12  C               8.6914248      4.3410361      5.6875316      0.0000000    
 13  H               8.6172543      5.0828342      6.0318281      0.9698194 *  
 14  H               9.6408900      4.8068449      6.4969160      0.9708611 *  
 15  N               4.7479766      5.3950956      3.0904249      7.4873422    
 16  H               7.3102656      1.0100102 *    2.9752047 *    5.2167202    
 17  N               1.7400222 *    5.8067622      2.9122335 *    7.6737607    
 18  N               6.2317508      3.1868686      3.5082974      2.8673704 *  
 19  H               8.7353114      3.8790645      5.6511558      2.8034669 *  
 20  N               4.7315533      4.1878518      2.6365689 *    4.5344465    
 21  H               4.2290423      8.3713589      5.9097697      8.5870364    
 22  C               1.8755166 *    8.0843371      5.3351080      8.7370643    
 23  H               2.3839834 *    8.9859057      6.1786036      9.6886111    
 24  H               2.3843580 *    8.2256382      5.6503299      8.4129929    
 25  H              10.0176730      2.6601888 *    5.5645296      5.2274900    
 26  H               8.1663525      5.4063581      6.1956648      2.7568426 *  
 27  H               2.3252659 *    5.6504194      2.8551428 *    8.0120957    
 28  H               5.6834837      3.7717367      3.5917538      3.7512172    
 29  H               5.3730749      6.6890688      5.2298747      5.3950436    
 30  H               1.4800180 *    8.4060005      5.5441883     10.0949338    
 31  H               6.1786780      7.9028771      5.7533405      9.5614378    
 32  C               3.6446749      7.9138698      5.1420065      9.4046318    
 33  H               4.3242257      8.8111733      6.0847872     10.1240277    
 34  H               3.1651751      8.0657991      5.1823826      9.8142940    
 35  C               9.4459003      2.8859637 *    5.3121840      2.9092574 *  
 36  H               9.8735051      3.2862324      5.8482589      2.7737969 *  
 37  H              10.1711295      3.6663197      6.0148629      3.4494724    
 38  H               8.9223889      4.3477670      5.5068301      2.6479128 *  
 39  H               5.6693063      5.0411583      3.2168540      7.4032880    
 40  H               6.6467429      5.9355450      4.9957993      5.0685554    
 41  H               1.4800188 *    7.5455272      5.0454965      8.4764254    
 42  H               5.4149087      7.5942173      5.1771635     10.1307038    
 43  H               9.3628437      2.6755027 *    4.8315042      5.4120118    
 44  H               6.7244914      2.7724195 *    2.8299699 *    4.3119814    
 45  H               6.7581398      5.2540286      4.9193151      3.0959665    

                    H              H              N              H         

  1  TA              6.3215790      7.1605439      2.0398053 *    4.7446671    
  2  TA              4.1465651      4.5512031      4.1923601      2.7263973 *  
  3  SI              9.0859853      9.9523176      1.7389201 *    7.2475019    
  4  P               7.8433599      9.0438033      3.2406729      7.6022088    
  5  P               2.3345830 *    2.3353420 *    6.1519055      4.2076904    
  6  SI              3.9755436      5.2883410      4.4433417      6.1679340    
  7  SI              2.4002978 *    2.4008568 *    7.5328311      4.6017075    
  8  SI              5.2217656      4.5556789      6.4166054      2.3603418 *  
  9  SI              8.6172543      9.6408900      4.7479766      7.3102656    
 10  N               5.0828342      4.8068449      5.3950956      1.0100102 *  
 11  N               6.0318281      6.4969160      3.0904249      2.9752047 *  
 12  C               0.9698194 *    0.9708611 *    7.4873422      5.2167202    
 13  H               0.0000000      1.5769051 *    7.5689592      5.9684962    
 14  H               1.5769051 *    0.0000000      8.3259556      5.6685720    
 15  N               7.5689592      8.3259556      0.0000000      5.5983224    
 16  H               5.9684962      5.6685720      5.5983224      0.0000000    
 17  N               7.7382825      8.5980295      3.3966106      5.7226632    
 18  N               3.2284940      3.6790246      5.9766877      3.7044089    
 19  H               3.5658823      2.9017074 *    8.3147231      4.3109367    
 20  N               4.4659644      5.4727081      3.3627220      4.7569336    
 21  H               8.2010902      9.5215340      4.1831273      8.7497400    
 22  C               8.4778830      9.7078852      4.6909208      8.2295725    
 23  H               9.4077889     10.6593601      5.2521807      9.1017740    
 24  H               8.0768307      9.3784744      5.2897573      8.4370006    
 25  H               6.1494638      5.1949876      7.7029964      2.8444669 *  
 26  H               2.8554356 *    3.1366646      8.5124915      5.9387022    
 27  H               8.1871854      8.8965437      3.7663247      5.3938142    
 28  H               4.0227490      4.5355772      6.1810137      4.0686234    
 29  H               4.8305132      6.2975349      5.1073655      7.3381209    
 30  H              10.0599012     11.0360567      5.4196421      8.2152988    
 31  H               9.4863500     10.3786086      2.6652571 *    8.1617082    
 32  C               9.2707552     10.3333821      2.9169508 *    8.0438002    
 33  H               9.9298922     11.0507557      3.6848339      8.9735561    
 34  H               9.7312763     10.7500552      3.3362050      8.0805835    
 35  C               3.7279284      2.8864811 *    7.0574068      3.7789065    
 36  H               3.6870667      2.5199027 *    7.8469401      4.0722423    
 37  H               4.1587199      3.2830986      7.4424700      4.5424813    
 38  H               2.7834941 *    2.9735615 *    6.3374009      5.3563745    
 39  H               7.5681485      8.1725554      1.0100097 *    5.2650488    
 40  H               4.6742376      5.8552661      4.3179721      6.7236288    
 41  H               8.3889889      9.4009628      5.8951634      7.4678298    
 42  H              10.2226720     10.9650183      2.6616461 *    7.5549240    
 43  H               6.1312396      5.5979150      6.0799972      3.1668528    
 44  H               4.6226698      4.9972337      3.6127684      3.5407354    
 45  H               2.5471074 *    3.9654203      5.6582854      6.0871210    

                    N              N              H              N         

  1  TA              2.0557829 *    4.2768781      6.7953258      1.9615714 *  
  2  TA              4.4076882      2.0871655 *    4.1298889      2.1291327 *  
  3  SI              4.0028993      7.5567782      9.9856367      4.7776787    
  4  P               2.9855750 *    6.4020394      9.0607538      3.6612136    
  5  P               6.9759681      3.0140761      3.6359190      3.7410226    
  6  SI              5.0178087      3.9291791      6.2020968      1.7261463 *  
  7  SI              6.9431253      1.7427444 *    1.4800181 *    4.5359633    
  8  SI              7.3990339      4.3456613      4.2836760      5.3112107    
  9  SI              1.7400222 *    6.2317508      8.7353114      4.7315533    
 10  N               5.8067622      3.1868686      3.8790645      4.1878518    
 11  N               2.9122335 *    3.5082974      5.6511558      2.6365689 *  
 12  C               7.6737607      2.8673704 *    2.8034669 *    4.5344465    
 13  H               7.7382825      3.2284940      3.5658823      4.4659644    
 14  H               8.5980295      3.6790246      2.9017074 *    5.4727081    
 15  N               3.3966106      5.9766877      8.3147231      3.3627220    
 16  H               5.7226632      3.7044089      4.3109367      4.7569336    
 17  N               0.0000000      5.2130714      7.6972714      3.6378898    
 18  N               5.2130714      0.0000000      2.6659529 *    3.1127338    
 19  H               7.6972714      2.6659529 *    0.0000000      5.6363631    
 20  N               3.6378898      3.1127338      5.6363631      0.0000000    
 21  H               4.4118965      7.2714495      9.8974635      4.4224818    
 22  C               2.8783612 *    6.7090194      9.3412609      4.5881092    
 23  H               3.5856589      7.6787743     10.3077833      5.5039265    
 24  H               3.4224691      6.4895901      9.0823144      4.5663053    
 25  H               8.4345111      5.2092554      4.4637005      6.6438130    
 26  H               7.5226692      2.6962104 *    2.3598207 *    5.3208421    
 27  H               1.0100101 *    5.4216948      7.7253380      4.2600914    
 28  H               4.8303821      1.0100101 *    3.0938547      3.4333804    
 29  H               5.1001534      4.7427357      7.0873745      2.6867467 *  
 30  H               2.6700413 *    7.5664204     10.0012746      6.0617574    
 31  H               5.3738901      8.4101648     10.7831778      5.4643802    
 32  C               3.4168714      7.6425253     10.2453850      4.8761434    
 33  H               4.3287745      8.4827415     11.1005854      5.6277854    
 34  H               3.0886429      7.8211315     10.4058107      5.2937704    
 35  C               8.0153207      4.0294685      3.6576608      5.2070409    
 36  H               8.5023222      4.0773020      3.0632919      5.7775285    
 37  H               8.7215969      4.9162882      4.5202491      5.7815029    
 38  H               7.6920609      4.2911718      4.9708325      4.2087374    
 39  H               4.1995870      6.1155098      8.2517249      3.7206643    
 40  H               5.8151201      5.0858420      7.1676549      2.6497743 *  
 41  H               2.6660690 *    5.9220252      8.2625047      5.1034333    
 42  H               4.4951787      8.4228432     10.7485357      5.9139388    
 43  H               7.6947501      5.4516287      5.7215391      5.6691112    
 44  H               5.2229762      3.7424209      5.4292005      2.5432407 *  
 45  H               6.0062264      3.3590299      5.2061950      2.5566743 *  

