Distributed Data Interface kickoff program.
 Initiating 1 compute processes on 1 nodes to run the following command:
 E:\WinGAMESS/gamess.06.exe dft 

          ******************************************************
          *         GAMESS VERSION = 22 FEB 2006 (R2)          *
          *             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)        *
          ******************* WINDOWS VERSION ******************

     SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
     AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
     CONTRIBUTIONS TO THE CODE:
     IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
     PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
     MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
     HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
     LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.

     ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
          NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI
     UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH
     UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
          OLIVIER QUINET, BENOIT CHAMPAGNE
     UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
     INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
 EXECUTION OF GAMESS BEGUN Mon Jun 12 22:58:07 2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL RUNTYP=GRADIENT SCFTYP=RHF PP=READ MAXIT=100 nprint=-5 $END            
 INPUT CARD> $SYSTEM MWORDS=20 TIMLIM=100000 $END                                           
 INPUT CARD> $STATPT NSTEP=100 $END                                                         
 INPUT CARD> $scf dirscf=.t. $end                                                           
 INPUT CARD> $dft dfttyp=b3lyp $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                                                                         

 ..... DONE SETTING UP THE RUN .....
   20000000 WORDS OF MEMORY AVAILABLE

     GRID-BASED DFT OPTIONS
     ----------------------
     DFTTYP=B3LYP        QOP   =   0.000     PFTYP =NONE    
     NRAD  =      96     NTHE  =      12     NPHI  =      24
     NRAD0 =      24     NTHE0 =       8     NPHI0 =      16
      SWOFF=    5.00E-03 (PURE SCF -> DFT)
     SWITCH=    3.00E-04 (COARSE -> TIGHT GRID)
     THRESH=    0.00E+00 GTHRE=    1.00E+00


     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  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)

 TA        

      1   S       1             5.2740000    1.000000000000

      2   S       2             3.2025000    1.000000000000

      3   S       3             1.3797000    1.000000000000

      4   S       4             0.5454000    1.000000000000

      5   S       5             0.0656000    1.000000000000

      6   P       6             2.6352000    1.000000000000

      7   P       7             1.8751000    1.000000000000

      8   P       8             0.7722000    1.000000000000

      9   P       9             0.3749000    1.000000000000

     10   P      10             0.1585000    1.000000000000

     11   D      11             0.9357000    1.000000000000

     12   D      12             0.3664000    1.000000000000

     13   D      13             0.1505000    1.000000000000

     14   D      14             0.0615000    1.000000000000

 TA        

     15   S      15             5.2740000    1.000000000000

     16   S      16             3.2025000    1.000000000000

     17   S      17             1.3797000    1.000000000000

     18   S      18             0.5454000    1.000000000000

     19   S      19             0.0656000    1.000000000000

     20   P      20             2.6352000    1.000000000000

     21   P      21             1.8751000    1.000000000000

     22   P      22             0.7722000    1.000000000000

     23   P      23             0.3749000    1.000000000000

     24   P      24             0.1585000    1.000000000000

     25   D      25             0.9357000    1.000000000000

     26   D      26             0.3664000    1.000000000000

     27   D      27             0.1505000    1.000000000000

     28   D      28             0.0615000    1.000000000000

 SI        

     29   S      29         69379.2300000    0.000757000258
     29   S      30         10354.9400000    0.005932002023
     29   S      31          2333.8800000    0.031088010602
     29   S      32           657.1400000    0.124967042617
     29   S      33           214.3000000    0.386897131941
     29   S      34            77.6290000    0.554888189230

     30   S      35            77.6290000    0.177881167031
     30   S      36            30.6310000    0.627765589472
     30   S      37            12.8010000    0.247623232518

     31   S      38             3.9269000    1.000000000000

     32   S      39             1.4523000    1.000000000000

     33   S      40             0.2562000    1.000000000000

     34   S      41             0.0943000    1.000000000000

     35   P      42           335.4800000    0.008866002454
     35   P      43            78.9000000    0.068299018904
     35   P      44            24.9880000    0.290958080531
     35   P      45             9.2197000    0.732116202635

     36   P      46             3.6211000    0.619879149113
     36   P      47             1.4513000    0.439148105638

     37   P      48             0.5050000    1.000000000000

     38   P      49             0.1863000    1.000000000000

     39   P      50             0.0654000    1.000000000000

     40   D      51             0.4500000    1.000000000000

 P         

     41   S      52         77492.4300000    0.000786999225
     41   S      53         11605.7900000    0.006106993986
     41   S      54          2645.9600000    0.031372969105
     41   S      55           754.9800000    0.124238877653
     41   S      56           248.7500000    0.380892624909
     41   S      57            91.1570000    0.559811448715

     42   S      58            91.1570000    0.163986247350
     42   S      59            36.2260000    0.625950944158
     42   S      60            15.2110000    0.262196395486

