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 3949 *
* Compiled on Monday, 17-07-2006, 10:35:54 *
* Intel specific optimization, bug fixes, *
* code changes, and additional functionality - *
* copyright (c) 1994, 2006 by Alex A. Granovsky, *
* Laboratory of Chemical Cybernetics, *
* Moscow State University, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran((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.
PARALLEL VERSION (UNIFIED) RUNNING WITH 2 NODES
EXECUTION OF GAMESS BEGUN 20:56:07 LT 23-JUL-2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL RUNTYP=GRADIENT INTTYP=HONDO ICUT=10 CITYP=CIS D5=.T. NPRINT=-5 $END
INPUT CARD> $SYSTEM TIMLIM=6000 MEMORY=100000000 $END
INPUT CARD> $smp csmtx=.t. $end
INPUT CARD> $p2p p2p=1 dlb=1 $end
INPUT CARD> $GUESS KDIAG=0 $END
INPUT CARD> $SCF DIRSCF=.T. $END
INPUT CARD> $CIS NSTATE=1 CHFSLV=DIIS ISTSYM=3 $END
INPUT CARD> $DATA
INPUT CARD>Porphyrin CC-PVTZ, AUG-CC on N
INPUT CARD>DNH 2
INPUT CARD>
INPUT CARD>C 6.0 0.6694595766 -4.2394653674 0.0000000000
INPUT CARD> S 8
INPUT CARD> 1 8236.0000000000 0.00053100
INPUT CARD> 2 1235.0000000000 0.00410800
INPUT CARD> 3 280.8000000000 0.02108700
INPUT CARD> 4 79.2700000000 0.08185300
INPUT CARD> 5 25.5900000000 0.23481700
INPUT CARD> 6 8.9970000000 0.43440100
INPUT CARD> 7 3.3190000000 0.34612900
INPUT CARD> 8 0.3643000000 -0.00898300
INPUT CARD> S 8
INPUT CARD> 1 8236.0000000000 -0.00011300
INPUT CARD> 2 1235.0000000000 -0.00087800
INPUT CARD> 3 280.8000000000 -0.00454000
INPUT CARD> 4 79.2700000000 -0.01813300
INPUT CARD> 5 25.5900000000 -0.05576000
INPUT CARD> 6 8.9970000000 -0.12689500
INPUT CARD> 7 3.3190000000 -0.17035200
INPUT CARD> 8 0.3643000000 0.59868400
INPUT CARD> S 1
INPUT CARD> 1 0.9059000000 1.00000000
INPUT CARD> S 1
INPUT CARD> 1 0.1285000000 1.00000000
INPUT CARD> P 3
INPUT CARD> 1 18.7100000000 0.01403100
INPUT CARD> 2 4.1330000000 0.08686600
INPUT CARD> 3 1.2000000000 0.29021600
INPUT CARD> P 1
INPUT CARD> 1 0.3827000000 1.00000000
INPUT CARD> P 1
INPUT CARD> 1 0.1209000000 1.00000000
INPUT CARD> D 1
INPUT CARD> 1 1.0970000000 1.00000000
INPUT CARD> D 1
INPUT CARD> 1 0.3180000000 1.00000000
INPUT CARD> F 1
INPUT CARD> 1 0.7610000000 1.00000000
INPUT CARD>
INPUT CARD>C 6.0 1.0728023002 -2.8385705652 0.0000000000
100000000 WORDS OF MEMORY AVAILABLE
Loading P2P interface library... loaded successfully (version 1.7).
Initializing P2P interface... topology done.