                    H              C              H              H         

  1  TA              4.0875354      3.7759532      4.5988456      4.1506512    
  2  TA              6.4449534      6.2523782      7.1839457      6.3029925    
  3  SI              3.8170948      4.5672100      4.8168109      5.3342531    
  4  P               1.4400249 *    1.8197041 *    2.3334504 *    2.3328699 *  
  5  P               7.9186552      8.2928164      9.2249530      8.1550259    
  6  SI              4.2790607      5.0871088      5.9285532      4.8397658    
  7  SI              8.6639363      8.2509494      9.2182649      7.9197284    
  8  SI              9.4959679      9.5403094     10.4381439      9.6627377    
  9  SI              4.2290423      1.8755166 *    2.3839834 *    2.3843580 *  
 10  N               8.3713589      8.0843371      8.9859057      8.2256382    
 11  N               5.9097697      5.3351080      6.1786036      5.6503299    
 12  C               8.5870364      8.7370643      9.6886111      8.4129929    
 13  H               8.2010902      8.4778830      9.4077889      8.0768307    
 14  H               9.5215340      9.7078852     10.6593601      9.3784744    
 15  N               4.1831273      4.6909208      5.2521807      5.2897573    
 16  H               8.7497400      8.2295725      9.1017740      8.4370006    
 17  N               4.4118965      2.8783612 *    3.5856589      3.4224691    
 18  N               7.2714495      6.7090194      7.6787743      6.4895901    
 19  H               9.8974635      9.3412609     10.3077833      9.0823144    
 20  N               4.4224818      4.5881092      5.5039265      4.5663053    
 21  H               0.0000000      2.5804621 *    2.7726241 *    2.7829050 *  
 22  C               2.5804621 *    0.0000000      0.9710179 *    0.9695693 *  
 23  H               2.7726241 *    0.9710179 *    0.0000000      1.5702957 *  
 24  H               2.7829050 *    0.9695693 *    1.5702957 *    0.0000000    
 25  H              10.8728819     10.7368773     11.6380644     10.8589886    
 26  H               9.0364517      8.4754690      9.4155336      7.9958842    
 27  H               5.3699665      3.7801448      4.3954583      4.3448679    
 28  H               7.2376774      6.3284652      7.2839219      6.0822018    
 29  H               3.5927947      4.3776123      5.1426512      3.9221575    
 30  H               5.0168077      2.7445159 *    2.7430330 *    3.4219678    
 31  H               4.0756832      5.5155094      5.6850371      6.1926631    
 32  C               2.5716246 *    2.9492074 *    3.0087607      3.7867157    
 33  H               2.5357984 *    3.3491207      3.1673071      4.1339437    
 34  H               3.2739780      2.8731852 *    2.8367833 *    3.8156827    
 35  C               9.4661177      9.7307732     10.6618727      9.6860456    
 36  H              10.1167140     10.2323690     11.1822613     10.1306437    
 37  H               9.8771926     10.3514748     11.2640360     10.3191523    
 38  H               7.8958996      8.7054298      9.5878316      8.5688652    
 39  H               5.0615906      5.6879498      6.2619058      6.2564405    
 40  H               4.3665697      5.8046963      6.5349439      5.6930957    
 41  H               5.1793826      2.7392368 *    3.2751772      2.7349339 *  
 42  H               5.1126007      5.4448576      5.5820872      6.3152673    
 43  H               9.4877378      9.8037552     10.6437711     10.0299065    
 44  H               6.3252645      6.8103296      7.6618393      6.9669693    
 45  H               5.6899367      6.2719496      7.1531095      5.9050367    

                    H              H              H              H         

  1  TA              7.1392399      6.7742106      2.6000629 *    4.3029515    
  2  TA              4.6013582      4.6837814      4.5825394      2.6799580 *  
  3  SI              9.3880625     10.0248798      4.4137154      7.6644266    
  4  P               9.9122300      8.4108437      3.9330736      6.2904982    
  5  P               4.2910181      4.2154124      7.2720226      4.0212914    
  6  SI              7.6035334      5.4194306      5.7858122      4.3622894    
  7  SI              5.1962609      1.4800184 *    7.1508197      2.3280939 *  
  8  SI              1.4800183 *    6.0647250      7.2881615      5.1209705    
  9  SI             10.0176730      8.1663525      2.3252659 *    5.6834837    
 10  N               2.6601888 *    5.4063581      5.6504194      3.7717367    
 11  N               5.5645296      6.1956648      2.8551428 *    3.5917538    
 12  C               5.2274900      2.7568426 *    8.0120957      3.7512172    
 13  H               6.1494638      2.8554356 *    8.1871854      4.0227490    
 14  H               5.1949876      3.1366646      8.8965437      4.5355772    
 15  N               7.7029964      8.5124915      3.7663247      6.1810137    
 16  H               2.8444669 *    5.9387022      5.3938142      4.0686234    
 17  N               8.4345111      7.5226692      1.0100101 *    4.8303821    
 18  N               5.2092554      2.6962104 *    5.4216948      1.0100101 *  
 19  H               4.4637005      2.3598207 *    7.7253380      3.0938547    
 20  N               6.6438130      5.3208421      4.2600914      3.4333804    
 21  H              10.8728819      9.0364517      5.3699665      7.2376774    
 22  C              10.7368773      8.4754690      3.7801448      6.3284652    
 23  H              11.6380644      9.4155336      4.3954583      7.2839219    
 24  H              10.8589886      7.9958842      4.3448679      6.0822018    
 25  H               0.0000000      6.5959611      8.1957603      5.8770943    
 26  H               6.5959611      0.0000000      7.7988496      2.8425414 *  
 27  H               8.1957603      7.7988496      0.0000000      4.9967923    
 28  H               5.8770943      2.8425414 *    4.9967923      0.0000000    
 29  H               8.9559412      5.8837666      6.0003771      4.9227395    
 30  H              11.0013929      9.5516342      2.8526053 *    6.9923925    
 31  H              10.0081685     10.7805642      5.8553274      8.6416425    
 32  C              10.4100854      9.9054354      4.0696507      7.5561189    
 33  H              11.2802435     10.6661369      4.9927170      8.4099644    
 34  H              10.5914082     10.1164841      3.6026048      7.6287322    
 35  C               2.7321953 *    5.1077857      8.1095559      4.9809362    
 36  H               2.7611399 *    4.7093854      8.5652347      4.9774778    
 37  H               3.1293011      5.8734581      8.8460590      5.8898064    
 38  H               5.1822509      5.2867976      8.0935151      5.2730052    
 39  H               7.1350194      8.6823660      4.4260865      6.4437140    
 40  H               7.8909551      6.6115056      6.5712757      5.6491119    
 41  H              10.1334522      7.4964100      3.0631654      5.1947187    
 42  H               9.7530324     10.9999243      4.6096854      8.4745416    
 43  H               2.3910727 *    7.3494477      7.5934320      6.2340000    
 44  H               4.7445063      6.0429226      5.4841202      4.4703601    
 45  H               7.1241149      4.2767129      6.6727640      3.9543464    

                    H              H              H              C         

  1  TA              4.0323904      4.5920652      4.4538190      3.5083085    
  2  TA              4.6258084      7.0447881      6.6823952      6.3718182    
  3  SI              5.9175564      5.2060961      1.4800187 *    1.8828676 *  
  4  P               3.6802200      3.9033712      3.8821616      1.8525279 *  
  5  P               5.2152344      9.5605997      8.1964422      8.4100057    
  6  SI              1.4800183 *    7.1275424      5.9137102      5.5360930    
  7  SI              5.6803916      9.2329239      9.8797967      9.2709453    
  8  SI              7.6147484     10.0347693      8.6779211      9.1385382    
  9  SI              5.3730749      1.4800180 *    6.1786780      3.6446749    
 10  N               6.6890688      8.4060005      7.9028771      7.9138698    
 11  N               5.2298747      5.5441883      5.7533405      5.1420065    
 12  C               5.3950436     10.0949338      9.5614378      9.4046318    
 13  H               4.8305132     10.0599012      9.4863500      9.2707552    
 14  H               6.2975349     11.0360567     10.3786086     10.3333821    
 15  N               5.1073655      5.4196421      2.6652571 *    2.9169508 *  
 16  H               7.3381209      8.2152988      8.1617082      8.0438002    
 17  N               5.1001534      2.6700413 *    5.3738901      3.4168714    
 18  N               4.7427357      7.5664204      8.4101648      7.6425253    
 19  H               7.0873745     10.0012746     10.7831778     10.2453850    
 20  N               2.6867467 *    6.0617574      5.4643802      4.8761434    
 21  H               3.5927947      5.0168077      4.0756832      2.5716246 *  
 22  C               4.3776123      2.7445159 *    5.5155094      2.9492074 *  
 23  H               5.1426512      2.7430330 *    5.6850371      3.0087607    
 24  H               3.9221575      3.4219678      6.1926631      3.7867157    
 25  H               8.9559412     11.0013929     10.0081685     10.4100854    
 26  H               5.8837666      9.5516342     10.7805642      9.9054354    
 27  H               6.0003771      2.8526053 *    5.8553274      4.0696507    
 28  H               4.9227395      6.9923925      8.6416425      7.5561189    
 29  H               0.0000000      6.7509260      6.2521259      5.3953247    
 30  H               6.7509260      0.0000000      6.5157166      3.8897149    
 31  H               6.2521259      6.5157166      0.0000000      2.7829441 *  
 32  C               5.3953247      3.8897149      2.7829441 *    0.0000000    
 33  H               5.8046280      4.4337160      2.8196536 *    0.9696148 *  
 34  H               5.9825180      3.1135902      3.5017721      0.9697413 *  
 35  C               7.0051972     10.6627991      9.1766746      9.6127616    
 36  H               7.4759213     11.1113085     10.0454371     10.3256993    
 37  H               7.4462324     11.3814994      9.3753806     10.0592149    
 38  H               5.2360993     10.2388496      7.9988792      8.5708342    
 39  H               5.6667731      6.3246489      2.9318707 *    3.8422526    
 40  H               2.4273768 *    7.9041663      5.2850997      5.5792529    
 41  H               5.5628970      2.4228975 *    7.5327395      5.0562396    
 42  H               7.3049549      5.3685059      2.3662459 *    2.7566528 *  
 43  H               7.9861510     10.3162100      8.0689436      8.9519605    
 44  H               4.8260153      7.8496740      5.7380719      6.2059983    
 45  H               2.3745408 *    8.1951234      7.2973663      6.9660912    