     43   S      61             4.7138000    1.000000000000

     44   S      62             1.7827000    1.000000000000

     45   S      63             0.3425000    1.000000000000

     46   S      64             0.1246000    1.000000000000

     47   P      65           384.8400000    0.003239994020
     47   P      66            90.5520000    0.024924953996
     47   P      67            28.8060000    0.105696804916
     47   P      68            10.6880000    0.263228514161
     47   P      69             4.2521000    0.719051672850

     48   P      70             4.2521000   -1.612717667822
     48   P      71             1.7405000    1.205067060009

     49   P      72             0.5979000    1.000000000000

     50   P      73             0.2292000    1.000000000000

     51   P      74             0.0838000    1.000000000000

     52   D      75             0.5500000    1.000000000000

 P         

     53   S      76         77492.4300000    0.000786999225
     53   S      77         11605.7900000    0.006106993986
     53   S      78          2645.9600000    0.031372969105
     53   S      79           754.9800000    0.124238877653
     53   S      80           248.7500000    0.380892624909
     53   S      81            91.1570000    0.559811448715

     54   S      82            91.1570000    0.163986247350
     54   S      83            36.2260000    0.625950944158
     54   S      84            15.2110000    0.262196395486

     55   S      85             4.7138000    1.000000000000

     56   S      86             1.7827000    1.000000000000

     57   S      87             0.3425000    1.000000000000

     58   S      88             0.1246000    1.000000000000

     59   P      89           384.8400000    0.003239994020
     59   P      90            90.5520000    0.024924953996
     59   P      91            28.8060000    0.105696804916
     59   P      92            10.6880000    0.263228514161
     59   P      93             4.2521000    0.719051672850

     60   P      94             4.2521000   -1.612717667822
     60   P      95             1.7405000    1.205067060009

     61   P      96             0.5979000    1.000000000000

     62   P      97             0.2292000    1.000000000000

     63   P      98             0.0838000    1.000000000000

     64   D      99             0.5500000    1.000000000000

 SI        

     65   S     100         69379.2300000    0.000757000258
     65   S     101         10354.9400000    0.005932002023
     65   S     102          2333.8800000    0.031088010602
     65   S     103           657.1400000    0.124967042617
     65   S     104           214.3000000    0.386897131941
     65   S     105            77.6290000    0.554888189230

     66   S     106            77.6290000    0.177881167031
     66   S     107            30.6310000    0.627765589472
     66   S     108            12.8010000    0.247623232518

     67   S     109             3.9269000    1.000000000000

     68   S     110             1.4523000    1.000000000000

     69   S     111             0.2562000    1.000000000000

     70   S     112             0.0943000    1.000000000000

     71   P     113           335.4800000    0.008866002454
     71   P     114            78.9000000    0.068299018904
     71   P     115            24.9880000    0.290958080531
     71   P     116             9.2197000    0.732116202635

     72   P     117             3.6211000    0.619879149113
     72   P     118             1.4513000    0.439148105638

     73   P     119             0.5050000    1.000000000000

     74   P     120             0.1863000    1.000000000000

     75   P     121             0.0654000    1.000000000000

     76   D     122             0.4500000    1.000000000000

 SI        

     77   S     123         69379.2300000    0.000757000258
     77   S     124         10354.9400000    0.005932002023
     77   S     125          2333.8800000    0.031088010602
     77   S     126           657.1400000    0.124967042617
     77   S     127           214.3000000    0.386897131941
     77   S     128            77.6290000    0.554888189230

     78   S     129            77.6290000    0.177881167031
     78   S     130            30.6310000    0.627765589472
     78   S     131            12.8010000    0.247623232518

     79   S     132             3.9269000    1.000000000000

     80   S     133             1.4523000    1.000000000000

     81   S     134             0.2562000    1.000000000000

     82   S     135             0.0943000    1.000000000000

     83   P     136           335.4800000    0.008866002454
     83   P     137            78.9000000    0.068299018904
     83   P     138            24.9880000    0.290958080531
     83   P     139             9.2197000    0.732116202635

     84   P     140             3.6211000    0.619879149113
     84   P     141             1.4513000    0.439148105638

     85   P     142             0.5050000    1.000000000000

     86   P     143             0.1863000    1.000000000000

     87   P     144             0.0654000    1.000000000000

     88   D     145             0.4500000    1.000000000000

 SI        

     89   S     146         69379.2300000    0.000757000258
     89   S     147         10354.9400000    0.005932002023
     89   S     148          2333.8800000    0.031088010602
     89   S     149           657.1400000    0.124967042617
     89   S     150           214.3000000    0.386897131941
     89   S     151            77.6290000    0.554888189230

