1 ******************************************************
* GAMESS VERSION = 6 JUN 1999 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
*******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
* PC GAMESS version 7.0 (Dragon), build number 3941 *
* Compiled on Sunday, 09-07-2006, 18:47:27 *
* Intel specific optimization, bug fixes, *
* code changes, and additional functionality - *
* copyright (c) 1994, 2006 by Alex A. Granovsky, *
* Laboratory of Chemical Cybernetics, *
* Moscow State University, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran((at))classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
Intel Core2/ Win32 PC GAMESS version running under Windows NT
Running on Intel CPU: Brand ID 0, Family 6, Model 15, Stepping 5
CPU Brand String : Intel(R) Core(TM)2 CPU 6700 @ 2.66GHz
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSE4, EM64T
Data cache size : L1 32 KB, L2 4096 KB, L3 0 KB
CPU frequency is : 2667.000 MHz
# of cores/package : 2
Operating System successfully passed SSE support test.
EXECUTION OF GAMESS BEGUN 12:18:38 LT 10-JUL-2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL RUNTYP=GRADIENT dfttyp=b3lyp5 ECP=READ MAXIT=100 nprint=-5
INPUT CARD> gencon=0 $END
INPUT CARD> $SYSTEM MWORDS=20 TIMLIM=100000 $END
INPUT CARD> $scf dirscf=.t. $end
INPUT CARD> $DATA
INPUT CARD> rui
INPUT CARD>C1
INPUT CARD>Ta 73 -0.181450 0.433400 -1.596000
INPUT CARD> S 1
INPUT CARD> 1 5.274000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 3.202500000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 1.379700000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.5454000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.6560000000E-01 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 2.635200000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 1.875100000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.7722000000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.3749000000 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 0.1585000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.9357000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.3664000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.1505000000 1.000000000
INPUT CARD> D 1
INPUT CARD> 1 0.6150000000E-01 1.000000000
INPUT CARD>
INPUT CARD>Ta 73 -0.914150 -0.351900 1.113700
INPUT CARD> S 1
INPUT CARD> 1 5.274000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 3.202500000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 1.379700000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.5454000000 1.000000000
INPUT CARD> S 1
INPUT CARD> 1 0.6560000000E-01 1.000000000
INPUT CARD> P 1
INPUT CARD> 1 2.635200000 1.000000000
20000000 WORDS OF MEMORY AVAILABLE
Using Conroe specific dynamic link library code.
RUN TITLE
---------
rui
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
TA 73.0 -0.3428907805 0.8190072431 -3.0160026764
TA 73.0 -1.7274930117 -0.6649945751 2.1045878325
SI 14.0 2.7169535388 -1.5764094190 -8.0513665433
P 15.0 3.0557814084 3.9056856714 -5.8898979585
P 15.0 0.6350424182 -1.8082787977 6.5454439037
SI 14.0 3.9817471424 2.4643916606 1.6245974316
SI 14.0 -2.8382739473 2.3693384434 7.8291347671
SI 14.0 -3.3749561278 -5.9242909715 5.3452789289
SI 14.0 -2.1655314956 6.1503021996 -6.5454439037
N 7.0 -4.2092701514 -3.5024181456 3.3005954102
N 7.0 -2.9637517528 -0.7381269708 -1.3878147654
C 6.0 0.1747051676 0.7402056694 8.7847691991
H 1.0 1.5848186996 1.9091901654 8.7229751593
H 1.0 0.0344874993 0.0776677381 10.4898689578
N 7.0 1.4224912373 -1.9367801648 -5.0525603734
H 1.0 -5.8785596026 -3.7027007545 2.3971155257
N 7.0 -2.4988791599 3.1403466464 -5.2643986566
N 7.0 -2.8435651800 2.2308215285 4.5387438773
H 1.0 -5.1068484215 1.1368553748 8.9046836514
N 7.0 1.1688900097 1.4707737362 0.3051907470
H 1.0 5.6666117153 4.6687324588 -5.9707687822
C 6.0 1.3179893901 6.8032025284 -6.5297591780
H 1.0 1.8250028726 7.4816141580 -8.1575691438
H 1.0 1.7070839710 8.0534452419 -5.2481470131
H 1.0 -5.6126600383 -6.9762787522 6.6522814521
H 1.0 -2.8495650600 4.9819885564 8.8272256729
H 1.0 -4.2121085198 2.3751115563 -5.6139356034
H 1.0 -3.9028718694 3.6047789332 3.7431144344
H 1.0 4.7963740007 4.9946043671 0.7547357725
H 1.0 -3.1111428210 6.2695552478 -9.1748634450
H 1.0 5.2771883221 -2.6916690051 -8.2051543339
C 6.0 2.7925425784 1.9107019462 -8.7545335833
H 1.0 4.2160731649 2.2631358429 -9.8530313000
H 1.0 1.2645101447 2.3657479640 -9.6580115780
C 6.0 -1.2355973371 -4.4752490841 7.7675296999
H 1.0 -2.2498132747 -3.8901899183 9.1806667936
H 1.0 -0.0943918131 -5.7612076188 8.3964305086
H 1.0 3.1965659945 -2.6998345111 6.7666533381
H 1.0 1.3721697239 -3.7354345880 -4.4159891669
H 1.0 6.0178305182 0.5952901423 1.1967237838
H 1.0 -3.4543227295 8.0790510290 -4.9830090084
H 1.0 1.1801168718 -2.8873369031 -9.9857543150
H 1.0 -2.0838556487 -8.0308384499 4.0346424626
H 1.0 0.7440796077 -3.1278744549 1.6355578424
H 1.0 3.4858830433 2.6800093958 4.3686685384
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
TA TA SI P
1 TA 0.0000000 2.9147932 * 3.3658151 2.8662572 *
2 TA 2.9147932 * 0.0000000 5.8861828 5.4912852
3 SI 3.3658151 5.8861828 0.0000000 3.1234961
4 P 2.8662572 * 5.4912852 3.1234961 0.0000000
5 P 5.2726942 2.7297482 * 7.8034357 7.3543663
6 SI 3.4678254 3.4546348 5.5890752 4.0785247
7 SI 5.9458303 3.4785686 9.1445105 7.9431622
8 SI 5.9063512 3.3832769 8.1205098 8.6015646
9 SI 3.5182002 5.8320806 4.9019221 3.0274374
10 N 4.5374602 2.0928023 * 7.1104790 7.3349034
11 N 1.8288855 * 1.9608541 * 4.6548367 4.6756195
12 C 6.2508430 3.7499879 9.0933101 8.0890887
13 H 6.3215790 4.1465651 9.0859853 7.8433599
14 H 7.1605439 4.5512031 9.9523176 9.0438033
15 N 2.0398053 * 4.1923601 1.7389201 * 3.2406729
16 H 4.7446671 2.7263973 * 7.2475019 7.6022088
17 N 2.0557829 * 4.4076882 4.0028993 2.9855750 *
18 N 4.2768781 2.0871655 * 7.5567782 6.4020394
19 H 6.7953258 4.1298889 9.9856367 9.0607538
20 N 1.9615714 * 2.1291327 * 4.7776787 3.6612136
21 H 4.0875354 6.4449534 3.8170948 1.4400249 *
22 C 3.7759532 6.2523782 4.5672100 1.8197041 *
23 H 4.5988456 7.1839457 4.8168109 2.3334504 *
24 H 4.1506512 6.3029925 5.3342531 2.3328699 *
25 H 7.1392399 4.6013582 9.3880625 9.9122300
26 H 6.7742106 4.6837814 10.0248798 8.4108437
27 H 2.6000629 * 4.5825394 4.4137154 3.9330736
28 H 4.3029515 2.6799580 * 7.6644266 6.2904982
29 H 4.0323904 4.6258084 5.9175564 3.6802200
30 H 4.5920652 7.0447881 5.2060961 3.9033712
31 H 4.4538190 6.6823952 1.4800187 * 3.8821616
32 C 3.5083085 6.3718182 1.8828676 * 1.8525279 *
33 H 4.4152103 7.2341565 2.3804428 * 2.3517552 *
34 H 3.7077327 6.6199255 2.3802099 * 2.3534257 *
35 C 6.3745686 3.6212474 8.7636515 8.7783046
36 H 6.9917841 4.1243790 9.5686796 9.4075591
37 H 6.9723919 4.3709429 9.1034826 9.2790533
38 H 5.8115700 3.7464025 7.8679568 7.5552170
39 H 2.6797661 * 4.1517129 2.3478899 * 4.2133169
40 H 4.0389742 4.1802515 5.3218302 4.4259172
41 H 4.3074625 6.0259861 6.2775542 4.1201430
42 H 4.2543342 6.6846079 1.4800184 * 4.3133404
43 H 6.0581510 4.0338360 7.6827176 8.6531885
44 H 3.2790375 1.8630074 * 5.2953638 5.5864533
45 H 4.5106333 3.4899391 6.9595485 5.4719450
P SI SI SI
1 TA 5.2726942 3.4678254 5.9458303 5.9063512
2 TA 2.7297482 * 3.4546348 3.4785686 3.3832769
3 SI 7.8034357 5.5890752 9.1445105 8.1205098
4 P 7.3543663 4.0785247 7.9431622 8.6015646
5 P 0.0000000 3.8767742 2.9541305 * 3.1065022
6 SI 3.8767742 0.0000000 4.8792899 6.2239557
7 SI 2.9541305 * 4.8792899 0.0000000 4.5901927