                    H              H              C              H         

  1  TA              4.4152103      3.7077327      6.3745686      6.9917841    
  2  TA              7.2341565      6.6199255      3.6212474      4.1243790    
  3  SI              2.3804428 *    2.3802099 *    8.7636515      9.5686796    
  4  P               2.3517552 *    2.3534257 *    8.7783046      9.4075591    
  5  P               9.1397687      8.8606886      1.8411656 *    2.3428360 *  
  6  SI              6.0758991      6.1414291      5.6280908      6.1781809    
  7  SI             10.0743187      9.5050772      3.7201103      3.4030097    
  8  SI              9.9795354      9.3971528      1.8742049 *    2.3732708 *  
  9  SI              4.3242257      3.1651751      9.4459003      9.8735051    
 10  N               8.8111733      8.0657991      2.8859637 *    3.2862324    
 11  N               6.0847872      5.1823826      5.3121840      5.8482589    
 12  C              10.1240277      9.8142940      2.9092574 *    2.7737969 *  
 13  H               9.9298922      9.7312763      3.7279284      3.6870667    
 14  H              11.0507557     10.7500552      2.8864811 *    2.5199027 *  
 15  N               3.6848339      3.3362050      7.0574068      7.8469401    
 16  H               8.9735561      8.0805835      3.7789065      4.0722423    
 17  N               4.3287745      3.0886429      8.0153207      8.5023222    
 18  N               8.4827415      7.8211315      4.0294685      4.0773020    
 19  H              11.1005854     10.4058107      3.6576608      3.0632919    
 20  N               5.6277854      5.2937704      5.2070409      5.7775285    
 21  H               2.5357984 *    3.2739780      9.4661177     10.1167140    
 22  C               3.3491207      2.8731852 *    9.7307732     10.2323690    
 23  H               3.1673071      2.8367833 *   10.6618727     11.1822613    
 24  H               4.1339437      3.8156827      9.6860456     10.1306437    
 25  H              11.2802435     10.5914082      2.7321953 *    2.7611399 *  
 26  H              10.6661369     10.1164841      5.1077857      4.7093854    
 27  H               4.9927170      3.6026048      8.1095559      8.5652347    
 28  H               8.4099644      7.6287322      4.9809362      4.9774778    
 29  H               5.8046280      5.9825180      7.0051972      7.4759213    
 30  H               4.4337160      3.1135902     10.6627991     11.1113085    
 31  H               2.8196536 *    3.5017721      9.1766746     10.0454371    
 32  C               0.9696148 *    0.9697413 *    9.6127616     10.3256993    
 33  H               0.0000000      1.5662472 *   10.3914394     11.1247201    
 34  H               1.5662472 *    0.0000000      9.9942975     10.6676546    
 35  C              10.3914394      9.9942975      0.0000000      0.9711354 *  
 36  H              11.1247201     10.6676546      0.9711354 *    0.0000000    
 37  H              10.7933098     10.5019608      0.9687783 *    1.5663625 *  
 38  H               9.1943597      9.1528175      2.5814914 *    3.2148315    
 39  H               4.5408237      4.2569939      6.6048848      7.4464051    
 40  H               5.9898827      6.3402823      5.8329179      6.5287866    
 41  H               5.7086664      4.6364161      9.5414845      9.8336353    
 42  H               3.1645514      2.7855761 *    9.5183710     10.3172172    
 43  H               9.7363220      9.2687527      2.7647273 *    3.4963393    
 44  H               6.9623602      6.6515590      3.4835629      4.3144399    
 45  H               7.5389412      7.5169440      4.8799886      5.2711223    

                    H              H              H              H         

  1  TA              6.9723919      5.8115700      2.6797661 *    4.0389742    
  2  TA              4.3709429      3.7464025      4.1517129      4.1802515    
  3  SI              9.1034826      7.8679568      2.3478899 *    5.3218302    
  4  P               9.2790533      7.5552170      4.2133169      4.4259172    
  5  P               2.3418035 *    1.4400242 *    5.9024095      4.2122096    
  6  SI              6.0366372      3.8787819      4.7841963      1.4800182 *  
  7  SI              4.5508164      4.2083625      7.5755406      5.9297778    
  8  SI              2.3723568 *    3.9459143      5.8595157      6.4364116    
  9  SI             10.1711295      8.9223889      5.6693063      6.6467429    
 10  N               3.6663197      4.3477670      5.0411583      5.9355450    
 11  N               6.0148629      5.5068301      3.2168540      4.9957993    
 12  C               3.4494724      2.6479128 *    7.4032880      5.0685554    
 13  H               4.1587199      2.7834941 *    7.5681485      4.6742376    
 14  H               3.2830986      2.9735615 *    8.1725554      5.8552661    
 15  N               7.4424700      6.3374009      1.0100097 *    4.3179721    
 16  H               4.5424813      5.3563745      5.2650488      6.7236288    
 17  N               8.7215969      7.6920609      4.1995870      5.8151201    
 18  N               4.9162882      4.2911718      6.1155098      5.0858420    
 19  H               4.5202491      4.9708325      8.2517249      7.1676549    
 20  N               5.7815029      4.2087374      3.7206643      2.6497743 *  
 21  H               9.8771926      7.8958996      5.0615906      4.3665697    
 22  C              10.3514748      8.7054298      5.6879498      5.8046963    
 23  H              11.2640360      9.5878316      6.2619058      6.5349439    
 24  H              10.3191523      8.5688652      6.2564405      5.6930957    
 25  H               3.1293011      5.1822509      7.1350194      7.8909551    
 26  H               5.8734581      5.2867976      8.6823660      6.6115056    
 27  H               8.8460590      8.0935151      4.4260865      6.5712757    
 28  H               5.8898064      5.2730052      6.4437140      5.6491119    
 29  H               7.4462324      5.2360993      5.6667731      2.4273768 *  
 30  H              11.3814994     10.2388496      6.3246489      7.9041663    
 31  H               9.3753806      7.9988792      2.9318707 *    5.2850997    
 32  C              10.0592149      8.5708342      3.8422526      5.5792529    
 33  H              10.7933098      9.1943597      4.5408237      5.9898827    
 34  H              10.5019608      9.1528175      4.2569939      6.3402823    
 35  C               0.9687783 *    2.5814914 *    6.6048848      5.8329179    
 36  H               1.5663625 *    3.2148315      7.4464051      6.5287866    
 37  H               0.0000000      2.5300308 *    6.9079962      6.0242618    
 38  H               2.5300308 *    0.0000000      6.0208276      3.7359125    
 39  H               6.9079962      6.0208276      0.0000000      4.4852224    
 40  H               6.0242618      3.7359125      4.4852224      0.0000000    
 41  H              10.3406610      9.1422665      6.7601977      7.1764993    
 42  H               9.8686694      8.9295331      2.9830974 *    6.7057424    
 43  H               2.8068544 *    4.2256829      5.3393901      6.4399196    
 44  H               3.8650549      3.0179832      3.2355564      3.4240254    
 45  H               5.2995821      3.1206546      5.8639887      2.4144663 *  