RUN TITLE
---------
Porphyrin CC-PVTZ, AUG-CC on N
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 1 SHELL 5 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 5 SHELL 41 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 5 SHELL 42 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 5 SHELL 45 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 9 SHELL 81 TYPE S HAS NORMALIZATION 4.20152657
*** WARNING! ATOM 13 SHELL 105 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 13 SHELL 106 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 13 SHELL 109 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 17 SHELL 145 TYPE S HAS NORMALIZATION 1.02290806
*** WARNING! ATOM 17 SHELL 146 TYPE S HAS NORMALIZATION 1.72849552
*** WARNING! ATOM 17 SHELL 149 TYPE P HAS NORMALIZATION 2.71351140
*** WARNING! ATOM 19 SHELL 173 TYPE S HAS NORMALIZATION 4.20152657
*** WARNING! ATOM 23 SHELL 197 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 23 SHELL 198 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 23 SHELL 201 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 27 SHELL 237 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 27 SHELL 238 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 27 SHELL 241 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 31 SHELL 277 TYPE S HAS NORMALIZATION 4.20152657
*** WARNING! ATOM 35 SHELL 301 TYPE S HAS NORMALIZATION 1.02290806
*** WARNING! ATOM 35 SHELL 302 TYPE S HAS NORMALIZATION 1.72849552
*** WARNING! ATOM 35 SHELL 305 TYPE P HAS NORMALIZATION 2.71351140
*** WARNING! ATOM 37 SHELL 329 TYPE S HAS NORMALIZATION 4.20152657
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.2650951596 8.0114278788 0.0000000000
C 6.0 1.2650951596 8.0114278788 0.0000000000
C 6.0 -1.2650951596 -8.0114278788 0.0000000000
C 6.0 1.2650951596 -8.0114278788 0.0000000000
C 6.0 -2.0273023864 5.3641205650 0.0000000000
C 6.0 2.0273023864 5.3641205650 0.0000000000
C 6.0 -2.0273023864 -5.3641205650 0.0000000000
C 6.0 2.0273023864 -5.3641205650 0.0000000000
H 1.0 -2.5276373155 9.5963909684 0.0000000000
H 1.0 2.5276373155 9.5963909684 0.0000000000
H 1.0 -2.5276373155 -9.5963909684 0.0000000000
H 1.0 2.5276373155 -9.5963909684 0.0000000000
C 6.0 -4.5362409942 4.5810273429 0.0000000000
C 6.0 4.5362409942 4.5810273429 0.0000000000
C 6.0 -4.5362409942 -4.5810273429 0.0000000000
C 6.0 4.5362409942 -4.5810273429 0.0000000000
N 7.0 0.0000000000 3.8445608777 0.0000000000
N 7.0 0.0000000000 -3.8445608777 0.0000000000
H 1.0 5.9618818211 6.0273033011 0.0000000000
H 1.0 -5.9618818211 6.0273033011 0.0000000000
H 1.0 5.9618818211 -6.0273033011 0.0000000000
H 1.0 -5.9618818211 -6.0273033011 0.0000000000
C 6.0 7.9733145649 1.2812875874 0.0000000000