     90   S     152            77.6290000    0.177881167031
     90   S     153            30.6310000    0.627765589472
     90   S     154            12.8010000    0.247623232518

     91   S     155             3.9269000    1.000000000000

     92   S     156             1.4523000    1.000000000000

     93   S     157             0.2562000    1.000000000000

     94   S     158             0.0943000    1.000000000000

     95   P     159           335.4800000    0.008866002454
     95   P     160            78.9000000    0.068299018904
     95   P     161            24.9880000    0.290958080531
     95   P     162             9.2197000    0.732116202635

     96   P     163             3.6211000    0.619879149113
     96   P     164             1.4513000    0.439148105638

     97   P     165             0.5050000    1.000000000000

     98   P     166             0.1863000    1.000000000000

     99   P     167             0.0654000    1.000000000000

    100   D     168             0.4500000    1.000000000000

 SI        

    101   S     169         69379.2300000    0.000757000258
    101   S     170         10354.9400000    0.005932002023
    101   S     171          2333.8800000    0.031088010602
    101   S     172           657.1400000    0.124967042617
    101   S     173           214.3000000    0.386897131941
    101   S     174            77.6290000    0.554888189230

    102   S     175            77.6290000    0.177881167031
    102   S     176            30.6310000    0.627765589472
    102   S     177            12.8010000    0.247623232518

    103   S     178             3.9269000    1.000000000000

    104   S     179             1.4523000    1.000000000000

    105   S     180             0.2562000    1.000000000000

    106   S     181             0.0943000    1.000000000000

    107   P     182           335.4800000    0.008866002454
    107   P     183            78.9000000    0.068299018904
    107   P     184            24.9880000    0.290958080531
    107   P     185             9.2197000    0.732116202635

    108   P     186             3.6211000    0.619879149113
    108   P     187             1.4513000    0.439148105638

    109   P     188             0.5050000    1.000000000000

    110   P     189             0.1863000    1.000000000000

    111   P     190             0.0654000    1.000000000000

    112   D     191             0.4500000    1.000000000000

 N         

    113   S     192          6293.4800000    0.001969788147
    113   S     193           949.0440000    0.014961285923
    113   S     194           218.7760000    0.073500530843
    113   S     195            63.6916000    0.248936765774
    113   S     196            18.8282000    0.602459433142
    113   S     197             2.7202300    0.256201758938

    114   L     198            30.6331000    0.111906079519    0.038311918640
    114   L     199             7.0261400    0.921666654920    0.237403115502
    114   L     200             2.1120500   -0.002569191826    0.817592397779

    115   L     201             0.6840090    1.000000000000    1.000000000000

    116   L     202             0.2008780    1.000000000000    1.000000000000

    117   D     203             0.9130000    1.000000000000

 N         

    118   S     204          6293.4800000    0.001969788147
    118   S     205           949.0440000    0.014961285923
    118   S     206           218.7760000    0.073500530843
    118   S     207            63.6916000    0.248936765774
    118   S     208            18.8282000    0.602459433142
    118   S     209             2.7202300    0.256201758938

    119   L     210            30.6331000    0.111906079519    0.038311918640
    119   L     211             7.0261400    0.921666654920    0.237403115502
    119   L     212             2.1120500   -0.002569191826    0.817592397779

    120   L     213             0.6840090    1.000000000000    1.000000000000

    121   L     214             0.2008780    1.000000000000    1.000000000000

    122   D     215             0.9130000    1.000000000000

 C         

    123   S     216          4563.2400000    0.001966650249
    123   S     217           682.0240000    0.015230601932
    123   S     218           154.9730000    0.076126909656
    123   S     219            44.4553000    0.260801033080
    123   S     220            13.0290000    0.616462078191
    123   S     221             1.8277300    0.221006028032

    124   L     222            20.9642000    0.114660080729    0.040248692673
    124   L     223             4.8033100    0.919999647749    0.237593956746
    124   L     224             1.4593300   -0.003030682134    0.815853851473

    125   L     225             0.4834560    1.000000000000    1.000000000000

    126   L     226             0.1455850    1.000000000000    1.000000000000

    127   D     227             0.6260000    1.000000000000

 H         

    128   S     228            33.8650000    0.025493814541
    128   S     229             5.0947900    0.190373108582
    128   S     230             1.1587900    0.852161486043

    129   S     231             0.3258400    1.000000000000

    130   S     232             0.1027410    1.000000000000

    131   P     233             0.7500000    1.000000000000

 H         

    132   S     234            33.8650000    0.025493814541
    132   S     235             5.0947900    0.190373108582
    132   S     236             1.1587900    0.852161486043