                    H              H              H              H         

  1  TA              4.3074625      4.2543342      6.0581510      3.2790375    
  2  TA              6.0259861      6.6846079      4.0338360      1.8630074 *  
  3  SI              6.2775542      1.4800184 *    7.6827176      5.2953638    
  4  P               4.1201430      4.3133404      8.6531885      5.5864533    
  5  P               8.3231932      8.7712943      3.8312133      2.6910213 *  
  6  SI              6.0446775      6.9257638      6.5402050      3.4194864    
  7  SI              7.4298325     10.0564616      5.8719840      4.7747215    
  8  SI              9.2078882      8.6145824      1.4800181 *    3.2855231    
  9  SI              1.4800188 *    5.4149087      9.3628437      6.7244914    
 10  N               7.5455272      7.5942173      2.6755027 *    2.7724195 *  
 11  N               5.0454965      5.1771635      4.8315042      2.8299699 *  
 12  C               8.4764254     10.1307038      5.4120118      4.3119814    
 13  H               8.3889889     10.2226720      6.1312396      4.6226698    
 14  H               9.4009628     10.9650183      5.5979150      4.9972337    
 15  N               5.8951634      2.6616461 *    6.0799972      3.6127684    
 16  H               7.4678298      7.5549240      3.1668528      3.5407354    
 17  N               2.6660690 *    4.4951787      7.6947501      5.2229762    
 18  N               5.9220252      8.4228432      5.4516287      3.7424209    
 19  H               8.2625047     10.7485357      5.7215391      5.4292005    
 20  N               5.1034333      5.9139388      5.6691112      2.5432407 *  
 21  H               5.1793826      5.1126007      9.4877378      6.3252645    
 22  C               2.7392368 *    5.4448576      9.8037552      6.8103296    
 23  H               3.2751772      5.5820872     10.6437711      7.6618393    
 24  H               2.7349339 *    6.3152673     10.0299065      6.9669693    
 25  H              10.1334522      9.7530324      2.3910727 *    4.7445063    
 26  H               7.4964100     10.9999243      7.3494477      6.0429226    
 27  H               3.0631654      4.6096854      7.5934320      5.4841202    
 28  H               5.1947187      8.4745416      6.2340000      4.4703601    
 29  H               5.5628970      7.3049549      7.9861510      4.8260153    
 30  H               2.4228975 *    5.3685059     10.3162100      7.8496740    
 31  H               7.5327395      2.3662459 *    8.0689436      5.7380719    
 32  C               5.0562396      2.7566528 *    8.9519605      6.2059983    
 33  H               5.7086664      3.1645514      9.7363220      6.9623602    
 34  H               4.6364161      2.7855761 *    9.2687527      6.6515590    
 35  C               9.5414845      9.5183710      2.7647273 *    3.4835629    
 36  H               9.8336353     10.3172172      3.4963393      4.3144399    
 37  H              10.3406610      9.8686694      2.8068544 *    3.8650549    
 38  H               9.1422665      8.9295331      4.2256829      3.0179832    
 39  H               6.7601977      2.9830974 *    5.3393901      3.2355564    
 40  H               7.1764993      6.7057424      6.4399196      3.4240254    
 41  H               0.0000000      6.8337081      9.7965668      7.2369161    
 42  H               6.8337081      0.0000000      8.0893298      6.1553775    
 43  H               9.7965668      8.0893298      0.0000000      3.2531225    
 44  H               7.2369161      6.1553775      3.2531225      0.0000000    
 45  H               6.7926652      8.2382099      6.3909152      3.6936001    

                    H         

  1  TA              4.5106333    
  2  TA              3.4899391    
  3  SI              6.9595485    
  4  P               5.4719450    
  5  P               3.0403696    
  6  SI              1.4800226 *  
  7  SI              3.8183835    
  8  SI              5.8463637    
  9  SI              6.7581398    
 10  N               5.2540286    
 11  N               4.9193151    
 12  C               3.0959665    
 13  H               2.5471074 *  
 14  H               3.9654203    
 15  N               5.6582854    
 16  H               6.0871210    
 17  N               6.0062264    
 18  N               3.3590299    
 19  H               5.2061950    
 20  N               2.5566743 *  
 21  H               5.6899367    
 22  C               6.2719496    
 23  H               7.1531095    
 24  H               5.9050367    
 25  H               7.1241149    
 26  H               4.2767129    
 27  H               6.6727640    
 28  H               3.9543464    
 29  H               2.3745408 *  
 30  H               8.1951234    
 31  H               7.2973663    
 32  C               6.9660912    
 33  H               7.5389412    
 34  H               7.5169440    
 35  C               4.8799886    
 36  H               5.2711223    
 37  H               5.2995821    
 38  H               3.1206546    
 39  H               5.8639887    
 40  H               2.4144663 *  
 41  H               6.7926652    
 42  H               8.2382099    
 43  H               6.3909152    
 44  H               3.6936001    
 45  H               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

 TA        

   1   S    1       5.274000    2.480363 (  1.000000) 

   2   S    2       3.202500    1.706188 (  1.000000) 

   3   S    3       1.379700    0.907295 (  1.000000) 

   4   S    4       0.545400    0.452321 (  1.000000) 

   5   S    5       0.065600    0.092382 (  1.000000) 

   6   P    6       2.635200    4.785828 (  1.000000) 

   7   P    7       1.875100    3.127668 (  1.000000) 

   8   P    8       0.772200    1.031816 (  1.000000) 

   9   P    9       0.374900    0.418152 (  1.000000) 

  10   P   10       0.158500    0.142553 (  1.000000) 

  11   D   11       0.935700    1.465206 (  1.000000) 

  12   D   12       0.366400    0.284009 (  1.000000) 

  13   D   13       0.150500    0.059855 (  1.000000) 

  14   D   14       0.061500    0.012501 (  1.000000) 

 TA        

  15   S   15       5.274000    2.480363 (  1.000000) 

  16   S   16       3.202500    1.706188 (  1.000000) 

  17   S   17       1.379700    0.907295 (  1.000000) 

  18   S   18       0.545400    0.452321 (  1.000000) 

  19   S   19       0.065600    0.092382 (  1.000000) 

  20   P   20       2.635200    4.785828 (  1.000000) 

  21   P   21       1.875100    3.127668 (  1.000000) 

  22   P   22       0.772200    1.031816 (  1.000000) 

  23   P   23       0.374900    0.418152 (  1.000000) 

  24   P   24       0.158500    0.142553 (  1.000000) 

  25   D   25       0.935700    1.465206 (  1.000000) 

  26   D   26       0.366400    0.284009 (  1.000000) 

  27   D   27       0.150500    0.059855 (  1.000000) 

  28   D   28       0.061500    0.012501 (  1.000000) 

 SI        

  29   S   29   69379.230000    2.306366 (  0.000757) 
  29   S   30   10354.940000    4.339824 (  0.005932) 
  29   S   31    2333.880000    7.439811 (  0.031088) 
  29   S   32     657.140000   11.559765 (  0.124967) 
  29   S   33     214.300000   15.444442 (  0.386897) 
  29   S   34      77.629000   10.342691 (  0.554888) 

  30   S   35      77.629000    3.315569 (  0.177881) 
  30   S   36      30.631000    5.825437 (  0.627765) 
  30   S   37      12.801000    1.194358 (  0.247623) 

  31   S   38       3.926900    1.988142 (  1.000000) 

  32   S   39       1.452300    0.942871 (  1.000000) 

  33   S   40       0.256200    0.256652 (  1.000000) 

  34   S   41       0.094300    0.121281 (  1.000000) 

  35   P   42     335.480000   18.144760 (  0.008866) 
  35   P   43      78.900000   22.892900 (  0.068299) 
  35   P   44      24.988000   23.170472 (  0.290958) 
  35   P   45       9.219700   16.765484 (  0.732116) 

  36   P   46       3.621100    4.413649 (  0.619879) 
  36   P   47       1.451300    0.997120 (  0.439148) 

  37   P   48       0.505000    0.606812 (  1.000000) 

  38   P   49       0.186300    0.174464 (  1.000000) 

  39   P   50       0.065400    0.047142 (  1.000000) 

  40   D   51       0.450000    0.406941 (  1.000000) 

 P         

  41   S   52   77492.430000    2.605127 (  0.000787) 
  41   S   53   11605.790000    4.866801 (  0.006107) 
  41   S   54    2645.960000    8.249035 (  0.031373) 
  41   S   55     754.980000   12.753201 (  0.124239) 
  41   S   56     248.750000   17.003369 (  0.380893) 
  41   S   57      91.157000   11.770486 (  0.559812) 

  42   S   58      91.157000    3.447943 (  0.163986) 
  42   S   59      36.226000    6.587425 (  0.625950) 
  42   S   60      15.211000    1.439313 (  0.262196) 

  43   S   61       4.713800    2.280019 (  1.000000) 

  44   S   62       1.782700    1.099560 (  1.000000) 

  45   S   63       0.342500    0.319084 (  1.000000) 

  46   S   64       0.124600    0.149468 (  1.000000) 

  47   P   65     384.840000    7.871990 (  0.003240) 
  47   P   66      90.552000    9.924234 (  0.024925) 
  47   P   67      28.806000   10.054388 (  0.105697) 
  47   P   68      10.688000    7.250928 (  0.263229) 
  47   P   69       4.252100    6.258273 (  0.719053) 

  48   P   70       4.252100  -14.036304 ( -1.612739) 
  48   P   71       1.740500    3.433949 (  1.205083) 

  49   P   72       0.597900    0.749421 (  1.000000) 

  50   P   73       0.229200    0.226052 (  1.000000) 

  51   P   74       0.083800    0.064268 (  1.000000) 

  52   D   75       0.550000    0.578155 (  1.000000) 

 P         

  53   S   76   77492.430000    2.605127 (  0.000787) 
  53   S   77   11605.790000    4.866801 (  0.006107) 
  53   S   78    2645.960000    8.249035 (  0.031373) 
  53   S   79     754.980000   12.753201 (  0.124239) 
  53   S   80     248.750000   17.003369 (  0.380893) 
  53   S   81      91.157000   11.770486 (  0.559812) 

  54   S   82      91.157000    3.447943 (  0.163986) 
  54   S   83      36.226000    6.587425 (  0.625950) 
  54   S   84      15.211000    1.439313 (  0.262196) 

  55   S   85       4.713800    2.280019 (  1.000000) 

  56   S   86       1.782700    1.099560 (  1.000000) 

  57   S   87       0.342500    0.319084 (  1.000000) 

  58   S   88       0.124600    0.149468 (  1.000000) 

  59   P   89     384.840000    7.871990 (  0.003240) 
  59   P   90      90.552000    9.924234 (  0.024925) 
  59   P   91      28.806000   10.054388 (  0.105697) 
  59   P   92      10.688000    7.250928 (  0.263229) 
  59   P   93       4.252100    6.258273 (  0.719053) 