8 SI 3.1065022 6.2239557 4.5901927 0.0000000
9 SI 8.2414760 5.7513691 7.8734885 8.9905299
10 N 3.2130479 5.4354658 3.9904605 1.7344004 *
11 N 4.6445106 4.3499113 5.1475714 4.5026714
12 C 1.8117086 * 4.3872096 1.8817705 * 4.3907589
13 H 2.3345830 * 3.9755436 2.4002978 * 5.2217656
14 H 2.3353420 * 5.2883410 2.4008568 * 4.5556789
15 N 6.1519055 4.4433417 7.5328311 6.4166054
16 H 4.2076904 6.1679340 4.6017075 2.3603418 *
17 N 6.9759681 5.0178087 6.9431253 7.3990339
18 N 3.0140761 3.9291791 1.7427444 * 4.3456613
19 H 3.6359190 6.2020968 1.4800181 * 4.2836760
20 N 3.7410226 1.7261463 * 4.5359633 5.3112107
21 H 7.9186552 4.2790607 8.6639363 9.4959679
22 C 8.2928164 5.0871088 8.2509494 9.5403094
23 H 9.2249530 5.9285532 9.2182649 10.4381439
24 H 8.1550259 4.8397658 7.9197284 9.6627377
25 H 4.2910181 7.6035334 5.1962609 1.4800183 *
26 H 4.2154124 5.4194306 1.4800184 * 6.0647250
27 H 7.2720226 5.7858122 7.1508197 7.2881615
28 H 4.0212914 4.3622894 2.3280939 * 5.1209705
29 H 5.2152344 1.4800183 * 5.6803916 7.6147484
30 H 9.5605997 7.1275424 9.2329239 10.0347693
31 H 8.1964422 5.9137102 9.8797967 8.6779211
32 C 8.4100057 5.5360930 9.2709453 9.1385382
33 H 9.1397687 6.0758991 10.0743187 9.9795354
34 H 8.8606886 6.1414291 9.5050772 9.3971528
35 C 1.8411656 * 5.6280908 3.7201103 1.8742049 *
36 H 2.3428360 * 6.1781809 3.4030097 2.3732708 *
37 H 2.3418035 * 6.0366372 4.5508164 2.3723568 *
38 H 1.4400242 * 3.8787819 4.2083625 3.9459143
39 H 5.9024095 4.7841963 7.5755406 5.8595157
40 H 4.2122096 1.4800182 * 5.9297778 6.4364116
41 H 8.3231932 6.0446775 7.4298325 9.2078882
42 H 8.7712943 6.9257638 10.0564616 8.6145824
43 H 3.8312133 6.5402050 5.8719840 1.4800181 *
44 H 2.6910213 * 3.4194864 4.7747215 3.2855231
45 H 3.0403696 1.4800226 * 3.8183835 5.8463637
SI N N C
1 TA 3.5182002 4.5374602 1.8288855 * 6.2508430
2 TA 5.8320806 2.0928023 * 1.9608541 * 3.7499879
3 SI 4.9019221 7.1104790 4.6548367 9.0933101
4 P 3.0274374 7.3349034 4.6756195 8.0890887
5 P 8.2414760 3.2130479 4.6445106 1.8117086 *
6 SI 5.7513691 5.4354658 4.3499113 4.3872096
7 SI 7.8734885 3.9904605 5.1475714 1.8817705 *
8 SI 8.9905299 1.7344004 * 4.5026714 4.3907589
9 SI 0.0000000 7.3762140 4.5732902 8.6914248
10 N 7.3762140 0.0000000 2.9545825 * 4.3410361
11 N 4.5732902 2.9545825 * 0.0000000 5.6875316
12 C 8.6914248 4.3410361 5.6875316 0.0000000
13 H 8.6172543 5.0828342 6.0318281 0.9698194 *
14 H 9.6408900 4.8068449 6.4969160 0.9708611 *
15 N 4.7479766 5.3950956 3.0904249 7.4873422
16 H 7.3102656 1.0100102 * 2.9752047 * 5.2167202
17 N 1.7400222 * 5.8067622 2.9122335 * 7.6737607
18 N 6.2317508 3.1868686 3.5082974 2.8673704 *
19 H 8.7353114 3.8790645 5.6511558 2.8034669 *
20 N 4.7315533 4.1878518 2.6365689 * 4.5344465
21 H 4.2290423 8.3713589 5.9097697 8.5870364
22 C 1.8755166 * 8.0843371 5.3351080 8.7370643
23 H 2.3839834 * 8.9859057 6.1786036 9.6886111
24 H 2.3843580 * 8.2256382 5.6503299 8.4129929
25 H 10.0176730 2.6601888 * 5.5645296 5.2274900
26 H 8.1663525 5.4063581 6.1956648 2.7568426 *
27 H 2.3252659 * 5.6504194 2.8551428 * 8.0120957
28 H 5.6834837 3.7717367 3.5917538 3.7512172
29 H 5.3730749 6.6890688 5.2298747 5.3950436
30 H 1.4800180 * 8.4060005 5.5441883 10.0949338
31 H 6.1786780 7.9028771 5.7533405 9.5614378
32 C 3.6446749 7.9138698 5.1420065 9.4046318
33 H 4.3242257 8.8111733 6.0847872 10.1240277
34 H 3.1651751 8.0657991 5.1823826 9.8142940
35 C 9.4459003 2.8859637 * 5.3121840 2.9092574 *
36 H 9.8735051 3.2862324 5.8482589 2.7737969 *
37 H 10.1711295 3.6663197 6.0148629 3.4494724
38 H 8.9223889 4.3477670 5.5068301 2.6479128 *
39 H 5.6693063 5.0411583 3.2168540 7.4032880
40 H 6.6467429 5.9355450 4.9957993 5.0685554
41 H 1.4800188 * 7.5455272 5.0454965 8.4764254
42 H 5.4149087 7.5942173 5.1771635 10.1307038
43 H 9.3628437 2.6755027 * 4.8315042 5.4120118
44 H 6.7244914 2.7724195 * 2.8299699 * 4.3119814
45 H 6.7581398 5.2540286 4.9193151 3.0959665
H H N H
1 TA 6.3215790 7.1605439 2.0398053 * 4.7446671
2 TA 4.1465651 4.5512031 4.1923601 2.7263973 *
3 SI 9.0859853 9.9523176 1.7389201 * 7.2475019
4 P 7.8433599 9.0438033 3.2406729 7.6022088
5 P 2.3345830 * 2.3353420 * 6.1519055 4.2076904
6 SI 3.9755436 5.2883410 4.4433417 6.1679340
7 SI 2.4002978 * 2.4008568 * 7.5328311 4.6017075
8 SI 5.2217656 4.5556789 6.4166054 2.3603418 *
9 SI 8.6172543 9.6408900 4.7479766 7.3102656
10 N 5.0828342 4.8068449 5.3950956 1.0100102 *
11 N 6.0318281 6.4969160 3.0904249 2.9752047 *
12 C 0.9698194 * 0.9708611 * 7.4873422 5.2167202
13 H 0.0000000 1.5769051 * 7.5689592 5.9684962
14 H 1.5769051 * 0.0000000 8.3259556 5.6685720
15 N 7.5689592 8.3259556 0.0000000 5.5983224
16 H 5.9684962 5.6685720 5.5983224 0.0000000
17 N 7.7382825 8.5980295 3.3966106 5.7226632
18 N 3.2284940 3.6790246 5.9766877 3.7044089
19 H 3.5658823 2.9017074 * 8.3147231 4.3109367
20 N 4.4659644 5.4727081 3.3627220 4.7569336
21 H 8.2010902 9.5215340 4.1831273 8.7497400
22 C 8.4778830 9.7078852 4.6909208 8.2295725
23 H 9.4077889 10.6593601 5.2521807 9.1017740
24 H 8.0768307 9.3784744 5.2897573 8.4370006
25 H 6.1494638 5.1949876 7.7029964 2.8444669 *
26 H 2.8554356 * 3.1366646 8.5124915 5.9387022
27 H 8.1871854 8.8965437 3.7663247 5.3938142
28 H 4.0227490 4.5355772 6.1810137 4.0686234
29 H 4.8305132 6.2975349 5.1073655 7.3381209
30 H 10.0599012 11.0360567 5.4196421 8.2152988
31 H 9.4863500 10.3786086 2.6652571 * 8.1617082
32 C 9.2707552 10.3333821 2.9169508 * 8.0438002
33 H 9.9298922 11.0507557 3.6848339 8.9735561
34 H 9.7312763 10.7500552 3.3362050 8.0805835
35 C 3.7279284 2.8864811 * 7.0574068 3.7789065
36 H 3.6870667 2.5199027 * 7.8469401 4.0722423
37 H 4.1587199 3.2830986 7.4424700 4.5424813
38 H 2.7834941 * 2.9735615 * 6.3374009 5.3563745
39 H 7.5681485 8.1725554 1.0100097 * 5.2650488
40 H 4.6742376 5.8552661 4.3179721 6.7236288
41 H 8.3889889 9.4009628 5.8951634 7.4678298
42 H 10.2226720 10.9650183 2.6616461 * 7.5549240
43 H 6.1312396 5.5979150 6.0799972 3.1668528
44 H 4.6226698 4.9972337 3.6127684 3.5407354
45 H 2.5471074 * 3.9654203 5.6582854 6.0871210
N N H N
1 TA 2.0557829 * 4.2768781 6.7953258 1.9615714 *
2 TA 4.4076882 2.0871655 * 4.1298889 2.1291327 *
3 SI 4.0028993 7.5567782 9.9856367 4.7776787
4 P 2.9855750 * 6.4020394 9.0607538 3.6612136
5 P 6.9759681 3.0140761 3.6359190 3.7410226
6 SI 5.0178087 3.9291791 6.2020968 1.7261463 *
7 SI 6.9431253 1.7427444 * 1.4800181 * 4.5359633
8 SI 7.3990339 4.3456613 4.2836760 5.3112107
9 SI 1.7400222 * 6.2317508 8.7353114 4.7315533
10 N 5.8067622 3.1868686 3.8790645 4.1878518
11 N 2.9122335 * 3.5082974 5.6511558 2.6365689 *
12 C 7.6737607 2.8673704 * 2.8034669 * 4.5344465
13 H 7.7382825 3.2284940 3.5658823 4.4659644
14 H 8.5980295 3.6790246 2.9017074 * 5.4727081
15 N 3.3966106 5.9766877 8.3147231 3.3627220
16 H 5.7226632 3.7044089 4.3109367 4.7569336
17 N 0.0000000 5.2130714 7.6972714 3.6378898
18 N 5.2130714 0.0000000 2.6659529 * 3.1127338
19 H 7.6972714 2.6659529 * 0.0000000 5.6363631
20 N 3.6378898 3.1127338 5.6363631 0.0000000
21 H 4.4118965 7.2714495 9.8974635 4.4224818
22 C 2.8783612 * 6.7090194 9.3412609 4.5881092
23 H 3.5856589 7.6787743 10.3077833 5.5039265
24 H 3.4224691 6.4895901 9.0823144 4.5663053
25 H 8.4345111 5.2092554 4.4637005 6.6438130
26 H 7.5226692 2.6962104 * 2.3598207 * 5.3208421
27 H 1.0100101 * 5.4216948 7.7253380 4.2600914
28 H 4.8303821 1.0100101 * 3.0938547 3.4333804
29 H 5.1001534 4.7427357 7.0873745 2.6867467 *
30 H 2.6700413 * 7.5664204 10.0012746 6.0617574
31 H 5.3738901 8.4101648 10.7831778 5.4643802