    133   S     237             0.3258400    1.000000000000

    134   S     238             0.1027410    1.000000000000

    135   P     239             0.7500000    1.000000000000

 N         

    136   S     240          6293.4800000    0.001969788147
    136   S     241           949.0440000    0.014961285923
    136   S     242           218.7760000    0.073500530843
    136   S     243            63.6916000    0.248936765774
    136   S     244            18.8282000    0.602459433142
    136   S     245             2.7202300    0.256201758938

    137   L     246            30.6331000    0.111906079519    0.038311918640
    137   L     247             7.0261400    0.921666654920    0.237403115502
    137   L     248             2.1120500   -0.002569191826    0.817592397779

    138   L     249             0.6840090    1.000000000000    1.000000000000

    139   L     250             0.2008780    1.000000000000    1.000000000000

    140   D     251             0.9130000    1.000000000000

 H         

    141   S     252            33.8650000    0.025493814541
    141   S     253             5.0947900    0.190373108582
    141   S     254             1.1587900    0.852161486043

    142   S     255             0.3258400    1.000000000000

    143   S     256             0.1027410    1.000000000000

    144   P     257             0.7500000    1.000000000000

 N         

    145   S     258          6293.4800000    0.001969788147
    145   S     259           949.0440000    0.014961285923
    145   S     260           218.7760000    0.073500530843
    145   S     261            63.6916000    0.248936765774
    145   S     262            18.8282000    0.602459433142
    145   S     263             2.7202300    0.256201758938

    146   L     264            30.6331000    0.111906079519    0.038311918640
    146   L     265             7.0261400    0.921666654920    0.237403115502
    146   L     266             2.1120500   -0.002569191826    0.817592397779

    147   L     267             0.6840090    1.000000000000    1.000000000000

    148   L     268             0.2008780    1.000000000000    1.000000000000

    149   D     269             0.9130000    1.000000000000

 N         

    150   S     270          6293.4800000    0.001969788147
    150   S     271           949.0440000    0.014961285923
    150   S     272           218.7760000    0.073500530843
    150   S     273            63.6916000    0.248936765774
    150   S     274            18.8282000    0.602459433142
    150   S     275             2.7202300    0.256201758938

    151   L     276            30.6331000    0.111906079519    0.038311918640
    151   L     277             7.0261400    0.921666654920    0.237403115502
    151   L     278             2.1120500   -0.002569191826    0.817592397779

    152   L     279             0.6840090    1.000000000000    1.000000000000

    153   L     280             0.2008780    1.000000000000    1.000000000000

    154   D     281             0.9130000    1.000000000000

 H         

    155   S     282            33.8650000    0.025493814541
    155   S     283             5.0947900    0.190373108582
    155   S     284             1.1587900    0.852161486043

    156   S     285             0.3258400    1.000000000000

    157   S     286             0.1027410    1.000000000000

    158   P     287             0.7500000    1.000000000000

 N         

    159   S     288          6293.4800000    0.001969788147
    159   S     289           949.0440000    0.014961285923
    159   S     290           218.7760000    0.073500530843
    159   S     291            63.6916000    0.248936765774
    159   S     292            18.8282000    0.602459433142
    159   S     293             2.7202300    0.256201758938

    160   L     294            30.6331000    0.111906079519    0.038311918640
    160   L     295             7.0261400    0.921666654920    0.237403115502
    160   L     296             2.1120500   -0.002569191826    0.817592397779

    161   L     297             0.6840090    1.000000000000    1.000000000000

    162   L     298             0.2008780    1.000000000000    1.000000000000

    163   D     299             0.9130000    1.000000000000

 H         

    164   S     300            33.8650000    0.025493814541
    164   S     301             5.0947900    0.190373108582
    164   S     302             1.1587900    0.852161486043

    165   S     303             0.3258400    1.000000000000

    166   S     304             0.1027410    1.000000000000

    167   P     305             0.7500000    1.000000000000

 C         

    168   S     306          4563.2400000    0.001966650249
    168   S     307           682.0240000    0.015230601932
    168   S     308           154.9730000    0.076126909656
    168   S     309            44.4553000    0.260801033080
    168   S     310            13.0290000    0.616462078191
    168   S     311             1.8277300    0.221006028032

    169   L     312            20.9642000    0.114660080729    0.040248692673
    169   L     313             4.8033100    0.919999647749    0.237593956746
    169   L     314             1.4593300   -0.003030682134    0.815853851473

    170   L     315             0.4834560    1.000000000000    1.000000000000

    171   L     316             0.1455850    1.000000000000    1.000000000000

    172   D     317             0.6260000    1.000000000000

 H         

    173   S     318            33.8650000    0.025493814541
    173   S     319             5.0947900    0.190373108582
    173   S     320             1.1587900    0.852161486043

    174   S     321             0.3258400    1.000000000000

    175   S     322             0.1027410    1.000000000000

    176   P     323             0.7500000    1.000000000000

 H         

    177   S     324            33.8650000    0.025493814541
    177   S     325             5.0947900    0.190373108582
    177   S     326             1.1587900    0.852161486043