  60   P   94       4.252100  -14.036304 ( -1.612739) 
  60   P   95       1.740500    3.433949 (  1.205083) 

  61   P   96       0.597900    0.749421 (  1.000000) 

  62   P   97       0.229200    0.226052 (  1.000000) 

  63   P   98       0.083800    0.064268 (  1.000000) 

  64   D   99       0.550000    0.578155 (  1.000000) 

 SI        

  65   S  100   69379.230000    2.306366 (  0.000757) 
  65   S  101   10354.940000    4.339824 (  0.005932) 
  65   S  102    2333.880000    7.439811 (  0.031088) 
  65   S  103     657.140000   11.559765 (  0.124967) 
  65   S  104     214.300000   15.444442 (  0.386897) 
  65   S  105      77.629000   10.342691 (  0.554888) 

  66   S  106      77.629000    3.315569 (  0.177881) 
  66   S  107      30.631000    5.825437 (  0.627765) 
  66   S  108      12.801000    1.194358 (  0.247623) 

  67   S  109       3.926900    1.988142 (  1.000000) 

  68   S  110       1.452300    0.942871 (  1.000000) 

  69   S  111       0.256200    0.256652 (  1.000000) 

  70   S  112       0.094300    0.121281 (  1.000000) 

  71   P  113     335.480000   18.144760 (  0.008866) 
  71   P  114      78.900000   22.892900 (  0.068299) 
  71   P  115      24.988000   23.170472 (  0.290958) 
  71   P  116       9.219700   16.765484 (  0.732116) 

  72   P  117       3.621100    4.413649 (  0.619879) 
  72   P  118       1.451300    0.997120 (  0.439148) 

  73   P  119       0.505000    0.606812 (  1.000000) 

  74   P  120       0.186300    0.174464 (  1.000000) 

  75   P  121       0.065400    0.047142 (  1.000000) 

  76   D  122       0.450000    0.406941 (  1.000000) 

 SI        

  77   S  123   69379.230000    2.306366 (  0.000757) 
  77   S  124   10354.940000    4.339824 (  0.005932) 
  77   S  125    2333.880000    7.439811 (  0.031088) 
  77   S  126     657.140000   11.559765 (  0.124967) 
  77   S  127     214.300000   15.444442 (  0.386897) 
  77   S  128      77.629000   10.342691 (  0.554888) 

  78   S  129      77.629000    3.315569 (  0.177881) 
  78   S  130      30.631000    5.825437 (  0.627765) 
  78   S  131      12.801000    1.194358 (  0.247623) 

  79   S  132       3.926900    1.988142 (  1.000000) 

  80   S  133       1.452300    0.942871 (  1.000000) 

  81   S  134       0.256200    0.256652 (  1.000000) 

  82   S  135       0.094300    0.121281 (  1.000000) 

  83   P  136     335.480000   18.144760 (  0.008866) 
  83   P  137      78.900000   22.892900 (  0.068299) 
  83   P  138      24.988000   23.170472 (  0.290958) 
  83   P  139       9.219700   16.765484 (  0.732116) 

  84   P  140       3.621100    4.413649 (  0.619879) 
  84   P  141       1.451300    0.997120 (  0.439148) 

  85   P  142       0.505000    0.606812 (  1.000000) 

  86   P  143       0.186300    0.174464 (  1.000000) 

  87   P  144       0.065400    0.047142 (  1.000000) 

  88   D  145       0.450000    0.406941 (  1.000000) 

 SI        

  89   S  146   69379.230000    2.306366 (  0.000757) 
  89   S  147   10354.940000    4.339824 (  0.005932) 
  89   S  148    2333.880000    7.439811 (  0.031088) 
  89   S  149     657.140000   11.559765 (  0.124967) 
  89   S  150     214.300000   15.444442 (  0.386897) 
  89   S  151      77.629000   10.342691 (  0.554888) 

  90   S  152      77.629000    3.315569 (  0.177881) 
  90   S  153      30.631000    5.825437 (  0.627765) 
  90   S  154      12.801000    1.194358 (  0.247623) 

  91   S  155       3.926900    1.988142 (  1.000000) 

  92   S  156       1.452300    0.942871 (  1.000000) 

  93   S  157       0.256200    0.256652 (  1.000000) 

  94   S  158       0.094300    0.121281 (  1.000000) 

  95   P  159     335.480000   18.144760 (  0.008866) 
  95   P  160      78.900000   22.892900 (  0.068299) 
  95   P  161      24.988000   23.170472 (  0.290958) 
  95   P  162       9.219700   16.765484 (  0.732116) 

  96   P  163       3.621100    4.413649 (  0.619879) 
  96   P  164       1.451300    0.997120 (  0.439148) 

  97   P  165       0.505000    0.606812 (  1.000000) 

  98   P  166       0.186300    0.174464 (  1.000000) 

  99   P  167       0.065400    0.047142 (  1.000000) 

 100   D  168       0.450000    0.406941 (  1.000000) 

 SI        

 101   S  169   69379.230000    2.306366 (  0.000757) 
 101   S  170   10354.940000    4.339824 (  0.005932) 
 101   S  171    2333.880000    7.439811 (  0.031088) 
 101   S  172     657.140000   11.559765 (  0.124967) 
 101   S  173     214.300000   15.444442 (  0.386897) 
 101   S  174      77.629000   10.342691 (  0.554888) 

 102   S  175      77.629000    3.315569 (  0.177881) 
 102   S  176      30.631000    5.825437 (  0.627765) 
 102   S  177      12.801000    1.194358 (  0.247623) 

 103   S  178       3.926900    1.988142 (  1.000000) 

 104   S  179       1.452300    0.942871 (  1.000000) 

 105   S  180       0.256200    0.256652 (  1.000000) 

 106   S  181       0.094300    0.121281 (  1.000000) 

 107   P  182     335.480000   18.144760 (  0.008866) 
 107   P  183      78.900000   22.892900 (  0.068299) 
 107   P  184      24.988000   23.170472 (  0.290958) 
 107   P  185       9.219700   16.765484 (  0.732116) 

 108   P  186       3.621100    4.413649 (  0.619879) 
 108   P  187       1.451300    0.997120 (  0.439148) 

 109   P  188       0.505000    0.606812 (  1.000000) 

 110   P  189       0.186300    0.174464 (  1.000000) 

 111   P  190       0.065400    0.047142 (  1.000000) 

 112   D  191       0.450000    0.406941 (  1.000000) 

 N         

 113   S  192    6293.480000    0.991968 (  0.001970) 
 113   S  193     949.044000    1.823240 (  0.014961) 
 113   S  194     218.776000    2.979891 (  0.073501) 
 113   S  195      63.691600    4.000007 (  0.248937) 
 113   S  196      18.828200    3.881008 (  0.602460) 
 113   S  197       2.720230    0.386764 (  0.256202) 

 114   L  198      30.633100    1.038501 (  0.111906)     3.935616 (  0.038312) 
 114   L  199       7.026140    2.834794 (  0.921666)     3.870994 (  0.237403) 
 114   L  200       2.112050   -0.003208 ( -0.002569)     2.967271 (  0.817592) 

 115   L  201       0.684009    0.536051 (  1.000000)     0.886681 (  1.000000) 

 116   L  202       0.200878    0.213850 (  1.000000)     0.191693 (  1.000000) 

 117   D  203       0.913000    1.403568 (  1.000000) 

 N         

 118   S  204    6293.480000    0.991968 (  0.001970) 
 118   S  205     949.044000    1.823240 (  0.014961) 
 118   S  206     218.776000    2.979891 (  0.073501) 
 118   S  207      63.691600    4.000007 (  0.248937) 
 118   S  208      18.828200    3.881008 (  0.602460) 
 118   S  209       2.720230    0.386764 (  0.256202) 

 119   L  210      30.633100    1.038501 (  0.111906)     3.935616 (  0.038312) 
 119   L  211       7.026140    2.834794 (  0.921666)     3.870994 (  0.237403) 
 119   L  212       2.112050   -0.003208 ( -0.002569)     2.967271 (  0.817592) 

 120   L  213       0.684009    0.536051 (  1.000000)     0.886681 (  1.000000) 

 121   L  214       0.200878    0.213850 (  1.000000)     0.191693 (  1.000000) 

 122   D  215       0.913000    1.403568 (  1.000000) 

 C         

 123   S  216    4563.240000    0.778202 (  0.001967) 
 123   S  217     682.024000    1.448695 (  0.015231) 
 123   S  218     154.973000    2.383089 (  0.076127) 
 123   S  219      44.455300    3.200089 (  0.260801) 
 123   S  220      13.029000    3.013004 (  0.616462) 
 123   S  221       1.827730    0.247599 (  0.221006) 

 124   L  222      20.964200    0.800629 (  0.114660)     2.573592 (  0.040249) 
 124   L  223       4.803310    2.127420 (  0.919999)     2.408248 (  0.237594) 
 124   L  224       1.459330   -0.002868 ( -0.003031)     1.865281 (  0.815854) 

 125   L  225       0.483456    0.413217 (  1.000000)     0.574627 (  1.000000) 

 126   L  226       0.145585    0.167976 (  1.000000)     0.128185 (  1.000000) 

 127   D  227       0.626000    0.725128 (  1.000000) 

 H         

 128   S  228      33.865000    0.255069 (  0.025494) 
 128   S  229       5.094790    0.460109 (  0.190373) 
 128   S  230       1.158790    0.678321 (  0.852161) 

 129   S  231       0.325840    0.307371 (  1.000000) 

 130   S  232       0.102741    0.129336 (  1.000000) 

 131   P  233       0.750000    0.994871 (  1.000000) 

 H         

 132   S  234      33.865000    0.255069 (  0.025494) 
 132   S  235       5.094790    0.460109 (  0.190373) 
 132   S  236       1.158790    0.678321 (  0.852161) 