32 C 3.4168714 7.6425253 10.2453850 4.8761434
33 H 4.3287745 8.4827415 11.1005854 5.6277854
34 H 3.0886429 7.8211315 10.4058107 5.2937704
35 C 8.0153207 4.0294685 3.6576608 5.2070409
36 H 8.5023222 4.0773020 3.0632919 5.7775285
37 H 8.7215969 4.9162882 4.5202491 5.7815029
38 H 7.6920609 4.2911718 4.9708325 4.2087374
39 H 4.1995870 6.1155098 8.2517249 3.7206643
40 H 5.8151201 5.0858420 7.1676549 2.6497743 *
41 H 2.6660690 * 5.9220252 8.2625047 5.1034333
42 H 4.4951787 8.4228432 10.7485357 5.9139388
43 H 7.6947501 5.4516287 5.7215391 5.6691112
44 H 5.2229762 3.7424209 5.4292005 2.5432407 *
45 H 6.0062264 3.3590299 5.2061950 2.5566743 *
H C H H
1 TA 4.0875354 3.7759532 4.5988456 4.1506512
2 TA 6.4449534 6.2523782 7.1839457 6.3029925
3 SI 3.8170948 4.5672100 4.8168109 5.3342531
4 P 1.4400249 * 1.8197041 * 2.3334504 * 2.3328699 *
5 P 7.9186552 8.2928164 9.2249530 8.1550259
6 SI 4.2790607 5.0871088 5.9285532 4.8397658
7 SI 8.6639363 8.2509494 9.2182649 7.9197284
8 SI 9.4959679 9.5403094 10.4381439 9.6627377
9 SI 4.2290423 1.8755166 * 2.3839834 * 2.3843580 *
10 N 8.3713589 8.0843371 8.9859057 8.2256382
11 N 5.9097697 5.3351080 6.1786036 5.6503299
12 C 8.5870364 8.7370643 9.6886111 8.4129929
13 H 8.2010902 8.4778830 9.4077889 8.0768307
14 H 9.5215340 9.7078852 10.6593601 9.3784744
15 N 4.1831273 4.6909208 5.2521807 5.2897573
16 H 8.7497400 8.2295725 9.1017740 8.4370006
17 N 4.4118965 2.8783612 * 3.5856589 3.4224691
18 N 7.2714495 6.7090194 7.6787743 6.4895901
19 H 9.8974635 9.3412609 10.3077833 9.0823144
20 N 4.4224818 4.5881092 5.5039265 4.5663053
21 H 0.0000000 2.5804621 * 2.7726241 * 2.7829050 *
22 C 2.5804621 * 0.0000000 0.9710179 * 0.9695693 *
23 H 2.7726241 * 0.9710179 * 0.0000000 1.5702957 *
24 H 2.7829050 * 0.9695693 * 1.5702957 * 0.0000000
25 H 10.8728819 10.7368773 11.6380644 10.8589886
26 H 9.0364517 8.4754690 9.4155336 7.9958842
27 H 5.3699665 3.7801448 4.3954583 4.3448679
28 H 7.2376774 6.3284652 7.2839219 6.0822018
29 H 3.5927947 4.3776123 5.1426512 3.9221575
30 H 5.0168077 2.7445159 * 2.7430330 * 3.4219678
31 H 4.0756832 5.5155094 5.6850371 6.1926631
32 C 2.5716246 * 2.9492074 * 3.0087607 3.7867157
33 H 2.5357984 * 3.3491207 3.1673071 4.1339437
34 H 3.2739780 2.8731852 * 2.8367833 * 3.8156827
35 C 9.4661177 9.7307732 10.6618727 9.6860456
36 H 10.1167140 10.2323690 11.1822613 10.1306437
37 H 9.8771926 10.3514748 11.2640360 10.3191523
38 H 7.8958996 8.7054298 9.5878316 8.5688652
39 H 5.0615906 5.6879498 6.2619058 6.2564405
40 H 4.3665697 5.8046963 6.5349439 5.6930957
41 H 5.1793826 2.7392368 * 3.2751772 2.7349339 *
42 H 5.1126007 5.4448576 5.5820872 6.3152673
43 H 9.4877378 9.8037552 10.6437711 10.0299065
44 H 6.3252645 6.8103296 7.6618393 6.9669693
45 H 5.6899367 6.2719496 7.1531095 5.9050367
H H H H
1 TA 7.1392399 6.7742106 2.6000629 * 4.3029515
2 TA 4.6013582 4.6837814 4.5825394 2.6799580 *
3 SI 9.3880625 10.0248798 4.4137154 7.6644266
4 P 9.9122300 8.4108437 3.9330736 6.2904982
5 P 4.2910181 4.2154124 7.2720226 4.0212914
6 SI 7.6035334 5.4194306 5.7858122 4.3622894
7 SI 5.1962609 1.4800184 * 7.1508197 2.3280939 *
8 SI 1.4800183 * 6.0647250 7.2881615 5.1209705
9 SI 10.0176730 8.1663525 2.3252659 * 5.6834837
10 N 2.6601888 * 5.4063581 5.6504194 3.7717367
11 N 5.5645296 6.1956648 2.8551428 * 3.5917538
12 C 5.2274900 2.7568426 * 8.0120957 3.7512172
13 H 6.1494638 2.8554356 * 8.1871854 4.0227490
14 H 5.1949876 3.1366646 8.8965437 4.5355772
15 N 7.7029964 8.5124915 3.7663247 6.1810137
16 H 2.8444669 * 5.9387022 5.3938142 4.0686234
17 N 8.4345111 7.5226692 1.0100101 * 4.8303821
18 N 5.2092554 2.6962104 * 5.4216948 1.0100101 *
19 H 4.4637005 2.3598207 * 7.7253380 3.0938547
20 N 6.6438130 5.3208421 4.2600914 3.4333804
21 H 10.8728819 9.0364517 5.3699665 7.2376774
22 C 10.7368773 8.4754690 3.7801448 6.3284652
23 H 11.6380644 9.4155336 4.3954583 7.2839219
24 H 10.8589886 7.9958842 4.3448679 6.0822018
25 H 0.0000000 6.5959611 8.1957603 5.8770943
26 H 6.5959611 0.0000000 7.7988496 2.8425414 *
27 H 8.1957603 7.7988496 0.0000000 4.9967923
28 H 5.8770943 2.8425414 * 4.9967923 0.0000000
29 H 8.9559412 5.8837666 6.0003771 4.9227395
30 H 11.0013929 9.5516342 2.8526053 * 6.9923925
31 H 10.0081685 10.7805642 5.8553274 8.6416425
32 C 10.4100854 9.9054354 4.0696507 7.5561189
33 H 11.2802435 10.6661369 4.9927170 8.4099644
34 H 10.5914082 10.1164841 3.6026048 7.6287322
35 C 2.7321953 * 5.1077857 8.1095559 4.9809362
36 H 2.7611399 * 4.7093854 8.5652347 4.9774778
37 H 3.1293011 5.8734581 8.8460590 5.8898064
38 H 5.1822509 5.2867976 8.0935151 5.2730052
39 H 7.1350194 8.6823660 4.4260865 6.4437140
40 H 7.8909551 6.6115056 6.5712757 5.6491119
41 H 10.1334522 7.4964100 3.0631654 5.1947187
42 H 9.7530324 10.9999243 4.6096854 8.4745416
43 H 2.3910727 * 7.3494477 7.5934320 6.2340000
44 H 4.7445063 6.0429226 5.4841202 4.4703601
45 H 7.1241149 4.2767129 6.6727640 3.9543464
H H H C
1 TA 4.0323904 4.5920652 4.4538190 3.5083085
2 TA 4.6258084 7.0447881 6.6823952 6.3718182
3 SI 5.9175564 5.2060961 1.4800187 * 1.8828676 *
4 P 3.6802200 3.9033712 3.8821616 1.8525279 *
5 P 5.2152344 9.5605997 8.1964422 8.4100057
6 SI 1.4800183 * 7.1275424 5.9137102 5.5360930
7 SI 5.6803916 9.2329239 9.8797967 9.2709453
8 SI 7.6147484 10.0347693 8.6779211 9.1385382
9 SI 5.3730749 1.4800180 * 6.1786780 3.6446749
10 N 6.6890688 8.4060005 7.9028771 7.9138698
11 N 5.2298747 5.5441883 5.7533405 5.1420065
12 C 5.3950436 10.0949338 9.5614378 9.4046318
13 H 4.8305132 10.0599012 9.4863500 9.2707552
14 H 6.2975349 11.0360567 10.3786086 10.3333821
15 N 5.1073655 5.4196421 2.6652571 * 2.9169508 *
16 H 7.3381209 8.2152988 8.1617082 8.0438002
17 N 5.1001534 2.6700413 * 5.3738901 3.4168714
18 N 4.7427357 7.5664204 8.4101648 7.6425253
19 H 7.0873745 10.0012746 10.7831778 10.2453850
20 N 2.6867467 * 6.0617574 5.4643802 4.8761434
21 H 3.5927947 5.0168077 4.0756832 2.5716246 *
22 C 4.3776123 2.7445159 * 5.5155094 2.9492074 *
23 H 5.1426512 2.7430330 * 5.6850371 3.0087607
24 H 3.9221575 3.4219678 6.1926631 3.7867157
25 H 8.9559412 11.0013929 10.0081685 10.4100854
26 H 5.8837666 9.5516342 10.7805642 9.9054354
27 H 6.0003771 2.8526053 * 5.8553274 4.0696507
28 H 4.9227395 6.9923925 8.6416425 7.5561189
29 H 0.0000000 6.7509260 6.2521259 5.3953247
30 H 6.7509260 0.0000000 6.5157166 3.8897149
31 H 6.2521259 6.5157166 0.0000000 2.7829441 *
32 C 5.3953247 3.8897149 2.7829441 * 0.0000000
33 H 5.8046280 4.4337160 2.8196536 * 0.9696148 *
34 H 5.9825180 3.1135902 3.5017721 0.9697413 *
35 C 7.0051972 10.6627991 9.1766746 9.6127616
36 H 7.4759213 11.1113085 10.0454371 10.3256993
37 H 7.4462324 11.3814994 9.3753806 10.0592149
38 H 5.2360993 10.2388496 7.9988792 8.5708342
39 H 5.6667731 6.3246489 2.9318707 * 3.8422526
40 H 2.4273768 * 7.9041663 5.2850997 5.5792529
41 H 5.5628970 2.4228975 * 7.5327395 5.0562396
42 H 7.3049549 5.3685059 2.3662459 * 2.7566528 *
43 H 7.9861510 10.3162100 8.0689436 8.9519605
44 H 4.8260153 7.8496740 5.7380719 6.2059983
45 H 2.3745408 * 8.1951234 7.2973663 6.9660912
H H C H
1 TA 4.4152103 3.7077327 6.3745686 6.9917841
2 TA 7.2341565 6.6199255 3.6212474 4.1243790
3 SI 2.3804428 * 2.3802099 * 8.7636515 9.5686796
4 P 2.3517552 * 2.3534257 * 8.7783046 9.4075591
5 P 9.1397687 8.8606886 1.8411656 * 2.3428360 *
6 SI 6.0758991 6.1414291 5.6280908 6.1781809
7 SI 10.0743187 9.5050772 3.7201103 3.4030097
8 SI 9.9795354 9.3971528 1.8742049 * 2.3732708 *
9 SI 4.3242257 3.1651751 9.4459003 9.8735051
10 N 8.8111733 8.0657991 2.8859637 * 3.2862324