C 6.0 -7.9733145649 1.2812875874 0.0000000000
C 6.0 7.9733145649 -1.2812875874 0.0000000000
C 6.0 -7.9733145649 -1.2812875874 0.0000000000
C 6.0 5.4033911658 2.1148375729 0.0000000000
C 6.0 -5.4033911658 2.1148375729 0.0000000000
C 6.0 5.4033911658 -2.1148375729 0.0000000000
C 6.0 -5.4033911658 -2.1148375729 0.0000000000
H 1.0 9.5777062736 2.5161519916 0.0000000000
H 1.0 -9.5777062736 2.5161519916 0.0000000000
H 1.0 9.5777062736 -2.5161519916 0.0000000000
H 1.0 -9.5777062736 -2.5161519916 0.0000000000
N 7.0 3.9550859934 0.0000000000 0.0000000000
N 7.0 -3.9550859934 0.0000000000 0.0000000000
H 1.0 -2.0717932770 0.0000000000 0.0000000000
H 1.0 2.0717932770 0.0000000000 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 1.3389192 * 8.4789307 8.5839950
2 C 1.3389192 * 0.0000000 8.5839950 8.4789307
3 C 8.4789307 8.5839950 0.0000000 1.3389192 *
4 C 8.5839950 8.4789307 1.3389192 * 0.0000000
5 C 1.4578037 * 2.2356168 * 7.0895189 7.2893120
6 C 2.2356168 * 1.4578037 * 7.2893120 7.0895189
7 C 7.0895189 7.2893120 1.4578037 * 2.2356168 *
8 C 7.2893120 7.0895189 2.2356168 * 1.4578037 *
9 H 1.0723018 * 2.1752293 * 9.3415793 9.5313638
10 H 2.1752293 * 1.0723018 * 9.5313638 9.3415793
11 H 9.3415793 9.5313638 1.0723018 * 2.1752293 *
12 H 9.5313638 9.3415793 2.1752293 * 1.0723018 *
13 C 2.5083249 * 3.5664799 6.8848039 7.3367984
14 C 3.5664799 2.5083249 * 7.3367984 6.8848039
15 C 6.8848039 7.3367984 2.5083249 * 3.5664799
16 C 7.3367984 6.8848039 3.5664799 2.5083249 *
17 N 2.3043981 * 2.3043981 * 6.3095358 6.3095358
18 N 6.3095358 6.3095358 2.3043981 * 2.3043981 *
19 H 3.9658630 2.6981064 * 8.3555591 7.8337141
20 H 2.6981064 * 3.9658630 7.8337141 8.3555591
21 H 8.3555591 7.8337141 3.9658630 2.6981064 *
22 H 7.8337141 8.3555591 2.6981064 * 3.9658630
23 C 6.0484520 5.0284369 6.9340955 6.0649062
24 C 5.0284369 6.0484520 6.0649062 6.9340955
25 C 6.9340955 6.0649062 6.0484520 5.0284369
26 C 6.0649062 6.9340955 5.0284369 6.0484520
27 C 4.7105243 3.8121068 6.4161506 5.7887915
28 C 3.8121068 4.7105243 5.7887915 6.4161506
29 C 6.4161506 5.7887915 4.7105243 3.8121068
30 C 5.7887915 6.4161506 3.8121068 4.7105243
31 H 6.4325930 5.2731540 7.9973422 7.0982662
32 H 5.2731540 6.4325930 7.0982662 7.9973422
33 H 7.9973422 7.0982662 6.4325930 5.2731540
34 H 7.0982662 7.9973422 5.2731540 6.4325930
35 N 5.0600323 4.4720652 5.0600323 4.4720652
36 N 4.4720652 5.0600323 4.4720652 5.0600323
37 H 4.2609035 4.5925086 4.2609035 4.5925086
38 H 4.5925086 4.2609035 4.5925086 4.2609035
C C C C
1 C 1.4578037 * 2.2356168 * 7.0895189 7.2893120
2 C 2.2356168 * 1.4578037 * 7.2893120 7.0895189
3 C 7.0895189 7.2893120 1.4578037 * 2.2356168 *
4 C 7.2893120 7.0895189 2.2356168 * 1.4578037 *