 133   S  237       0.325840    0.307371 (  1.000000) 

 134   S  238       0.102741    0.129336 (  1.000000) 

 135   P  239       0.750000    0.994871 (  1.000000) 

 N         

 136   S  240    6293.480000    0.991968 (  0.001970) 
 136   S  241     949.044000    1.823240 (  0.014961) 
 136   S  242     218.776000    2.979891 (  0.073501) 
 136   S  243      63.691600    4.000007 (  0.248937) 
 136   S  244      18.828200    3.881008 (  0.602460) 
 136   S  245       2.720230    0.386764 (  0.256202) 

 137   L  246      30.633100    1.038501 (  0.111906)     3.935616 (  0.038312) 
 137   L  247       7.026140    2.834794 (  0.921666)     3.870994 (  0.237403) 
 137   L  248       2.112050   -0.003208 ( -0.002569)     2.967271 (  0.817592) 

 138   L  249       0.684009    0.536051 (  1.000000)     0.886681 (  1.000000) 

 139   L  250       0.200878    0.213850 (  1.000000)     0.191693 (  1.000000) 

 140   D  251       0.913000    1.403568 (  1.000000) 

 H         

 141   S  252      33.865000    0.255069 (  0.025494) 
 141   S  253       5.094790    0.460109 (  0.190373) 
 141   S  254       1.158790    0.678321 (  0.852161) 

 142   S  255       0.325840    0.307371 (  1.000000) 

 143   S  256       0.102741    0.129336 (  1.000000) 

 144   P  257       0.750000    0.994871 (  1.000000) 

 N         

 145   S  258    6293.480000    0.991968 (  0.001970) 
 145   S  259     949.044000    1.823240 (  0.014961) 
 145   S  260     218.776000    2.979891 (  0.073501) 
 145   S  261      63.691600    4.000007 (  0.248937) 
 145   S  262      18.828200    3.881008 (  0.602460) 
 145   S  263       2.720230    0.386764 (  0.256202) 

 146   L  264      30.633100    1.038501 (  0.111906)     3.935616 (  0.038312) 
 146   L  265       7.026140    2.834794 (  0.921666)     3.870994 (  0.237403) 
 146   L  266       2.112050   -0.003208 ( -0.002569)     2.967271 (  0.817592) 

 147   L  267       0.684009    0.536051 (  1.000000)     0.886681 (  1.000000) 

 148   L  268       0.200878    0.213850 (  1.000000)     0.191693 (  1.000000) 

 149   D  269       0.913000    1.403568 (  1.000000) 

 N         

 150   S  270    6293.480000    0.991968 (  0.001970) 
 150   S  271     949.044000    1.823240 (  0.014961) 
 150   S  272     218.776000    2.979891 (  0.073501) 
 150   S  273      63.691600    4.000007 (  0.248937) 
 150   S  274      18.828200    3.881008 (  0.602460) 
 150   S  275       2.720230    0.386764 (  0.256202) 

 151   L  276      30.633100    1.038501 (  0.111906)     3.935616 (  0.038312) 
 151   L  277       7.026140    2.834794 (  0.921666)     3.870994 (  0.237403) 
 151   L  278       2.112050   -0.003208 ( -0.002569)     2.967271 (  0.817592) 

 152   L  279       0.684009    0.536051 (  1.000000)     0.886681 (  1.000000) 

 153   L  280       0.200878    0.213850 (  1.000000)     0.191693 (  1.000000) 

 154   D  281       0.913000    1.403568 (  1.000000) 

 H         

 155   S  282      33.865000    0.255069 (  0.025494) 
 155   S  283       5.094790    0.460109 (  0.190373) 
 155   S  284       1.158790    0.678321 (  0.852161) 

 156   S  285       0.325840    0.307371 (  1.000000) 

 157   S  286       0.102741    0.129336 (  1.000000) 

 158   P  287       0.750000    0.994871 (  1.000000) 

 N         

 159   S  288    6293.480000    0.991968 (  0.001970) 
 159   S  289     949.044000    1.823240 (  0.014961) 
 159   S  290     218.776000    2.979891 (  0.073501) 
 159   S  291      63.691600    4.000007 (  0.248937) 
 159   S  292      18.828200    3.881008 (  0.602460) 
 159   S  293       2.720230    0.386764 (  0.256202) 

 160   L  294      30.633100    1.038501 (  0.111906)     3.935616 (  0.038312) 
 160   L  295       7.026140    2.834794 (  0.921666)     3.870994 (  0.237403) 
 160   L  296       2.112050   -0.003208 ( -0.002569)     2.967271 (  0.817592) 

 161   L  297       0.684009    0.536051 (  1.000000)     0.886681 (  1.000000) 

 162   L  298       0.200878    0.213850 (  1.000000)     0.191693 (  1.000000) 

 163   D  299       0.913000    1.403568 (  1.000000) 

 H         

 164   S  300      33.865000    0.255069 (  0.025494) 
 164   S  301       5.094790    0.460109 (  0.190373) 
 164   S  302       1.158790    0.678321 (  0.852161) 

 165   S  303       0.325840    0.307371 (  1.000000) 

 166   S  304       0.102741    0.129336 (  1.000000) 

 167   P  305       0.750000    0.994871 (  1.000000) 

 C         

 168   S  306    4563.240000    0.778202 (  0.001967) 
 168   S  307     682.024000    1.448695 (  0.015231) 
 168   S  308     154.973000    2.383089 (  0.076127) 
 168   S  309      44.455300    3.200089 (  0.260801) 
 168   S  310      13.029000    3.013004 (  0.616462) 
 168   S  311       1.827730    0.247599 (  0.221006) 

 169   L  312      20.964200    0.800629 (  0.114660)     2.573592 (  0.040249) 
 169   L  313       4.803310    2.127420 (  0.919999)     2.408248 (  0.237594) 
 169   L  314       1.459330   -0.002868 ( -0.003031)     1.865281 (  0.815854) 

 170   L  315       0.483456    0.413217 (  1.000000)     0.574627 (  1.000000) 

 171   L  316       0.145585    0.167976 (  1.000000)     0.128185 (  1.000000) 

 172   D  317       0.626000    0.725128 (  1.000000) 

 H         

 173   S  318      33.865000    0.255069 (  0.025494) 
 173   S  319       5.094790    0.460109 (  0.190373) 
 173   S  320       1.158790    0.678321 (  0.852161) 

 174   S  321       0.325840    0.307371 (  1.000000) 

 175   S  322       0.102741    0.129336 (  1.000000) 

 176   P  323       0.750000    0.994871 (  1.000000) 

 H         

 177   S  324      33.865000    0.255069 (  0.025494) 
 177   S  325       5.094790    0.460109 (  0.190373) 
 177   S  326       1.158790    0.678321 (  0.852161) 

 178   S  327       0.325840    0.307371 (  1.000000) 

 179   S  328       0.102741    0.129336 (  1.000000) 

 180   P  329       0.750000    0.994871 (  1.000000) 

 H         

 181   S  330      33.865000    0.255069 (  0.025494) 
 181   S  331       5.094790    0.460109 (  0.190373) 
 181   S  332       1.158790    0.678321 (  0.852161) 

 182   S  333       0.325840    0.307371 (  1.000000) 

 183   S  334       0.102741    0.129336 (  1.000000) 

 184   P  335       0.750000    0.994871 (  1.000000) 

 H         

 185   S  336      33.865000    0.255069 (  0.025494) 
 185   S  337       5.094790    0.460109 (  0.190373) 
 185   S  338       1.158790    0.678321 (  0.852161) 

 186   S  339       0.325840    0.307371 (  1.000000) 

 187   S  340       0.102741    0.129336 (  1.000000) 

 188   P  341       0.750000    0.994871 (  1.000000) 

 H         

 189   S  342      33.865000    0.255069 (  0.025494) 
 189   S  343       5.094790    0.460109 (  0.190373) 
 189   S  344       1.158790    0.678321 (  0.852161) 

 190   S  345       0.325840    0.307371 (  1.000000) 

 191   S  346       0.102741    0.129336 (  1.000000) 

 192   P  347       0.750000    0.994871 (  1.000000) 

 H         

 193   S  348      33.865000    0.255069 (  0.025494) 
 193   S  349       5.094790    0.460109 (  0.190373) 
 193   S  350       1.158790    0.678321 (  0.852161) 

 194   S  351       0.325840    0.307371 (  1.000000) 

 195   S  352       0.102741    0.129336 (  1.000000) 

 196   P  353       0.750000    0.994871 (  1.000000) 

 H         

 197   S  354      33.865000    0.255069 (  0.025494) 
 197   S  355       5.094790    0.460109 (  0.190373) 
 197   S  356       1.158790    0.678321 (  0.852161) 

 198   S  357       0.325840    0.307371 (  1.000000) 

 199   S  358       0.102741    0.129336 (  1.000000) 

 200   P  359       0.750000    0.994871 (  1.000000) 

 H         

 201   S  360      33.865000    0.255069 (  0.025494) 
 201   S  361       5.094790    0.460109 (  0.190373) 
 201   S  362       1.158790    0.678321 (  0.852161) 

 202   S  363       0.325840    0.307371 (  1.000000) 

 203   S  364       0.102741    0.129336 (  1.000000) 

 204   P  365       0.750000    0.994871 (  1.000000) 

 H         

 205   S  366      33.865000    0.255069 (  0.025494) 
 205   S  367       5.094790    0.460109 (  0.190373) 
 205   S  368       1.158790    0.678321 (  0.852161) 