11 N 6.0847872 5.1823826 5.3121840 5.8482589
12 C 10.1240277 9.8142940 2.9092574 * 2.7737969 *
13 H 9.9298922 9.7312763 3.7279284 3.6870667
14 H 11.0507557 10.7500552 2.8864811 * 2.5199027 *
15 N 3.6848339 3.3362050 7.0574068 7.8469401
16 H 8.9735561 8.0805835 3.7789065 4.0722423
17 N 4.3287745 3.0886429 8.0153207 8.5023222
18 N 8.4827415 7.8211315 4.0294685 4.0773020
19 H 11.1005854 10.4058107 3.6576608 3.0632919
20 N 5.6277854 5.2937704 5.2070409 5.7775285
21 H 2.5357984 * 3.2739780 9.4661177 10.1167140
22 C 3.3491207 2.8731852 * 9.7307732 10.2323690
23 H 3.1673071 2.8367833 * 10.6618727 11.1822613
24 H 4.1339437 3.8156827 9.6860456 10.1306437
25 H 11.2802435 10.5914082 2.7321953 * 2.7611399 *
26 H 10.6661369 10.1164841 5.1077857 4.7093854
27 H 4.9927170 3.6026048 8.1095559 8.5652347
28 H 8.4099644 7.6287322 4.9809362 4.9774778
29 H 5.8046280 5.9825180 7.0051972 7.4759213
30 H 4.4337160 3.1135902 10.6627991 11.1113085
31 H 2.8196536 * 3.5017721 9.1766746 10.0454371
32 C 0.9696148 * 0.9697413 * 9.6127616 10.3256993
33 H 0.0000000 1.5662472 * 10.3914394 11.1247201
34 H 1.5662472 * 0.0000000 9.9942975 10.6676546
35 C 10.3914394 9.9942975 0.0000000 0.9711354 *
36 H 11.1247201 10.6676546 0.9711354 * 0.0000000
37 H 10.7933098 10.5019608 0.9687783 * 1.5663625 *
38 H 9.1943597 9.1528175 2.5814914 * 3.2148315
39 H 4.5408237 4.2569939 6.6048848 7.4464051
40 H 5.9898827 6.3402823 5.8329179 6.5287866
41 H 5.7086664 4.6364161 9.5414845 9.8336353
42 H 3.1645514 2.7855761 * 9.5183710 10.3172172
43 H 9.7363220 9.2687527 2.7647273 * 3.4963393
44 H 6.9623602 6.6515590 3.4835629 4.3144399
45 H 7.5389412 7.5169440 4.8799886 5.2711223
H H H H
1 TA 6.9723919 5.8115700 2.6797661 * 4.0389742
2 TA 4.3709429 3.7464025 4.1517129 4.1802515
3 SI 9.1034826 7.8679568 2.3478899 * 5.3218302
4 P 9.2790533 7.5552170 4.2133169 4.4259172
5 P 2.3418035 * 1.4400242 * 5.9024095 4.2122096
6 SI 6.0366372 3.8787819 4.7841963 1.4800182 *
7 SI 4.5508164 4.2083625 7.5755406 5.9297778
8 SI 2.3723568 * 3.9459143 5.8595157 6.4364116
9 SI 10.1711295 8.9223889 5.6693063 6.6467429
10 N 3.6663197 4.3477670 5.0411583 5.9355450
11 N 6.0148629 5.5068301 3.2168540 4.9957993
12 C 3.4494724 2.6479128 * 7.4032880 5.0685554
13 H 4.1587199 2.7834941 * 7.5681485 4.6742376
14 H 3.2830986 2.9735615 * 8.1725554 5.8552661
15 N 7.4424700 6.3374009 1.0100097 * 4.3179721
16 H 4.5424813 5.3563745 5.2650488 6.7236288
17 N 8.7215969 7.6920609 4.1995870 5.8151201
18 N 4.9162882 4.2911718 6.1155098 5.0858420
19 H 4.5202491 4.9708325 8.2517249 7.1676549
20 N 5.7815029 4.2087374 3.7206643 2.6497743 *
21 H 9.8771926 7.8958996 5.0615906 4.3665697
22 C 10.3514748 8.7054298 5.6879498 5.8046963
23 H 11.2640360 9.5878316 6.2619058 6.5349439
24 H 10.3191523 8.5688652 6.2564405 5.6930957
25 H 3.1293011 5.1822509 7.1350194 7.8909551
26 H 5.8734581 5.2867976 8.6823660 6.6115056
27 H 8.8460590 8.0935151 4.4260865 6.5712757
28 H 5.8898064 5.2730052 6.4437140 5.6491119
29 H 7.4462324 5.2360993 5.6667731 2.4273768 *
30 H 11.3814994 10.2388496 6.3246489 7.9041663
31 H 9.3753806 7.9988792 2.9318707 * 5.2850997
32 C 10.0592149 8.5708342 3.8422526 5.5792529
33 H 10.7933098 9.1943597 4.5408237 5.9898827
34 H 10.5019608 9.1528175 4.2569939 6.3402823
35 C 0.9687783 * 2.5814914 * 6.6048848 5.8329179
36 H 1.5663625 * 3.2148315 7.4464051 6.5287866
37 H 0.0000000 2.5300308 * 6.9079962 6.0242618
38 H 2.5300308 * 0.0000000 6.0208276 3.7359125
39 H 6.9079962 6.0208276 0.0000000 4.4852224
40 H 6.0242618 3.7359125 4.4852224 0.0000000
41 H 10.3406610 9.1422665 6.7601977 7.1764993
42 H 9.8686694 8.9295331 2.9830974 * 6.7057424
43 H 2.8068544 * 4.2256829 5.3393901 6.4399196
44 H 3.8650549 3.0179832 3.2355564 3.4240254
45 H 5.2995821 3.1206546 5.8639887 2.4144663 *
H H H H
1 TA 4.3074625 4.2543342 6.0581510 3.2790375
2 TA 6.0259861 6.6846079 4.0338360 1.8630074 *
3 SI 6.2775542 1.4800184 * 7.6827176 5.2953638
4 P 4.1201430 4.3133404 8.6531885 5.5864533
5 P 8.3231932 8.7712943 3.8312133 2.6910213 *
6 SI 6.0446775 6.9257638 6.5402050 3.4194864
7 SI 7.4298325 10.0564616 5.8719840 4.7747215
8 SI 9.2078882 8.6145824 1.4800181 * 3.2855231
9 SI 1.4800188 * 5.4149087 9.3628437 6.7244914
10 N 7.5455272 7.5942173 2.6755027 * 2.7724195 *
11 N 5.0454965 5.1771635 4.8315042 2.8299699 *
12 C 8.4764254 10.1307038 5.4120118 4.3119814
13 H 8.3889889 10.2226720 6.1312396 4.6226698
14 H 9.4009628 10.9650183 5.5979150 4.9972337
15 N 5.8951634 2.6616461 * 6.0799972 3.6127684
16 H 7.4678298 7.5549240 3.1668528 3.5407354
17 N 2.6660690 * 4.4951787 7.6947501 5.2229762
18 N 5.9220252 8.4228432 5.4516287 3.7424209
19 H 8.2625047 10.7485357 5.7215391 5.4292005
20 N 5.1034333 5.9139388 5.6691112 2.5432407 *
21 H 5.1793826 5.1126007 9.4877378 6.3252645
22 C 2.7392368 * 5.4448576 9.8037552 6.8103296
23 H 3.2751772 5.5820872 10.6437711 7.6618393
24 H 2.7349339 * 6.3152673 10.0299065 6.9669693
25 H 10.1334522 9.7530324 2.3910727 * 4.7445063
26 H 7.4964100 10.9999243 7.3494477 6.0429226
27 H 3.0631654 4.6096854 7.5934320 5.4841202
28 H 5.1947187 8.4745416 6.2340000 4.4703601
29 H 5.5628970 7.3049549 7.9861510 4.8260153
30 H 2.4228975 * 5.3685059 10.3162100 7.8496740
31 H 7.5327395 2.3662459 * 8.0689436 5.7380719
32 C 5.0562396 2.7566528 * 8.9519605 6.2059983
33 H 5.7086664 3.1645514 9.7363220 6.9623602
34 H 4.6364161 2.7855761 * 9.2687527 6.6515590
35 C 9.5414845 9.5183710 2.7647273 * 3.4835629
36 H 9.8336353 10.3172172 3.4963393 4.3144399
37 H 10.3406610 9.8686694 2.8068544 * 3.8650549
38 H 9.1422665 8.9295331 4.2256829 3.0179832
39 H 6.7601977 2.9830974 * 5.3393901 3.2355564
40 H 7.1764993 6.7057424 6.4399196 3.4240254
41 H 0.0000000 6.8337081 9.7965668 7.2369161
42 H 6.8337081 0.0000000 8.0893298 6.1553775
43 H 9.7965668 8.0893298 0.0000000 3.2531225
44 H 7.2369161 6.1553775 3.2531225 0.0000000
45 H 6.7926652 8.2382099 6.3909152 3.6936001
H
1 TA 4.5106333
2 TA 3.4899391
3 SI 6.9595485
4 P 5.4719450
5 P 3.0403696
6 SI 1.4800226 *
7 SI 3.8183835
8 SI 5.8463637
9 SI 6.7581398
10 N 5.2540286
11 N 4.9193151
12 C 3.0959665
13 H 2.5471074 *
14 H 3.9654203
15 N 5.6582854
16 H 6.0871210
17 N 6.0062264
18 N 3.3590299
19 H 5.2061950
20 N 2.5566743 *
21 H 5.6899367
22 C 6.2719496
23 H 7.1531095
24 H 5.9050367
25 H 7.1241149
26 H 4.2767129
27 H 6.6727640
28 H 3.9543464
29 H 2.3745408 *
30 H 8.1951234
31 H 7.2973663
32 C 6.9660912
33 H 7.5389412
34 H 7.5169440
35 C 4.8799886
36 H 5.2711223
37 H 5.2995821
38 H 3.1206546
39 H 5.8639887
40 H 2.4144663 *
41 H 6.7926652
42 H 8.2382099
43 H 6.3909152
44 H 3.6936001
45 H 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
TA
1 S 1 5.274000 2.480363 ( 1.000000)
2 S 2 3.202500 1.706188 ( 1.000000)
3 S 3 1.379700 0.907295 ( 1.000000)
4 S 4 0.545400 0.452321 ( 1.000000)
5 S 5 0.065600 0.092382 ( 1.000000)
6 P 6 2.635200 4.785828 ( 1.000000)
7 P 7 1.875100 3.127668 ( 1.000000)
8 P 8 0.772200 1.031816 ( 1.000000)
9 P 9 0.374900 0.418152 ( 1.000000)
10 P 10 0.158500 0.142553 ( 1.000000)
11 D 11 0.935700 1.465206 ( 1.000000)
12 D 12 0.366400 0.284009 ( 1.000000)
13 D 13 0.150500 0.059855 ( 1.000000)
14 D 14 0.061500 0.012501 ( 1.000000)
TA
15 S 15 5.274000 2.480363 ( 1.000000)
16 S 16 3.202500 1.706188 ( 1.000000)
17 S 17 1.379700 0.907295 ( 1.000000)
18 S 18 0.545400 0.452321 ( 1.000000)
19 S 19 0.065600 0.092382 ( 1.000000)
20 P 20 2.635200 4.785828 ( 1.000000)
21 P 21 1.875100 3.127668 ( 1.000000)
22 P 22 0.772200 1.031816 ( 1.000000)
23 P 23 0.374900 0.418152 ( 1.000000)
24 P 24 0.158500 0.142553 ( 1.000000)