5 C 0.0000000 2.1456046 * 5.6771411 6.0690650
6 C 2.1456046 * 0.0000000 6.0690650 5.6771411
7 C 5.6771411 6.0690650 0.0000000 2.1456046 *
8 C 6.0690650 5.6771411 2.1456046 * 0.0000000
9 H 2.2552171 * 3.2902567 7.9211885 8.2755672
10 H 3.2902567 2.2552171 * 8.2755672 7.9211885
11 H 7.9211885 8.2755672 2.2552171 * 3.2902567
12 H 8.2755672 7.9211885 3.2902567 2.2552171 *
13 C 1.3908413 * 3.4979111 5.4276341 6.3055654
14 C 3.4979111 1.3908413 * 6.3055654 5.4276341
15 C 5.4276341 6.3055654 1.3908413 * 3.4979111
16 C 6.3055654 5.4276341 3.4979111 1.3908413 *
17 N 1.3407117 * 1.3407117 * 4.9897169 4.9897169
18 N 4.9897169 4.9897169 1.3407117 * 1.3407117 *
19 H 4.2422353 2.1114588 * 7.3628240 6.3775289
20 H 2.1114588 * 4.2422353 6.3775289 7.3628240
21 H 7.3628240 6.3775289 4.2422353 2.1114588 *
22 H 6.3775289 7.3628240 2.1114588 * 4.2422353
23 C 5.7161398 3.8168534 6.3539577 4.7187810
24 C 3.8168534 5.7161398 4.7187810 6.3539577
25 C 6.3539577 4.7187810 5.7161398 3.8168534
26 C 4.7187810 6.3539577 3.8168534 5.7161398
27 C 4.2916584 2.4795676 * 5.5789946 4.3422465
28 C 2.4795676 * 4.2916584 4.3422465 5.5789946
29 C 5.5789946 4.3422465 4.2916584 2.4795676 *
30 C 4.3422465 5.5789946 2.4795676 * 4.2916584
31 H 6.3233283 4.2702841 7.4231124 5.7752441
32 H 4.2702841 6.3233283 5.7752441 7.4231124
33 H 7.4231124 5.7752441 6.3233283 4.2702841
34 H 5.7752441 7.4231124 4.2702841 6.3233283
35 N 4.2519897 3.0163168 4.2519897 3.0163168
36 N 3.0163168 4.2519897 3.0163168 4.2519897
37 H 2.8386682 * 3.5724903 2.8386682 * 3.5724903
38 H 3.5724903 2.8386682 * 3.5724903 2.8386682 *
H H H H
1 C 1.0723018 * 2.1752293 * 9.3415793 9.5313638
2 C 2.1752293 * 1.0723018 * 9.5313638 9.3415793
3 C 9.3415793 9.5313638 1.0723018 * 2.1752293 *
4 C 9.5313638 9.3415793 2.1752293 * 1.0723018 *
5 C 2.2552171 * 3.2902567 7.9211885 8.2755672
6 C 3.2902567 2.2552171 * 8.2755672 7.9211885
7 C 7.9211885 8.2755672 2.2552171 * 3.2902567
8 C 8.2755672 7.9211885 3.2902567 2.2552171 *
9 H 0.0000000 2.6751363 * 10.1563836 10.5027844
10 H 2.6751363 * 0.0000000 10.5027844 10.1563836
11 H 10.1563836 10.5027844 0.0000000 2.6751363 *
12 H 10.5027844 10.1563836 2.6751363 * 0.0000000
13 C 2.8589464 * 4.5844054 7.5772875 8.3820334
14 C 4.5844054 2.8589464 * 8.3820334 7.5772875
15 C 7.5772875 8.3820334 2.8589464 * 4.5844054
16 C 8.3820334 7.5772875 4.5844054 2.8589464 *
17 N 3.3246695 3.3246695 7.2373214 7.2373214
18 N 7.2373214 7.2373214 3.3246695 3.3246695
19 H 4.8733266 2.6210263 * 9.4094167 8.4650806
20 H 2.6210263 * 4.8733266 8.4650806 9.4094167
21 H 9.4094167 8.4650806 4.8733266 2.6210263 *
22 H 8.4650806 9.4094167 2.6210263 * 4.8733266
23 C 7.0880312 5.2598287 8.0008009 6.4372687
24 C 5.2598287 7.0880312 6.4372687 8.0008009