 206   S  369       0.325840    0.307371 (  1.000000) 

 207   S  370       0.102741    0.129336 (  1.000000) 

 208   P  371       0.750000    0.994871 (  1.000000) 

 C         

 209   S  372    4563.240000    0.778202 (  0.001967) 
 209   S  373     682.024000    1.448695 (  0.015231) 
 209   S  374     154.973000    2.383089 (  0.076127) 
 209   S  375      44.455300    3.200089 (  0.260801) 
 209   S  376      13.029000    3.013004 (  0.616462) 
 209   S  377       1.827730    0.247599 (  0.221006) 

 210   L  378      20.964200    0.800629 (  0.114660)     2.573592 (  0.040249) 
 210   L  379       4.803310    2.127420 (  0.919999)     2.408248 (  0.237594) 
 210   L  380       1.459330   -0.002868 ( -0.003031)     1.865281 (  0.815854) 

 211   L  381       0.483456    0.413217 (  1.000000)     0.574627 (  1.000000) 

 212   L  382       0.145585    0.167976 (  1.000000)     0.128185 (  1.000000) 

 213   D  383       0.626000    0.725128 (  1.000000) 

 H         

 214   S  384      33.865000    0.255069 (  0.025494) 
 214   S  385       5.094790    0.460109 (  0.190373) 
 214   S  386       1.158790    0.678321 (  0.852161) 

 215   S  387       0.325840    0.307371 (  1.000000) 

 216   S  388       0.102741    0.129336 (  1.000000) 

 217   P  389       0.750000    0.994871 (  1.000000) 

 H         

 218   S  390      33.865000    0.255069 (  0.025494) 
 218   S  391       5.094790    0.460109 (  0.190373) 
 218   S  392       1.158790    0.678321 (  0.852161) 

 219   S  393       0.325840    0.307371 (  1.000000) 

 220   S  394       0.102741    0.129336 (  1.000000) 

 221   P  395       0.750000    0.994871 (  1.000000) 

 C         

 222   S  396    4563.240000    0.778202 (  0.001967) 
 222   S  397     682.024000    1.448695 (  0.015231) 
 222   S  398     154.973000    2.383089 (  0.076127) 
 222   S  399      44.455300    3.200089 (  0.260801) 
 222   S  400      13.029000    3.013004 (  0.616462) 
 222   S  401       1.827730    0.247599 (  0.221006) 

 223   L  402      20.964200    0.800629 (  0.114660)     2.573592 (  0.040249) 
 223   L  403       4.803310    2.127420 (  0.919999)     2.408248 (  0.237594) 
 223   L  404       1.459330   -0.002868 ( -0.003031)     1.865281 (  0.815854) 

 224   L  405       0.483456    0.413217 (  1.000000)     0.574627 (  1.000000) 

 225   L  406       0.145585    0.167976 (  1.000000)     0.128185 (  1.000000) 

 226   D  407       0.626000    0.725128 (  1.000000) 

 H         

 227   S  408      33.865000    0.255069 (  0.025494) 
 227   S  409       5.094790    0.460109 (  0.190373) 
 227   S  410       1.158790    0.678321 (  0.852161) 

 228   S  411       0.325840    0.307371 (  1.000000) 

 229   S  412       0.102741    0.129336 (  1.000000) 

 230   P  413       0.750000    0.994871 (  1.000000) 

 H         

 231   S  414      33.865000    0.255069 (  0.025494) 
 231   S  415       5.094790    0.460109 (  0.190373) 
 231   S  416       1.158790    0.678321 (  0.852161) 

 232   S  417       0.325840    0.307371 (  1.000000) 

 233   S  418       0.102741    0.129336 (  1.000000) 

 234   P  419       0.750000    0.994871 (  1.000000) 

 H         

 235   S  420      33.865000    0.255069 (  0.025494) 
 235   S  421       5.094790    0.460109 (  0.190373) 
 235   S  422       1.158790    0.678321 (  0.852161) 

 236   S  423       0.325840    0.307371 (  1.000000) 

 237   S  424       0.102741    0.129336 (  1.000000) 

 238   P  425       0.750000    0.994871 (  1.000000) 

 H         

 239   S  426      33.865000    0.255069 (  0.025494) 
 239   S  427       5.094790    0.460109 (  0.190373) 
 239   S  428       1.158790    0.678321 (  0.852161) 

 240   S  429       0.325840    0.307371 (  1.000000) 

 241   S  430       0.102741    0.129336 (  1.000000) 

 242   P  431       0.750000    0.994871 (  1.000000) 

 H         

 243   S  432      33.865000    0.255069 (  0.025494) 
 243   S  433       5.094790    0.460109 (  0.190373) 
 243   S  434       1.158790    0.678321 (  0.852161) 

 244   S  435       0.325840    0.307371 (  1.000000) 

 245   S  436       0.102741    0.129336 (  1.000000) 

 246   P  437       0.750000    0.994871 (  1.000000) 

 H         

 247   S  438      33.865000    0.255069 (  0.025494) 
 247   S  439       5.094790    0.460109 (  0.190373) 
 247   S  440       1.158790    0.678321 (  0.852161) 

 248   S  441       0.325840    0.307371 (  1.000000) 

 249   S  442       0.102741    0.129336 (  1.000000) 

 250   P  443       0.750000    0.994871 (  1.000000) 

 H         

 251   S  444      33.865000    0.255069 (  0.025494) 
 251   S  445       5.094790    0.460109 (  0.190373) 
 251   S  446       1.158790    0.678321 (  0.852161) 

 252   S  447       0.325840    0.307371 (  1.000000) 

 253   S  448       0.102741    0.129336 (  1.000000) 

 254   P  449       0.750000    0.994871 (  1.000000) 

 H         

 255   S  450      33.865000    0.255069 (  0.025494) 
 255   S  451       5.094790    0.460109 (  0.190373) 
 255   S  452       1.158790    0.678321 (  0.852161) 

 256   S  453       0.325840    0.307371 (  1.000000) 

 257   S  454       0.102741    0.129336 (  1.000000) 

 258   P  455       0.750000    0.994871 (  1.000000) 

 H         

 259   S  456      33.865000    0.255069 (  0.025494) 
 259   S  457       5.094790    0.460109 (  0.190373) 
 259   S  458       1.158790    0.678321 (  0.852161) 

 260   S  459       0.325840    0.307371 (  1.000000) 

 261   S  460       0.102741    0.129336 (  1.000000) 

 262   P  461       0.750000    0.994871 (  1.000000) 

 H         

 263   S  462      33.865000    0.255069 (  0.025494) 
 263   S  463       5.094790    0.460109 (  0.190373) 
 263   S  464       1.158790    0.678321 (  0.852161) 

 264   S  465       0.325840    0.307371 (  1.000000) 

 265   S  466       0.102741    0.129336 (  1.000000) 

 266   P  467       0.750000    0.994871 (  1.000000) 

 TOTAL NUMBER OF SHELLS              =  266
 TOTAL NUMBER OF BASIS FUNCTIONS     =  623
 NUMBER OF ELECTRONS                 =  338
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =  169
 NUMBER OF OCCUPIED ORBITALS (BETA ) =  169
 TOTAL NUMBER OF ATOMS               =   45
 THE NUCLEAR REPULSION ENERGY IS     7225.1197474225

     $CONTRL OPTIONS
     ---------------
     SCFTYP=RHF          RUNTYP=GRADIENT     EXETYP=RUN     
     MPLEVL=       0     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     MAXIT =     100
     NPRINT=      -5     IREST =       0     COORD =UNIQUE  
     ECP   =READ         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       0
     NOSYM =       0     INTTYP=POPLE        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       F     FRIEND=             CITYP =NONE    
     DFTTYP=B3LYP5  

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY= 20000000     TIMLIM=  6000000.0 SEC.
     COREFL=       F     PTIME =        F     XDR   =       F
     BALTYP=LOOP    

          --------------
          ECP POTENTIALS
          --------------

 PARAMETERS FOR "TA-CRENB" ON ATOM    1 WITH ZCORE  60 AND LMAX  4 ARE
 FOR L= 4      COEFF    N           ZETA
    1       -0.45041    2        0.97380
    2       -7.63837    2        2.72210
    3      -43.87856    2        7.14250
    4      -97.77507    2       18.33260
    5     -287.56149    2       63.04660
    6      -46.50050    1      201.99899
 FOR L= 0      COEFF    N           ZETA
    1      -40.60096    2        2.10870
    2      126.83788    2        2.46820
    3     -235.24431    2        3.29310
    4      445.97168    2        4.87940
    5     -389.18530    2        7.62050
    6      355.67026    2       12.02050
    7       28.51910    1       35.52090
    8        6.77081    0       30.82360
 FOR L= 1      COEFF    N           ZETA
    1       -0.09473    2        0.57340
    2       59.86339    2        2.51550
    3     -192.32298    2        3.03670
    4      388.45581    2        4.18940
    5     -359.23679    2        6.30660
    6      300.74194    2        9.71700
    7       34.81594    1       25.63400
    8        5.73218    0       34.21420
 FOR L= 2      COEFF    N           ZETA
    1       -0.03178    2        0.37210
    2       37.44373    2        1.78380
    3     -120.92506    2        2.09550
    4      226.60716    2        2.76590
    5     -243.61963    2        3.95750
    6      210.83656    2        5.68820
    7       53.84715    1       15.65960
    8        6.98263    0       43.08680
 FOR L= 3      COEFF    N           ZETA
    1       26.30928    2        0.76930
    2      -63.06319    2        0.85350
    3       55.48676    2        1.00040
    4      -12.49589    2        1.13390
    5       24.29886    2        3.51350
    6       89.15798    2       10.11850
    7       32.28345    1       26.51480
    8        1.07911    0       58.97980