25 D 25 0.935700 1.465206 ( 1.000000)
26 D 26 0.366400 0.284009 ( 1.000000)
27 D 27 0.150500 0.059855 ( 1.000000)
28 D 28 0.061500 0.012501 ( 1.000000)
SI
29 S 29 69379.230000 2.306366 ( 0.000757)
29 S 30 10354.940000 4.339824 ( 0.005932)
29 S 31 2333.880000 7.439811 ( 0.031088)
29 S 32 657.140000 11.559765 ( 0.124967)
29 S 33 214.300000 15.444442 ( 0.386897)
29 S 34 77.629000 10.342691 ( 0.554888)
30 S 35 77.629000 3.315569 ( 0.177881)
30 S 36 30.631000 5.825437 ( 0.627765)
30 S 37 12.801000 1.194358 ( 0.247623)
31 S 38 3.926900 1.988142 ( 1.000000)
32 S 39 1.452300 0.942871 ( 1.000000)
33 S 40 0.256200 0.256652 ( 1.000000)
34 S 41 0.094300 0.121281 ( 1.000000)
35 P 42 335.480000 18.144760 ( 0.008866)
35 P 43 78.900000 22.892900 ( 0.068299)
35 P 44 24.988000 23.170472 ( 0.290958)
35 P 45 9.219700 16.765484 ( 0.732116)
36 P 46 3.621100 4.413649 ( 0.619879)
36 P 47 1.451300 0.997120 ( 0.439148)
37 P 48 0.505000 0.606812 ( 1.000000)
38 P 49 0.186300 0.174464 ( 1.000000)
39 P 50 0.065400 0.047142 ( 1.000000)
40 D 51 0.450000 0.406941 ( 1.000000)
P
41 S 52 77492.430000 2.605127 ( 0.000787)
41 S 53 11605.790000 4.866801 ( 0.006107)
41 S 54 2645.960000 8.249035 ( 0.031373)
41 S 55 754.980000 12.753201 ( 0.124239)
41 S 56 248.750000 17.003369 ( 0.380893)
41 S 57 91.157000 11.770486 ( 0.559812)
42 S 58 91.157000 3.447943 ( 0.163986)
42 S 59 36.226000 6.587425 ( 0.625950)
42 S 60 15.211000 1.439313 ( 0.262196)
43 S 61 4.713800 2.280019 ( 1.000000)
44 S 62 1.782700 1.099560 ( 1.000000)
45 S 63 0.342500 0.319084 ( 1.000000)
46 S 64 0.124600 0.149468 ( 1.000000)
47 P 65 384.840000 7.871990 ( 0.003240)
47 P 66 90.552000 9.924234 ( 0.024925)
47 P 67 28.806000 10.054388 ( 0.105697)
47 P 68 10.688000 7.250928 ( 0.263229)
47 P 69 4.252100 6.258273 ( 0.719053)
48 P 70 4.252100 -14.036304 ( -1.612739)
48 P 71 1.740500 3.433949 ( 1.205083)
49 P 72 0.597900 0.749421 ( 1.000000)
50 P 73 0.229200 0.226052 ( 1.000000)
51 P 74 0.083800 0.064268 ( 1.000000)
52 D 75 0.550000 0.578155 ( 1.000000)
P
53 S 76 77492.430000 2.605127 ( 0.000787)
53 S 77 11605.790000 4.866801 ( 0.006107)
53 S 78 2645.960000 8.249035 ( 0.031373)
53 S 79 754.980000 12.753201 ( 0.124239)
53 S 80 248.750000 17.003369 ( 0.380893)
53 S 81 91.157000 11.770486 ( 0.559812)
54 S 82 91.157000 3.447943 ( 0.163986)
54 S 83 36.226000 6.587425 ( 0.625950)
54 S 84 15.211000 1.439313 ( 0.262196)
55 S 85 4.713800 2.280019 ( 1.000000)
56 S 86 1.782700 1.099560 ( 1.000000)
57 S 87 0.342500 0.319084 ( 1.000000)
58 S 88 0.124600 0.149468 ( 1.000000)
59 P 89 384.840000 7.871990 ( 0.003240)
59 P 90 90.552000 9.924234 ( 0.024925)
59 P 91 28.806000 10.054388 ( 0.105697)
59 P 92 10.688000 7.250928 ( 0.263229)
59 P 93 4.252100 6.258273 ( 0.719053)
60 P 94 4.252100 -14.036304 ( -1.612739)
60 P 95 1.740500 3.433949 ( 1.205083)
61 P 96 0.597900 0.749421 ( 1.000000)
62 P 97 0.229200 0.226052 ( 1.000000)
63 P 98 0.083800 0.064268 ( 1.000000)
64 D 99 0.550000 0.578155 ( 1.000000)
SI
65 S 100 69379.230000 2.306366 ( 0.000757)
65 S 101 10354.940000 4.339824 ( 0.005932)
65 S 102 2333.880000 7.439811 ( 0.031088)
65 S 103 657.140000 11.559765 ( 0.124967)
65 S 104 214.300000 15.444442 ( 0.386897)
65 S 105 77.629000 10.342691 ( 0.554888)
66 S 106 77.629000 3.315569 ( 0.177881)
66 S 107 30.631000 5.825437 ( 0.627765)
66 S 108 12.801000 1.194358 ( 0.247623)
67 S 109 3.926900 1.988142 ( 1.000000)
68 S 110 1.452300 0.942871 ( 1.000000)
69 S 111 0.256200 0.256652 ( 1.000000)
70 S 112 0.094300 0.121281 ( 1.000000)
71 P 113 335.480000 18.144760 ( 0.008866)
71 P 114 78.900000 22.892900 ( 0.068299)
71 P 115 24.988000 23.170472 ( 0.290958)
71 P 116 9.219700 16.765484 ( 0.732116)
72 P 117 3.621100 4.413649 ( 0.619879)
72 P 118 1.451300 0.997120 ( 0.439148)
73 P 119 0.505000 0.606812 ( 1.000000)
74 P 120 0.186300 0.174464 ( 1.000000)
75 P 121 0.065400 0.047142 ( 1.000000)
76 D 122 0.450000 0.406941 ( 1.000000)
SI
77 S 123 69379.230000 2.306366 ( 0.000757)
77 S 124 10354.940000 4.339824 ( 0.005932)
77 S 125 2333.880000 7.439811 ( 0.031088)
77 S 126 657.140000 11.559765 ( 0.124967)
77 S 127 214.300000 15.444442 ( 0.386897)
77 S 128 77.629000 10.342691 ( 0.554888)
78 S 129 77.629000 3.315569 ( 0.177881)
78 S 130 30.631000 5.825437 ( 0.627765)
78 S 131 12.801000 1.194358 ( 0.247623)
79 S 132 3.926900 1.988142 ( 1.000000)
80 S 133 1.452300 0.942871 ( 1.000000)
81 S 134 0.256200 0.256652 ( 1.000000)
82 S 135 0.094300 0.121281 ( 1.000000)
83 P 136 335.480000 18.144760 ( 0.008866)
83 P 137 78.900000 22.892900 ( 0.068299)
83 P 138 24.988000 23.170472 ( 0.290958)
83 P 139 9.219700 16.765484 ( 0.732116)
84 P 140 3.621100 4.413649 ( 0.619879)
84 P 141 1.451300 0.997120 ( 0.439148)
85 P 142 0.505000 0.606812 ( 1.000000)
86 P 143 0.186300 0.174464 ( 1.000000)
87 P 144 0.065400 0.047142 ( 1.000000)
88 D 145 0.450000 0.406941 ( 1.000000)
SI
89 S 146 69379.230000 2.306366 ( 0.000757)
89 S 147 10354.940000 4.339824 ( 0.005932)
89 S 148 2333.880000 7.439811 ( 0.031088)
89 S 149 657.140000 11.559765 ( 0.124967)
89 S 150 214.300000 15.444442 ( 0.386897)
89 S 151 77.629000 10.342691 ( 0.554888)
90 S 152 77.629000 3.315569 ( 0.177881)
90 S 153 30.631000 5.825437 ( 0.627765)
90 S 154 12.801000 1.194358 ( 0.247623)
91 S 155 3.926900 1.988142 ( 1.000000)
92 S 156 1.452300 0.942871 ( 1.000000)
93 S 157 0.256200 0.256652 ( 1.000000)
94 S 158 0.094300 0.121281 ( 1.000000)
95 P 159 335.480000 18.144760 ( 0.008866)
95 P 160 78.900000 22.892900 ( 0.068299)
95 P 161 24.988000 23.170472 ( 0.290958)
95 P 162 9.219700 16.765484 ( 0.732116)
96 P 163 3.621100 4.413649 ( 0.619879)
96 P 164 1.451300 0.997120 ( 0.439148)
97 P 165 0.505000 0.606812 ( 1.000000)
98 P 166 0.186300 0.174464 ( 1.000000)
99 P 167 0.065400 0.047142 ( 1.000000)
100 D 168 0.450000 0.406941 ( 1.000000)
SI
101 S 169 69379.230000 2.306366 ( 0.000757)
101 S 170 10354.940000 4.339824 ( 0.005932)
101 S 171 2333.880000 7.439811 ( 0.031088)
101 S 172 657.140000 11.559765 ( 0.124967)
101 S 173 214.300000 15.444442 ( 0.386897)
101 S 174 77.629000 10.342691 ( 0.554888)
102 S 175 77.629000 3.315569 ( 0.177881)
102 S 176 30.631000 5.825437 ( 0.627765)
102 S 177 12.801000 1.194358 ( 0.247623)
103 S 178 3.926900 1.988142 ( 1.000000)
104 S 179 1.452300 0.942871 ( 1.000000)
105 S 180 0.256200 0.256652 ( 1.000000)
106 S 181 0.094300 0.121281 ( 1.000000)
107 P 182 335.480000 18.144760 ( 0.008866)
107 P 183 78.900000 22.892900 ( 0.068299)
107 P 184 24.988000 23.170472 ( 0.290958)
107 P 185 9.219700 16.765484 ( 0.732116)
108 P 186 3.621100 4.413649 ( 0.619879)
108 P 187 1.451300 0.997120 ( 0.439148)
109 P 188 0.505000 0.606812 ( 1.000000)
110 P 189 0.186300 0.174464 ( 1.000000)
111 P 190 0.065400 0.047142 ( 1.000000)
112 D 191 0.450000 0.406941 ( 1.000000)
N
113 S 192 6293.480000 0.991968 ( 0.001970)
113 S 193 949.044000 1.823240 ( 0.014961)
113 S 194 218.776000 2.979891 ( 0.073501)
113 S 195 63.691600 4.000007 ( 0.248937)
113 S 196 18.828200 3.881008 ( 0.602460)
113 S 197 2.720230 0.386764 ( 0.256202)
114 L 198 30.633100 1.038501 ( 0.111906) 3.935616 ( 0.038312)
114 L 199 7.026140 2.834794 ( 0.921666) 3.870994 ( 0.237403)
114 L 200 2.112050 -0.003208 ( -0.002569) 2.967271 ( 0.817592)
115 L 201 0.684009 0.536051 ( 1.000000) 0.886681 ( 1.000000)
116 L 202 0.200878 0.213850 ( 1.000000) 0.191693 ( 1.000000)
117 D 203 0.913000 1.403568 ( 1.000000)
N
118 S 204 6293.480000 0.991968 ( 0.001970)
118 S 205 949.044000 1.823240 ( 0.014961)
118 S 206 218.776000 2.979891 ( 0.073501)