    178   S     327             0.3258400    1.000000000000

    179   S     328             0.1027410    1.000000000000

    180   P     329             0.7500000    1.000000000000

 H         

    181   S     330            33.8650000    0.025493814541
    181   S     331             5.0947900    0.190373108582
    181   S     332             1.1587900    0.852161486043

    182   S     333             0.3258400    1.000000000000

    183   S     334             0.1027410    1.000000000000

    184   P     335             0.7500000    1.000000000000

 H         

    185   S     336            33.8650000    0.025493814541
    185   S     337             5.0947900    0.190373108582
    185   S     338             1.1587900    0.852161486043

    186   S     339             0.3258400    1.000000000000

    187   S     340             0.1027410    1.000000000000

    188   P     341             0.7500000    1.000000000000

 H         

    189   S     342            33.8650000    0.025493814541
    189   S     343             5.0947900    0.190373108582
    189   S     344             1.1587900    0.852161486043

    190   S     345             0.3258400    1.000000000000

    191   S     346             0.1027410    1.000000000000

    192   P     347             0.7500000    1.000000000000

 H         

    193   S     348            33.8650000    0.025493814541
    193   S     349             5.0947900    0.190373108582
    193   S     350             1.1587900    0.852161486043

    194   S     351             0.3258400    1.000000000000

    195   S     352             0.1027410    1.000000000000

    196   P     353             0.7500000    1.000000000000

 H         

    197   S     354            33.8650000    0.025493814541
    197   S     355             5.0947900    0.190373108582
    197   S     356             1.1587900    0.852161486043

    198   S     357             0.3258400    1.000000000000

    199   S     358             0.1027410    1.000000000000

    200   P     359             0.7500000    1.000000000000

 H         

    201   S     360            33.8650000    0.025493814541
    201   S     361             5.0947900    0.190373108582
    201   S     362             1.1587900    0.852161486043

    202   S     363             0.3258400    1.000000000000

    203   S     364             0.1027410    1.000000000000

    204   P     365             0.7500000    1.000000000000

 H         

    205   S     366            33.8650000    0.025493814541
    205   S     367             5.0947900    0.190373108582
    205   S     368             1.1587900    0.852161486043

    206   S     369             0.3258400    1.000000000000

    207   S     370             0.1027410    1.000000000000

    208   P     371             0.7500000    1.000000000000

 C         

    209   S     372          4563.2400000    0.001966650249
    209   S     373           682.0240000    0.015230601932
    209   S     374           154.9730000    0.076126909656
    209   S     375            44.4553000    0.260801033080
    209   S     376            13.0290000    0.616462078191
    209   S     377             1.8277300    0.221006028032

    210   L     378            20.9642000    0.114660080729    0.040248692673
    210   L     379             4.8033100    0.919999647749    0.237593956746
    210   L     380             1.4593300   -0.003030682134    0.815853851473

    211   L     381             0.4834560    1.000000000000    1.000000000000

    212   L     382             0.1455850    1.000000000000    1.000000000000

    213   D     383             0.6260000    1.000000000000

 H         

    214   S     384            33.8650000    0.025493814541
    214   S     385             5.0947900    0.190373108582
    214   S     386             1.1587900    0.852161486043

    215   S     387             0.3258400    1.000000000000

    216   S     388             0.1027410    1.000000000000

    217   P     389             0.7500000    1.000000000000

 H         

    218   S     390            33.8650000    0.025493814541
    218   S     391             5.0947900    0.190373108582
    218   S     392             1.1587900    0.852161486043

    219   S     393             0.3258400    1.000000000000

    220   S     394             0.1027410    1.000000000000

    221   P     395             0.7500000    1.000000000000

 C         

    222   S     396          4563.2400000    0.001966650249
    222   S     397           682.0240000    0.015230601932
    222   S     398           154.9730000    0.076126909656
    222   S     399            44.4553000    0.260801033080
    222   S     400            13.0290000    0.616462078191
    222   S     401             1.8277300    0.221006028032

    223   L     402            20.9642000    0.114660080729    0.040248692673
    223   L     403             4.8033100    0.919999647749    0.237593956746
    223   L     404             1.4593300   -0.003030682134    0.815853851473

    224   L     405             0.4834560    1.000000000000    1.000000000000

    225   L     406             0.1455850    1.000000000000    1.000000000000

    226   D     407             0.6260000    1.000000000000

 H         

    227   S     408            33.8650000    0.025493814541
    227   S     409             5.0947900    0.190373108582
    227   S     410             1.1587900    0.852161486043