 PARAMETERS FOR "TA-CRENB" ON ATOM    2 ARE THE SAME AS ATOM   1

 THE ECP RUN REMOVES  120 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
 THE ADJUSTED NUCLEAR REPULSION ENERGY=     2909.4339170733
          ECP ANGULAR INTS.........     0.00 SECONDS

          ----------------
          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


          ----------------   ------------------------------------
          DFT CODE OPTIONS   PROGRAM WRITTEN BY ALEX A. GRANOVSKY
          ----------------   ------------------------------------
          NRAD   =   63      LMAX   =  29 ( 302 POINTS PER SHELL)
          ANGPRN =    T      RADPRN =   T
          KAP    =   5.000
          CUTOFF = 1.0E-10   CUTAO  = 1.0E-10
          CUTWGT = 1.0E-20   CUTORB = 1.0E-15
          CUTGG1 = 1.0E-13   CUTGG2 = 1.0E-13
          CUTGG3 = 1.0E-13   CUTGG4 = 1.0E-30
          B3LYP  =  NWCHEM  



          EXTRAPOLATION IN EFFECT
          DAMPING IN EFFECT
          LEVEL SHIFTING IN EFFECT
          DIIS IN EFFECT

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

 ATTENTION! AO INTEGRALS WILL BE PACKED.
 THRESHOLD FOR PACKING PKTHR =  0.10000000D-01

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

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   = 623

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

 CPU        TIME:   STEP =      0.02 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.37 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      4.26%,  TOTAL =       4.26%

                    --------------------------------
                    SINGLE POINT ENERGY AND GRADIENT
                    --------------------------------
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =     20.75 ,  TOTAL =       20.8 SECONDS (    0.3 MIN)
 WALL CLOCK TIME:   STEP =     20.78 ,  TOTAL =       21.1 SECONDS (    0.4 MIN)
 CPU UTILIZATION:   STEP =     99.85%,  TOTAL =      98.19%

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES   2518670 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
   109 ORBITALS ARE OCCUPIED (   53 CORE ORBITALS).
    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   
 ...... END OF INITIAL ORBITAL SELECTION ......

 CPU        TIME:   STEP =      2.69 ,  TOTAL =       23.5 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      2.72 ,  TOTAL =       23.9 SECONDS (    0.4 MIN)
 CPU UTILIZATION:   STEP =     98.65%,  TOTAL =      98.24%
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =       23.5 SECONDS (    0.4 MIN)
 WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =       23.9 SECONDS (    0.4 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      98.10%

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T

                                                                              NONZERO    BLOCKS
 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0 -2737.436405929 -2737.436405929   0.878254791   2.145613572             -1 812441580
   2  1  0 -2738.097925680    -0.661519752   0.686343996   0.168037703             -1 807391733
   3  2  0 -2740.193668016    -2.095742336   0.389991785   0.223608738             -1 812515653
   4  3  0 -2741.700037909    -1.506369893   0.165278622   0.106162857             -1 827098453
   5  4  0 -2742.019870676    -0.319832766   0.090075288   0.045621928             -1 825564106
   6  5  0 -2742.136931171    -0.117060496   0.041328621   0.023746529             -1 834981752
   7  6  0 -2742.151483404    -0.014552233   0.013464744   0.009608411             -1 843818723
   8  7  0 -2742.156106096    -0.004622692   0.004006979   0.001922422             -1 852228783
   9  8  0 -2742.156486096    -0.000380000   0.002977151   0.001073354             -1 865638823
  10  9  0 -2742.156537189    -0.000051093   0.004261725   0.000361180             -1 877227390
  11 10  0 -2742.156550902    -0.000013713   0.000492952   0.000096170             -1 858680644
  12 11  0 -2742.156552043    -0.000001141   0.000336274   0.000023450             -1 872795470
  13 12  0 -2742.156552121    -0.000000078   0.000091929   0.000011010             -1 882771659
  14 13  0 -2742.156552131    -0.000000010   0.000013212   0.000003040     2049200234 894481296
  15 14  0 -2742.156552130     0.000000001   0.000009315   0.000002050     1768301556 905920371

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=    2377.2 SECONDS (     158.5 SEC/ITER)
     OF THE ABOVE TIME, DFT PART=     389.6 SECONDS (      26.0 SEC/ITER)
     FOCK TIME ON FIRST ITERATION=     206.2, LAST ITERATION=      99.3
     TIME TO SOLVE SCF EQUATIONS=      13.8 SECONDS (       0.9 SEC/ITER)

 FINAL ENERGY IS    -2742.1565521302 AFTER  15 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY IS     -191.7996832703
 INTEGRATED TOTAL ELECTRON NUMBER  IS      218.0003048310

 ...... END OF DFT CALCULATION ......

 CPU        TIME:   STEP =   2391.55 ,  TOTAL =     2415.0 SECONDS (   40.3 MIN)
 WALL CLOCK TIME:   STEP =   2426.03 ,  TOTAL =     2449.9 SECONDS (   40.8 MIN)
 CPU UTILIZATION:   STEP =     98.58%,  TOTAL =      98.57%
 ..... END OF 1-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =    135.89 ,  TOTAL =     2550.9 SECONDS (   42.5 MIN)
 WALL CLOCK TIME:   STEP =    137.04 ,  TOTAL =     2587.0 SECONDS (   43.1 MIN)
 CPU UTILIZATION:   STEP =     99.16%,  TOTAL =      98.60%

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS    2014145 WORDS.
 USING    2951562 WORDS OF MEMORY.

 ...... END OF 2-ELECTRON GRADIENT ......

 CPU        TIME:   STEP =    521.64 ,  TOTAL =     3072.5 SECONDS (   51.2 MIN)
 WALL CLOCK TIME:   STEP =    521.63 ,  TOTAL =     3108.6 SECONDS (   51.8 MIN)
 CPU UTILIZATION:   STEP =    100.00%,  TOTAL =      98.84%
  $VIB   
          IVIB=   0 IATOM=   0 ICOORD=   0 E=    -2742.1565521302
  1.871356856E-03 1.031826715E-02 9.632136600E-03 6.486973063E-03 1.715806953E-02
  2.018854292E-02 3.995916437E-03 9.886496068E-03-1.022781178E-02-7.861203686E-03
  6.739374589E-03-1.049541871E-02-6.857733142E-03 6.176754717E-03 1.395661601E-02
  1.104093049E-02 1.463744265E-03-2.074271601E-03 4.155461418E-03-7.005518203E-03
  1.766008953E-02 1.155837031E-02-7.283862191E-03 1.620964778E-02 5.181098085E-03
  9.329718193E-03-7.626892053E-03-1.453344857E-02-8.803841044E-04-9.060089604E-03
  6.761343377E-03 1.764944167E-03-1.772798440E-02 7.343460758E-02 3.266585813E-02
  7.603351153E-02-8.438095412E-02-7.362213251E-02 8.222646870E-03 7.247839308E-03
  4.065591188E-02-1.047517627E-01-1.670514996E-03-1.086257278E-02 2.497200841E-03
  7.747853211E-04-1.307466182E-04 4.791172975E-03-1.128103729E-02-8.952581948E-03
  3.976993068E-03-5.405527642E-03 4.930892709E-03-8.112999380E-03 4.973362480E-04
  4.644932988E-03-5.616503457E-03-4.321288799E-03-5.619869609E-03 2.303421005E-03
  8.572018945E-03 2.792009295E-03-2.972416719E-04 4.549404138E-02 1.001528442E-01
 -6.667758077E-03-3.001179789E-02-4.248717177E-02 9.940741095E-02-2.516483193E-02
 -7.410882836E-02-8.216847636E-02 2.622762499E-03 3.132472235E-03-3.250776222E-03
 -1.009314526E-03-4.149618710E-03-1.211573465E-03 6.088744496E-03 3.312480457E-03
 -3.923188475E-03 2.846831846E-03-3.247381238E-03 5.574769952E-03-2.725249562E-03
 -2.565270679E-03 3.546417973E-03 2.446882985E-03-1.034899951E-03 2.786520106E-03
 -4.845935348E-03-7.237749845E-04 9.152322654E-04-1.370061156E-02 4.055788764E-02
 -1.080659561E-01-8.801184313E-02-2.182945114E-02 6.855133617E-02 9.555743393E-02
 -2.769740671E-02 5.217328719E-02 5.694591354E-04-3.504814874E-02 1.078616237E-01
  6.246715010E-02-3.762624823E-02-8.355697470E-02-7.232987799E-02 7.941574792E-02
 -4.003032049E-02 9.325803758E-03-5.254009262E-03-1.128209947E-03 2.832764169E-03
  3.383638663E-03-3.064353328E-03-4.456523788E-03 3.015843309E-05 7.811668242E-05
  2.147549464E-03-4.717028553E-03 1.295629339E-03 1.423251900E-03-2.273911386E-04
  5.080939698E-03-3.468845969E-03 4.473906538E-03-1.595292590E-03 1.282364053E-02
 -6.492601131E-03-7.267528401E-03-6.187813635E-03-1.419211269E-03-4.821879660E-03
  0.000000000E+00 0.000000000E+00 0.000000000E+00

..... END OF SINGLE POINT GRADIENT .....

 CPU        TIME:   STEP =      0.00 ,  TOTAL =     3072.5 SECONDS (   51.2 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     3108.6 SECONDS (   51.8 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      98.84%

                         I/O STATISTICS:
 DATA READ TOTAL =      484.492 MB,  DATA WRITTEN TOTAL =      191.478 MB

     7782531 WORDS OF    DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY 13:10:27 LT  10-JUL-2006