118 S 207 63.691600 4.000007 ( 0.248937)
118 S 208 18.828200 3.881008 ( 0.602460)
118 S 209 2.720230 0.386764 ( 0.256202)
119 L 210 30.633100 1.038501 ( 0.111906) 3.935616 ( 0.038312)
119 L 211 7.026140 2.834794 ( 0.921666) 3.870994 ( 0.237403)
119 L 212 2.112050 -0.003208 ( -0.002569) 2.967271 ( 0.817592)
120 L 213 0.684009 0.536051 ( 1.000000) 0.886681 ( 1.000000)
121 L 214 0.200878 0.213850 ( 1.000000) 0.191693 ( 1.000000)
122 D 215 0.913000 1.403568 ( 1.000000)
C
123 S 216 4563.240000 0.778202 ( 0.001967)
123 S 217 682.024000 1.448695 ( 0.015231)
123 S 218 154.973000 2.383089 ( 0.076127)
123 S 219 44.455300 3.200089 ( 0.260801)
123 S 220 13.029000 3.013004 ( 0.616462)
123 S 221 1.827730 0.247599 ( 0.221006)
124 L 222 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249)
124 L 223 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594)
124 L 224 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854)
125 L 225 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000)
126 L 226 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000)
127 D 227 0.626000 0.725128 ( 1.000000)
H
128 S 228 33.865000 0.255069 ( 0.025494)
128 S 229 5.094790 0.460109 ( 0.190373)
128 S 230 1.158790 0.678321 ( 0.852161)
129 S 231 0.325840 0.307371 ( 1.000000)
130 S 232 0.102741 0.129336 ( 1.000000)
131 P 233 0.750000 0.994871 ( 1.000000)
H
132 S 234 33.865000 0.255069 ( 0.025494)
132 S 235 5.094790 0.460109 ( 0.190373)
132 S 236 1.158790 0.678321 ( 0.852161)
133 S 237 0.325840 0.307371 ( 1.000000)
134 S 238 0.102741 0.129336 ( 1.000000)
135 P 239 0.750000 0.994871 ( 1.000000)
N
136 S 240 6293.480000 0.991968 ( 0.001970)
136 S 241 949.044000 1.823240 ( 0.014961)
136 S 242 218.776000 2.979891 ( 0.073501)
136 S 243 63.691600 4.000007 ( 0.248937)
136 S 244 18.828200 3.881008 ( 0.602460)
136 S 245 2.720230 0.386764 ( 0.256202)
137 L 246 30.633100 1.038501 ( 0.111906) 3.935616 ( 0.038312)
137 L 247 7.026140 2.834794 ( 0.921666) 3.870994 ( 0.237403)
137 L 248 2.112050 -0.003208 ( -0.002569) 2.967271 ( 0.817592)
138 L 249 0.684009 0.536051 ( 1.000000) 0.886681 ( 1.000000)
139 L 250 0.200878 0.213850 ( 1.000000) 0.191693 ( 1.000000)
140 D 251 0.913000 1.403568 ( 1.000000)
H
141 S 252 33.865000 0.255069 ( 0.025494)
141 S 253 5.094790 0.460109 ( 0.190373)
141 S 254 1.158790 0.678321 ( 0.852161)
142 S 255 0.325840 0.307371 ( 1.000000)
143 S 256 0.102741 0.129336 ( 1.000000)
144 P 257 0.750000 0.994871 ( 1.000000)
N
145 S 258 6293.480000 0.991968 ( 0.001970)
145 S 259 949.044000 1.823240 ( 0.014961)
145 S 260 218.776000 2.979891 ( 0.073501)
145 S 261 63.691600 4.000007 ( 0.248937)
145 S 262 18.828200 3.881008 ( 0.602460)
145 S 263 2.720230 0.386764 ( 0.256202)
146 L 264 30.633100 1.038501 ( 0.111906) 3.935616 ( 0.038312)
146 L 265 7.026140 2.834794 ( 0.921666) 3.870994 ( 0.237403)
146 L 266 2.112050 -0.003208 ( -0.002569) 2.967271 ( 0.817592)
147 L 267 0.684009 0.536051 ( 1.000000) 0.886681 ( 1.000000)
148 L 268 0.200878 0.213850 ( 1.000000) 0.191693 ( 1.000000)
149 D 269 0.913000 1.403568 ( 1.000000)
N
150 S 270 6293.480000 0.991968 ( 0.001970)
150 S 271 949.044000 1.823240 ( 0.014961)
150 S 272 218.776000 2.979891 ( 0.073501)
150 S 273 63.691600 4.000007 ( 0.248937)
150 S 274 18.828200 3.881008 ( 0.602460)
150 S 275 2.720230 0.386764 ( 0.256202)
151 L 276 30.633100 1.038501 ( 0.111906) 3.935616 ( 0.038312)
151 L 277 7.026140 2.834794 ( 0.921666) 3.870994 ( 0.237403)
151 L 278 2.112050 -0.003208 ( -0.002569) 2.967271 ( 0.817592)
152 L 279 0.684009 0.536051 ( 1.000000) 0.886681 ( 1.000000)
153 L 280 0.200878 0.213850 ( 1.000000) 0.191693 ( 1.000000)
154 D 281 0.913000 1.403568 ( 1.000000)
H
155 S 282 33.865000 0.255069 ( 0.025494)
155 S 283 5.094790 0.460109 ( 0.190373)
155 S 284 1.158790 0.678321 ( 0.852161)
156 S 285 0.325840 0.307371 ( 1.000000)
157 S 286 0.102741 0.129336 ( 1.000000)
158 P 287 0.750000 0.994871 ( 1.000000)
N
159 S 288 6293.480000 0.991968 ( 0.001970)
159 S 289 949.044000 1.823240 ( 0.014961)
159 S 290 218.776000 2.979891 ( 0.073501)
159 S 291 63.691600 4.000007 ( 0.248937)
159 S 292 18.828200 3.881008 ( 0.602460)
159 S 293 2.720230 0.386764 ( 0.256202)
160 L 294 30.633100 1.038501 ( 0.111906) 3.935616 ( 0.038312)
160 L 295 7.026140 2.834794 ( 0.921666) 3.870994 ( 0.237403)
160 L 296 2.112050 -0.003208 ( -0.002569) 2.967271 ( 0.817592)
161 L 297 0.684009 0.536051 ( 1.000000) 0.886681 ( 1.000000)
162 L 298 0.200878 0.213850 ( 1.000000) 0.191693 ( 1.000000)
163 D 299 0.913000 1.403568 ( 1.000000)
H
164 S 300 33.865000 0.255069 ( 0.025494)
164 S 301 5.094790 0.460109 ( 0.190373)
164 S 302 1.158790 0.678321 ( 0.852161)
165 S 303 0.325840 0.307371 ( 1.000000)
166 S 304 0.102741 0.129336 ( 1.000000)
167 P 305 0.750000 0.994871 ( 1.000000)
C
168 S 306 4563.240000 0.778202 ( 0.001967)
168 S 307 682.024000 1.448695 ( 0.015231)
168 S 308 154.973000 2.383089 ( 0.076127)
168 S 309 44.455300 3.200089 ( 0.260801)
168 S 310 13.029000 3.013004 ( 0.616462)
168 S 311 1.827730 0.247599 ( 0.221006)
169 L 312 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249)
169 L 313 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594)
169 L 314 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854)
170 L 315 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000)
171 L 316 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000)
172 D 317 0.626000 0.725128 ( 1.000000)
H
173 S 318 33.865000 0.255069 ( 0.025494)
173 S 319 5.094790 0.460109 ( 0.190373)
173 S 320 1.158790 0.678321 ( 0.852161)
174 S 321 0.325840 0.307371 ( 1.000000)
175 S 322 0.102741 0.129336 ( 1.000000)
176 P 323 0.750000 0.994871 ( 1.000000)
H
177 S 324 33.865000 0.255069 ( 0.025494)
177 S 325 5.094790 0.460109 ( 0.190373)
177 S 326 1.158790 0.678321 ( 0.852161)
178 S 327 0.325840 0.307371 ( 1.000000)
179 S 328 0.102741 0.129336 ( 1.000000)
180 P 329 0.750000 0.994871 ( 1.000000)
H
181 S 330 33.865000 0.255069 ( 0.025494)
181 S 331 5.094790 0.460109 ( 0.190373)
181 S 332 1.158790 0.678321 ( 0.852161)
182 S 333 0.325840 0.307371 ( 1.000000)
183 S 334 0.102741 0.129336 ( 1.000000)
184 P 335 0.750000 0.994871 ( 1.000000)
H
185 S 336 33.865000 0.255069 ( 0.025494)
185 S 337 5.094790 0.460109 ( 0.190373)
185 S 338 1.158790 0.678321 ( 0.852161)
186 S 339 0.325840 0.307371 ( 1.000000)
187 S 340 0.102741 0.129336 ( 1.000000)
188 P 341 0.750000 0.994871 ( 1.000000)
H
189 S 342 33.865000 0.255069 ( 0.025494)
189 S 343 5.094790 0.460109 ( 0.190373)
189 S 344 1.158790 0.678321 ( 0.852161)
190 S 345 0.325840 0.307371 ( 1.000000)
191 S 346 0.102741 0.129336 ( 1.000000)
192 P 347 0.750000 0.994871 ( 1.000000)
H
193 S 348 33.865000 0.255069 ( 0.025494)
193 S 349 5.094790 0.460109 ( 0.190373)
193 S 350 1.158790 0.678321 ( 0.852161)
194 S 351 0.325840 0.307371 ( 1.000000)
195 S 352 0.102741 0.129336 ( 1.000000)
196 P 353 0.750000 0.994871 ( 1.000000)
H
197 S 354 33.865000 0.255069 ( 0.025494)
197 S 355 5.094790 0.460109 ( 0.190373)
197 S 356 1.158790 0.678321 ( 0.852161)
198 S 357 0.325840 0.307371 ( 1.000000)
199 S 358 0.102741 0.129336 ( 1.000000)
200 P 359 0.750000 0.994871 ( 1.000000)
H
201 S 360 33.865000 0.255069 ( 0.025494)
201 S 361 5.094790 0.460109 ( 0.190373)
201 S 362 1.158790 0.678321 ( 0.852161)
202 S 363 0.325840 0.307371 ( 1.000000)
203 S 364 0.102741 0.129336 ( 1.000000)
204 P 365 0.750000 0.994871 ( 1.000000)
H
205 S 366 33.865000 0.255069 ( 0.025494)
205 S 367 5.094790 0.460109 ( 0.190373)
205 S 368 1.158790 0.678321 ( 0.852161)