    228   S     411             0.3258400    1.000000000000

    229   S     412             0.1027410    1.000000000000

    230   P     413             0.7500000    1.000000000000

 H         

    231   S     414            33.8650000    0.025493814541
    231   S     415             5.0947900    0.190373108582
    231   S     416             1.1587900    0.852161486043

    232   S     417             0.3258400    1.000000000000

    233   S     418             0.1027410    1.000000000000

    234   P     419             0.7500000    1.000000000000

 H         

    235   S     420            33.8650000    0.025493814541
    235   S     421             5.0947900    0.190373108582
    235   S     422             1.1587900    0.852161486043

    236   S     423             0.3258400    1.000000000000

    237   S     424             0.1027410    1.000000000000

    238   P     425             0.7500000    1.000000000000

 H         

    239   S     426            33.8650000    0.025493814541
    239   S     427             5.0947900    0.190373108582
    239   S     428             1.1587900    0.852161486043

    240   S     429             0.3258400    1.000000000000

    241   S     430             0.1027410    1.000000000000

    242   P     431             0.7500000    1.000000000000

 H         

    243   S     432            33.8650000    0.025493814541
    243   S     433             5.0947900    0.190373108582
    243   S     434             1.1587900    0.852161486043

    244   S     435             0.3258400    1.000000000000

    245   S     436             0.1027410    1.000000000000

    246   P     437             0.7500000    1.000000000000

 H         

    247   S     438            33.8650000    0.025493814541
    247   S     439             5.0947900    0.190373108582
    247   S     440             1.1587900    0.852161486043

    248   S     441             0.3258400    1.000000000000

    249   S     442             0.1027410    1.000000000000

    250   P     443             0.7500000    1.000000000000

 H         

    251   S     444            33.8650000    0.025493814541
    251   S     445             5.0947900    0.190373108582
    251   S     446             1.1587900    0.852161486043

    252   S     447             0.3258400    1.000000000000

    253   S     448             0.1027410    1.000000000000

    254   P     449             0.7500000    1.000000000000

 H         

    255   S     450            33.8650000    0.025493814541
    255   S     451             5.0947900    0.190373108582
    255   S     452             1.1587900    0.852161486043

    256   S     453             0.3258400    1.000000000000

    257   S     454             0.1027410    1.000000000000

    258   P     455             0.7500000    1.000000000000

 H         

    259   S     456            33.8650000    0.025493814541
    259   S     457             5.0947900    0.190373108582
    259   S     458             1.1587900    0.852161486043

    260   S     459             0.3258400    1.000000000000

    261   S     460             0.1027410    1.000000000000

    262   P     461             0.7500000    1.000000000000

 H         

    263   S     462            33.8650000    0.025493814541
    263   S     463             5.0947900    0.190373108582
    263   S     464             1.1587900    0.852161486043

    264   S     465             0.3258400    1.000000000000

    265   S     466             0.1027410    1.000000000000

    266   P     467             0.7500000    1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS             =  266
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =  623
 NUMBER OF ELECTRONS                          =  338
 CHARGE OF MOLECULE                           =    0
 SPIN 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
 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS,
 OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW
 AFTER REMOVAL OF THE CORE CHARGES.

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF          RUNTYP=GRADIENT     EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
 PP    =READ         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=      -1     NOSYM =       0     MAXIT =     100     UNITS =ANGS    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
 NPRINT=      -5     IREST =       0     GEOM  =INPUT   
 NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
 INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

     $SYSTEM OPTIONS
     ---------------
  REPLICATED MEMORY=    20000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=    20000000 WORDS.
 TIMLIM=      100000.00 MINUTES, OR    69.44 DAYS.
 PARALL= F  BALTYP=  NXTVAL  KDIAG=    0  COREFL= F

          --------------
          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.
 NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS =  218
 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS    =  109
 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS    =  109
 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
          EXTRAPOLATION IN EFFECT
          DIIS IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=   1 623   2   1

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

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

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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =  623

 ..... DONE SETTING UP THE RUN .....
 STEP CPU TIME =     0.28 TOTAL CPU TIME =        0.3 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.3 SECONDS, CPU UTILIZATION IS 100.00%

                    --------------------------------
                    SINGLE POINT ENERGY AND GRADIENT
                    --------------------------------
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =    15.81 TOTAL CPU TIME =       16.1 (    0.3 MIN)
 TOTAL WALL CLOCK TIME=       16.1 SECONDS, CPU UTILIZATION IS 100.00%

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES   2933343 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 ......
 STEP CPU TIME =    31.30 TOTAL CPU TIME =       47.4 (    0.8 MIN)
 TOTAL WALL CLOCK TIME=       47.5 SECONDS, CPU UTILIZATION IS  99.74%

                    ----------------------
                    AO INTEGRAL TECHNOLOGY
                    ----------------------
     S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
        KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
     S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
        KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
     S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
        ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
        SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
     S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
        MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.11 TOTAL CPU TIME =       47.5 (    0.8 MIN)
 TOTAL WALL CLOCK TIME=       47.6 SECONDS, CPU UTILIZATION IS  99.74%

          --------------------------
             R-B3LYP SCF CALCULATION
          --------------------------
           DENSITY MATRIX CONV=  2.00E-05
     DFT GRID SWITCH THRESHOLD=  3.00E-04
      DFT SWITCH OFF THRESHOLD=  5.00E-03

 DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T,  DIRTHR=  0.00E+00 NITDIR=10

 DFT CODE IS SWITCHING FROM 96 12 24 TO THE COARSER GRID 24  8 16

     EXCHANGE FUNCTIONAL   =B88&HFX   
     CORRELATION FUNCTIONAL=LYP88&VWN5
     DFT THRESHOLD         =.723E-08
     GRID CHANGE THRESHOLD =.300E-03
 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.

                                                                                   NONZERO     BLOCKS
 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS    SKIPPED
   1  0  0    -2729.3117083482 -2729.3117083482   0.621959743   2.192070595     -347216783  512027585
          * * *   INITIATING DIIS PROCEDURE   * * *
   2  1  0    -2733.6137732049    -4.3020648566   0.432293474   0.075784783     -317390874  511922349
   3  2  0    -2733.6953525785    -0.0815793736   0.252996431   0.130241334     -374000006  517877591
   4  3  0    -2734.2225266577    -0.5271740792   0.125550838   0.006619716     -462395303  524420204
   5  4  0    -2734.2312182340    -0.0086915764   0.014224956   0.004584750     -646362152  532883647
   6  5  0    -2734.2331168703    -0.0018986363   0.016029817   0.001946000     -847500073  540837622
   7  6  0    -2734.2334569647    -0.0003400944   0.002102156   0.000503031    -1008593292  546465598
 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
          * * *   INITIATING DIIS PROCEDURE   * * *
   8  7  0    -2741.8150340308    -7.5815770661   0.346746909   0.087769065     -315657042  510449751
   9  8  0    -2741.9477375452    -0.1327035144   0.394567205   0.038960024     -412400382  520385359
  10  9  0    -2741.7653130899     0.1824244553   0.227256150   0.084269254     -453438820  523378256
  11 10  0    -2742.0126118641    -0.2472987742   0.062861004   0.012462507     -511621836  526944079
  12 11  0    -2742.0205469857    -0.0079351217   0.009932143   0.005633730     -726042772  536726532
  13 12  0    -2742.0224112993    -0.0018643136   0.010854413   0.001835064     -883008988  542796177
  14 13  0    -2742.0225422480    -0.0001309487   0.001162094   0.000812802    -1088281773  549371979
  15 14  0    -2742.0225667072    -0.0000244592   0.001412569   0.000157447    -1336169554  557278133
  16 15  0    -2742.0225690234    -0.0000023162   0.000136770   0.000035823    -1617714313  564950997
 DFT CODE IS SWITCHING BACK TO THE FINER GRID
          * * *   INITIATING DIIS PROCEDURE   * * *
  17 16  0    -2742.1517422493    -0.1291732259   0.194787109   0.010869266     -308689281  509658989
  18 17  0    -2742.1560370708    -0.0042948215   0.009846081   0.002044907     -616807585  531703865
  19 18  0    -2742.1548513871     0.0011856837   0.007964261   0.005876496     -911691097  543379912
  20 19  0    -2742.1563100885    -0.0014587014   0.004392572   0.000926105    -1008114482  547231928
  21 20  0    -2742.1563532935    -0.0000432049   0.000983574   0.000663095    -1234723546  554355497
  22 21  0    -2742.1563675718    -0.0000142783   0.000298560   0.000186327    -1443765516  560808744
  23 22  0    -2742.1563692576    -0.0000016858   0.000289021   0.000034817    -1693359872  567726950
  24 23  0    -2742.1563693678    -0.0000001103   0.000184261   0.000017980    -1956654056  575224401
  25 24  0    -2742.1563694012    -0.0000000334   0.000051662   0.000011335     2140659831  580789494
  26 25  0    -2742.1563694001     0.0000000011   0.000012095   0.000002396     1874322301  588201984
  27 26  0    -2742.1563693970     0.0000000031   0.000009802   0.000000863     1597792539  595432497

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=   20395.5 SECONDS (     755.4 SEC/ITER)
     FOCK TIME ON FIRST ITERATION=     755.4, LAST ITERATION=     656.2
     TIME TO SOLVE SCF EQUATIONS=     262.7 SECONDS (       9.7 SEC/ITER)