206 S 369 0.325840 0.307371 ( 1.000000)
207 S 370 0.102741 0.129336 ( 1.000000)
208 P 371 0.750000 0.994871 ( 1.000000)
C
209 S 372 4563.240000 0.778202 ( 0.001967)
209 S 373 682.024000 1.448695 ( 0.015231)
209 S 374 154.973000 2.383089 ( 0.076127)
209 S 375 44.455300 3.200089 ( 0.260801)
209 S 376 13.029000 3.013004 ( 0.616462)
209 S 377 1.827730 0.247599 ( 0.221006)
210 L 378 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249)
210 L 379 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594)
210 L 380 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854)
211 L 381 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000)
212 L 382 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000)
213 D 383 0.626000 0.725128 ( 1.000000)
H
214 S 384 33.865000 0.255069 ( 0.025494)
214 S 385 5.094790 0.460109 ( 0.190373)
214 S 386 1.158790 0.678321 ( 0.852161)
215 S 387 0.325840 0.307371 ( 1.000000)
216 S 388 0.102741 0.129336 ( 1.000000)
217 P 389 0.750000 0.994871 ( 1.000000)
H
218 S 390 33.865000 0.255069 ( 0.025494)
218 S 391 5.094790 0.460109 ( 0.190373)
218 S 392 1.158790 0.678321 ( 0.852161)
219 S 393 0.325840 0.307371 ( 1.000000)
220 S 394 0.102741 0.129336 ( 1.000000)
221 P 395 0.750000 0.994871 ( 1.000000)
C
222 S 396 4563.240000 0.778202 ( 0.001967)
222 S 397 682.024000 1.448695 ( 0.015231)
222 S 398 154.973000 2.383089 ( 0.076127)
222 S 399 44.455300 3.200089 ( 0.260801)
222 S 400 13.029000 3.013004 ( 0.616462)
222 S 401 1.827730 0.247599 ( 0.221006)
223 L 402 20.964200 0.800629 ( 0.114660) 2.573592 ( 0.040249)
223 L 403 4.803310 2.127420 ( 0.919999) 2.408248 ( 0.237594)
223 L 404 1.459330 -0.002868 ( -0.003031) 1.865281 ( 0.815854)
224 L 405 0.483456 0.413217 ( 1.000000) 0.574627 ( 1.000000)
225 L 406 0.145585 0.167976 ( 1.000000) 0.128185 ( 1.000000)
226 D 407 0.626000 0.725128 ( 1.000000)
H
227 S 408 33.865000 0.255069 ( 0.025494)
227 S 409 5.094790 0.460109 ( 0.190373)
227 S 410 1.158790 0.678321 ( 0.852161)
228 S 411 0.325840 0.307371 ( 1.000000)
229 S 412 0.102741 0.129336 ( 1.000000)
230 P 413 0.750000 0.994871 ( 1.000000)
H
231 S 414 33.865000 0.255069 ( 0.025494)
231 S 415 5.094790 0.460109 ( 0.190373)
231 S 416 1.158790 0.678321 ( 0.852161)
232 S 417 0.325840 0.307371 ( 1.000000)
233 S 418 0.102741 0.129336 ( 1.000000)
234 P 419 0.750000 0.994871 ( 1.000000)
H
235 S 420 33.865000 0.255069 ( 0.025494)
235 S 421 5.094790 0.460109 ( 0.190373)
235 S 422 1.158790 0.678321 ( 0.852161)
236 S 423 0.325840 0.307371 ( 1.000000)
237 S 424 0.102741 0.129336 ( 1.000000)
238 P 425 0.750000 0.994871 ( 1.000000)
H
239 S 426 33.865000 0.255069 ( 0.025494)
239 S 427 5.094790 0.460109 ( 0.190373)
239 S 428 1.158790 0.678321 ( 0.852161)
240 S 429 0.325840 0.307371 ( 1.000000)
241 S 430 0.102741 0.129336 ( 1.000000)
242 P 431 0.750000 0.994871 ( 1.000000)
H
243 S 432 33.865000 0.255069 ( 0.025494)
243 S 433 5.094790 0.460109 ( 0.190373)
243 S 434 1.158790 0.678321 ( 0.852161)
244 S 435 0.325840 0.307371 ( 1.000000)
245 S 436 0.102741 0.129336 ( 1.000000)
246 P 437 0.750000 0.994871 ( 1.000000)
H
247 S 438 33.865000 0.255069 ( 0.025494)
247 S 439 5.094790 0.460109 ( 0.190373)
247 S 440 1.158790 0.678321 ( 0.852161)
248 S 441 0.325840 0.307371 ( 1.000000)
249 S 442 0.102741 0.129336 ( 1.000000)
250 P 443 0.750000 0.994871 ( 1.000000)
H
251 S 444 33.865000 0.255069 ( 0.025494)
251 S 445 5.094790 0.460109 ( 0.190373)
251 S 446 1.158790 0.678321 ( 0.852161)
252 S 447 0.325840 0.307371 ( 1.000000)
253 S 448 0.102741 0.129336 ( 1.000000)
254 P 449 0.750000 0.994871 ( 1.000000)
H
255 S 450 33.865000 0.255069 ( 0.025494)
255 S 451 5.094790 0.460109 ( 0.190373)
255 S 452 1.158790 0.678321 ( 0.852161)
256 S 453 0.325840 0.307371 ( 1.000000)
257 S 454 0.102741 0.129336 ( 1.000000)
258 P 455 0.750000 0.994871 ( 1.000000)
H
259 S 456 33.865000 0.255069 ( 0.025494)
259 S 457 5.094790 0.460109 ( 0.190373)
259 S 458 1.158790 0.678321 ( 0.852161)
260 S 459 0.325840 0.307371 ( 1.000000)
261 S 460 0.102741 0.129336 ( 1.000000)
262 P 461 0.750000 0.994871 ( 1.000000)
H
263 S 462 33.865000 0.255069 ( 0.025494)
263 S 463 5.094790 0.460109 ( 0.190373)
263 S 464 1.158790 0.678321 ( 0.852161)
264 S 465 0.325840 0.307371 ( 1.000000)
265 S 466 0.102741 0.129336 ( 1.000000)
266 P 467 0.750000 0.994871 ( 1.000000)
TOTAL NUMBER OF SHELLS = 266
TOTAL NUMBER OF BASIS FUNCTIONS = 623
NUMBER OF ELECTRONS = 338
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 169
NUMBER OF OCCUPIED ORBITALS (BETA ) = 169
TOTAL NUMBER OF ATOMS = 45
THE NUCLEAR REPULSION ENERGY IS 7225.1197474225
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 100
NPRINT= -5 IREST = 0 COORD =UNIQUE
ECP =READ NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
DFTTYP=B3LYP5
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 20000000 TIMLIM= 6000000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "TA-CRENB" ON ATOM 1 WITH ZCORE 60 AND LMAX 4 ARE
FOR L= 4 COEFF N ZETA
1 -0.45041 2 0.97380
2 -7.63837 2 2.72210
3 -43.87856 2 7.14250
4 -97.77507 2 18.33260
5 -287.56149 2 63.04660
6 -46.50050 1 201.99899
FOR L= 0 COEFF N ZETA
1 -40.60096 2 2.10870
2 126.83788 2 2.46820
3 -235.24431 2 3.29310
4 445.97168 2 4.87940
5 -389.18530 2 7.62050
6 355.67026 2 12.02050
7 28.51910 1 35.52090
8 6.77081 0 30.82360
FOR L= 1 COEFF N ZETA
1 -0.09473 2 0.57340
2 59.86339 2 2.51550
3 -192.32298 2 3.03670
4 388.45581 2 4.18940
5 -359.23679 2 6.30660
6 300.74194 2 9.71700
7 34.81594 1 25.63400
8 5.73218 0 34.21420
FOR L= 2 COEFF N ZETA
1 -0.03178 2 0.37210
2 37.44373 2 1.78380
3 -120.92506 2 2.09550
4 226.60716 2 2.76590
5 -243.61963 2 3.95750
6 210.83656 2 5.68820
7 53.84715 1 15.65960
8 6.98263 0 43.08680
FOR L= 3 COEFF N ZETA
1 26.30928 2 0.76930
2 -63.06319 2 0.85350
3 55.48676 2 1.00040
4 -12.49589 2 1.13390
5 24.29886 2 3.51350
6 89.15798 2 10.11850
7 32.28345 1 26.51480
8 1.07911 0 58.97980
PARAMETERS FOR "TA-CRENB" ON ATOM 2 ARE THE SAME AS ATOM 1
THE ECP RUN REMOVES 120 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
THE ADJUSTED NUCLEAR REPULSION ENERGY= 2909.4339170733
ECP ANGULAR INTS......... 0.00 SECONDS
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
---------------- ------------------------------------
DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY
---------------- ------------------------------------
NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL)
ANGPRN = T RADPRN = T
KAP = 5.000
CUTOFF = 1.0E-10 CUTAO = 1.0E-10
CUTWGT = 1.0E-20 CUTORB = 1.0E-15
CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13
CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30
B3LYP = NWCHEM
EXTRAPOLATION IN EFFECT
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
DIIS IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = T
AOINTS =DUP IREST = 0
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 623
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.02 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.37 , TOTAL = 0.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 4.26%, TOTAL = 4.26%
--------------------------------
SINGLE POINT ENERGY AND GRADIENT
--------------------------------
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 20.75 , TOTAL = 20.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 20.78 , TOTAL = 21.1 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 99.85%, TOTAL = 98.19%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2518670 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