 FINAL R-B3LYP ENERGY IS    -2742.1563693970 AFTER  27 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =      -191.8000579481
 TOTAL ELECTRON NUMBER             =       218.0002910198
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 20752.55 TOTAL CPU TIME =    20800.0 (  346.7 MIN)
 TOTAL WALL CLOCK TIME=    20864.6 SECONDS, CPU UTILIZATION IS  99.69%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =    74.47 TOTAL CPU TIME =    20874.5 (  347.9 MIN)
 TOTAL WALL CLOCK TIME=    20939.3 SECONDS, CPU UTILIZATION IS  99.69%

 GRID DFT GRADIENT REQUIRES   3309090 WORDS OF MEMORY.
 STEP CPU TIME =  6580.42 TOTAL CPU TIME =    27454.9 (  457.6 MIN)
 TOTAL WALL CLOCK TIME=    27541.7 SECONDS, CPU UTILIZATION IS  99.68%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =  1264.58 TOTAL CPU TIME =    28719.5 (  478.7 MIN)
 TOTAL WALL CLOCK TIME=    28809.3 SECONDS, CPU UTILIZATION IS  99.69%
  $VIB   
          IVIB=   0 IATOM=   0 ICOORD=   0 E=    -2742.1563693970
  2.627816896E-03 1.050877695E-02 9.410621503E-03 8.393864724E-03 1.922800789E-02
  1.967029896E-02 3.935940729E-03 9.484348490E-03-1.018340399E-02-8.331952628E-03
  7.275598018E-03-1.053867477E-02-7.444035032E-03 5.559012218E-03 1.354548189E-02
  1.064380968E-02 1.902595721E-03-1.788048718E-03 3.720785259E-03-6.363345007E-03
  1.842603976E-02 1.204639832E-02-7.606459826E-03 1.645673840E-02 4.937751145E-03
  9.728124515E-03-7.652888164E-03-1.510250188E-02-4.243128944E-04-8.544199484E-03
  6.215678623E-03 1.772683693E-03-1.768418992E-02 7.294790401E-02 3.313923864E-02
  7.652471363E-02-8.421462447E-02-7.362305433E-02 8.255994923E-03 7.400314339E-03
  4.043811636E-02-1.050670731E-01-1.332272961E-03-1.052279961E-02 2.421673211E-03
  9.290886098E-04-2.605326213E-04 4.643957128E-03-1.181570876E-02-9.094498541E-03
  4.316158872E-03-4.490211518E-03 4.005533474E-03-8.014673096E-03 4.187176051E-04
  4.610514647E-03-5.910071175E-03-5.354216299E-03-6.767497912E-03 1.244275606E-03
  8.878904135E-03 2.653350157E-03-4.045521087E-04 4.584594210E-02 1.001706807E-01
 -6.614755299E-03-3.003532736E-02-4.253635657E-02 9.922909830E-02-2.538942701E-02
 -7.428127612E-02-8.231387344E-02 2.620802294E-03 3.072670013E-03-3.370210268E-03
 -1.098885357E-03-4.121997465E-03-1.374785102E-03 6.197362702E-03 3.617423912E-03
 -4.328884666E-03 2.745711874E-03-3.579025127E-03 6.016014014E-03-2.547256969E-03
 -2.361619751E-03 3.714918850E-03 2.797571567E-03-1.103219763E-03 2.793498358E-03
 -4.804868549E-03-7.059415380E-04 8.922503385E-04-1.364026466E-02 4.018320629E-02
 -1.078073492E-01-8.799861413E-02-2.171012418E-02 6.829125130E-02 9.552226518E-02
 -2.771295498E-02 5.292467362E-02 4.539487751E-04-3.490484518E-02 1.080990458E-01
  6.258011356E-02-3.761264238E-02-8.342307499E-02-7.223884647E-02 7.948664111E-02
 -4.023791775E-02 9.618976037E-03-4.936038632E-03-1.135227373E-03 3.204048346E-03
  3.293949597E-03-2.634033088E-03-4.853139403E-03-6.692228435E-05-1.448510202E-04
  2.104859382E-03-4.726616150E-03 1.289261575E-03 1.439929658E-03-1.376463570E-04
  5.001801478E-03-3.390613425E-03 4.522920665E-03-1.697701370E-03 1.188347411E-02
 -7.905467354E-03-7.426533961E-03-6.029212794E-03-1.588198492E-03-4.870795519E-03
  0.000000000E+00 0.000000000E+00 0.000000000E+00

..... END OF SINGLE POINT GRADIENT .....
 STEP CPU TIME =     0.00 TOTAL CPU TIME =    28719.5 (  478.7 MIN)
 TOTAL WALL CLOCK TIME=    28809.3 SECONDS, CPU UTILIZATION IS  99.69%
 4443378 WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jun 13 06:58:16 2006
 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 28716.828000 + 2.828000 = 28719.656000
 1: 0.000000 + 0.015000 = 0.015000
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----