109 ORBITALS ARE OCCUPIED ( 53 CORE ORBITALS).
54=A 55=A 56=A 57=A 58=A 59=A 60=A
61=A 62=A 63=A 64=A 65=A 66=A 67=A
68=A 69=A 70=A 71=A 72=A 73=A 74=A
75=A 76=A 77=A 78=A 79=A 80=A 81=A
82=A 83=A 84=A 85=A 86=A 87=A 88=A
89=A 90=A 91=A 92=A 93=A 94=A 95=A
96=A 97=A 98=A 99=A 100=A 101=A 102=A
103=A 104=A 105=A 106=A 107=A 108=A 109=A
110=A 111=A 112=A 113=A 114=A 115=A 116=A
117=A 118=A 119=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 2.69 , TOTAL = 23.5 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 2.72 , TOTAL = 23.9 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 98.65%, TOTAL = 98.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.00 , TOTAL = 23.5 SECONDS ( 0.4 MIN)
WALL CLOCK TIME: STEP = 0.03 , TOTAL = 23.9 SECONDS ( 0.4 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 98.10%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -2737.436405929 -2737.436405929 0.878254791 2.145613572 -1 812441580
2 1 0 -2738.097925680 -0.661519752 0.686343996 0.168037703 -1 807391733
3 2 0 -2740.193668016 -2.095742336 0.389991785 0.223608738 -1 812515653
4 3 0 -2741.700037909 -1.506369893 0.165278622 0.106162857 -1 827098453
5 4 0 -2742.019870676 -0.319832766 0.090075288 0.045621928 -1 825564106
6 5 0 -2742.136931171 -0.117060496 0.041328621 0.023746529 -1 834981752
7 6 0 -2742.151483404 -0.014552233 0.013464744 0.009608411 -1 843818723
8 7 0 -2742.156106096 -0.004622692 0.004006979 0.001922422 -1 852228783
9 8 0 -2742.156486096 -0.000380000 0.002977151 0.001073354 -1 865638823
10 9 0 -2742.156537189 -0.000051093 0.004261725 0.000361180 -1 877227390
11 10 0 -2742.156550902 -0.000013713 0.000492952 0.000096170 -1 858680644
12 11 0 -2742.156552043 -0.000001141 0.000336274 0.000023450 -1 872795470
13 12 0 -2742.156552121 -0.000000078 0.000091929 0.000011010 -1 882771659
14 13 0 -2742.156552131 -0.000000010 0.000013212 0.000003040 2049200234 894481296
15 14 0 -2742.156552130 0.000000001 0.000009315 0.000002050 1768301556 905920371
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 2377.2 SECONDS ( 158.5 SEC/ITER)
OF THE ABOVE TIME, DFT PART= 389.6 SECONDS ( 26.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 206.2, LAST ITERATION= 99.3
TIME TO SOLVE SCF EQUATIONS= 13.8 SECONDS ( 0.9 SEC/ITER)
FINAL ENERGY IS -2742.1565521302 AFTER 15 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY IS -191.7996832703
INTEGRATED TOTAL ELECTRON NUMBER IS 218.0003048310
...... END OF DFT CALCULATION ......
CPU TIME: STEP = 2391.55 , TOTAL = 2415.0 SECONDS ( 40.3 MIN)
WALL CLOCK TIME: STEP = 2426.03 , TOTAL = 2449.9 SECONDS ( 40.8 MIN)
CPU UTILIZATION: STEP = 98.58%, TOTAL = 98.57%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 135.89 , TOTAL = 2550.9 SECONDS ( 42.5 MIN)
WALL CLOCK TIME: STEP = 137.04 , TOTAL = 2587.0 SECONDS ( 43.1 MIN)
CPU UTILIZATION: STEP = 99.16%, TOTAL = 98.60%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 2014145 WORDS.
USING 2951562 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 521.64 , TOTAL = 3072.5 SECONDS ( 51.2 MIN)
WALL CLOCK TIME: STEP = 521.63 , TOTAL = 3108.6 SECONDS ( 51.8 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 98.84%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -2742.1565521302
1.871356856E-03 1.031826715E-02 9.632136600E-03 6.486973063E-03 1.715806953E-02
2.018854292E-02 3.995916437E-03 9.886496068E-03-1.022781178E-02-7.861203686E-03
6.739374589E-03-1.049541871E-02-6.857733142E-03 6.176754717E-03 1.395661601E-02
1.104093049E-02 1.463744265E-03-2.074271601E-03 4.155461418E-03-7.005518203E-03
1.766008953E-02 1.155837031E-02-7.283862191E-03 1.620964778E-02 5.181098085E-03
9.329718193E-03-7.626892053E-03-1.453344857E-02-8.803841044E-04-9.060089604E-03
6.761343377E-03 1.764944167E-03-1.772798440E-02 7.343460758E-02 3.266585813E-02
7.603351153E-02-8.438095412E-02-7.362213251E-02 8.222646870E-03 7.247839308E-03
4.065591188E-02-1.047517627E-01-1.670514996E-03-1.086257278E-02 2.497200841E-03
7.747853211E-04-1.307466182E-04 4.791172975E-03-1.128103729E-02-8.952581948E-03
3.976993068E-03-5.405527642E-03 4.930892709E-03-8.112999380E-03 4.973362480E-04
4.644932988E-03-5.616503457E-03-4.321288799E-03-5.619869609E-03 2.303421005E-03
8.572018945E-03 2.792009295E-03-2.972416719E-04 4.549404138E-02 1.001528442E-01
-6.667758077E-03-3.001179789E-02-4.248717177E-02 9.940741095E-02-2.516483193E-02
-7.410882836E-02-8.216847636E-02 2.622762499E-03 3.132472235E-03-3.250776222E-03
-1.009314526E-03-4.149618710E-03-1.211573465E-03 6.088744496E-03 3.312480457E-03
-3.923188475E-03 2.846831846E-03-3.247381238E-03 5.574769952E-03-2.725249562E-03
-2.565270679E-03 3.546417973E-03 2.446882985E-03-1.034899951E-03 2.786520106E-03
-4.845935348E-03-7.237749845E-04 9.152322654E-04-1.370061156E-02 4.055788764E-02
-1.080659561E-01-8.801184313E-02-2.182945114E-02 6.855133617E-02 9.555743393E-02
-2.769740671E-02 5.217328719E-02 5.694591354E-04-3.504814874E-02 1.078616237E-01
6.246715010E-02-3.762624823E-02-8.355697470E-02-7.232987799E-02 7.941574792E-02
-4.003032049E-02 9.325803758E-03-5.254009262E-03-1.128209947E-03 2.832764169E-03
3.383638663E-03-3.064353328E-03-4.456523788E-03 3.015843309E-05 7.811668242E-05
2.147549464E-03-4.717028553E-03 1.295629339E-03 1.423251900E-03-2.273911386E-04
5.080939698E-03-3.468845969E-03 4.473906538E-03-1.595292590E-03 1.282364053E-02
-6.492601131E-03-7.267528401E-03-6.187813635E-03-1.419211269E-03-4.821879660E-03
0.000000000E+00 0.000000000E+00 0.000000000E+00
..... END OF SINGLE POINT GRADIENT .....
CPU TIME: STEP = 0.00 , TOTAL = 3072.5 SECONDS ( 51.2 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3108.6 SECONDS ( 51.8 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 98.84%
I/O STATISTICS:
DATA READ TOTAL = 484.492 MB, DATA WRITTEN TOTAL = 191.478 MB
7782531 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 13:10:27 LT 10-JUL-2006