25 C 8.0008009 6.4372687 7.0880312 5.2598287
26 C 6.4372687 8.0008009 5.2598287 7.0880312
27 C 5.7696061 4.2414671 7.4847083 6.3814220
28 C 4.2414671 5.7696061 6.3814220 7.4847083
29 C 7.4847083 6.3814220 5.7696061 4.2414671
30 C 6.3814220 7.4847083 4.2414671 5.7696061
31 H 7.4211167 5.2873588 9.0619660 7.4163615
32 H 5.2873588 7.4211167 7.4163615 9.0619660
33 H 9.0619660 7.4163615 7.4211167 5.2873588
34 H 7.4163615 9.0619660 5.2873588 7.4211167
35 N 6.1283300 5.1340647 6.1283300 5.1340647
36 N 5.1340647 6.1283300 5.1340647 6.1283300
37 H 5.0839178 5.6313381 5.0839178 5.6313381
38 H 5.6313381 5.0839178 5.6313381 5.0839178
C C C C
1 C 2.5083249 * 3.5664799 6.8848039 7.3367984
2 C 3.5664799 2.5083249 * 7.3367984 6.8848039
3 C 6.8848039 7.3367984 2.5083249 * 3.5664799
4 C 7.3367984 6.8848039 3.5664799 2.5083249 *
5 C 1.3908413 * 3.4979111 5.4276341 6.3055654
6 C 3.4979111 1.3908413 * 6.3055654 5.4276341
7 C 5.4276341 6.3055654 1.3908413 * 3.4979111
8 C 6.3055654 5.4276341 3.4979111 1.3908413 *
9 H 2.8589464 * 4.5844054 7.5772875 8.3820334
10 H 4.5844054 2.8589464 * 8.3820334 7.5772875
11 H 7.5772875 8.3820334 2.8589464 * 4.5844054
12 H 8.3820334 7.5772875 4.5844054 2.8589464 *
13 C 0.0000000 4.8009511 4.8483509 6.8231692
14 C 4.8009511 0.0000000 6.8231692 4.8483509
15 C 4.8483509 6.8231692 0.0000000 4.8009511
16 C 6.8231692 4.8483509 4.8009511 0.0000000
17 N 2.4319057 * 2.4319057 * 5.0637595 5.0637595
18 N 5.0637595 5.0637595 2.4319057 * 2.4319057 *
19 H 5.6078383 1.0746554 * 7.8978222 5.6641530
20 H 1.0746554 * 5.6078383 5.6641530 7.8978222
21 H 7.8978222 5.6641530 5.6078383 1.0746554 *
22 H 5.6641530 7.8978222 1.0746554 * 5.6078383
23 C 6.8461971 2.5213370 * 7.3106123 3.5960781
24 C 2.5213370 * 6.8461971 3.5960781 7.3106123
25 C 7.3106123 3.5960781 6.8461971 2.5213370 *
26 C 3.5960781 7.3106123 2.5213370 * 6.8461971
27 C 5.4193119 1.3833751 * 6.3419833 3.5728893
28 C 1.3833751 * 5.4193119 3.5728893 6.3419833
29 C 6.3419833 3.5728893 5.4193119 1.3833751 *
30 C 3.5728893 6.3419833 1.3833751 * 5.4193119
31 H 7.5482867 2.8829275 * 8.3598862 4.6067707
32 H 2.8829275 * 7.5482867 4.6067707 8.3598862
33 H 8.3598862 4.6067707 7.5482867 2.8829275 *
34 H 4.6067707 8.3598862 2.8829275 * 7.5482867
35 N 5.1056266 2.4436047 * 5.1056266 2.4436047 *
36 N 2.4436047 * 5.1056266 2.4436047 * 5.1056266
37 H 2.7527043 * 4.2549250 2.7527043 * 4.2549250
38 H 4.2549250 2.7527043 * 4.2549250 2.7527043 *
N N H H
1 C 2.3043981 * 6.3095358 3.9658630 2.6981064 *
2 C 2.3043981 * 6.3095358 2.6981064 * 3.9658630
3 C 6.3095358 2.3043981 * 8.3555591 7.8337141
4 C 6.3095358 2.3043981 * 7.8337141 8.3555591
5 C 1.3407117 * 4.9897169 4.2422353 2.1114588 *
6 C 1.3407117 * 4.9897169 2.1114588 * 4.2422353
7 C 4.9897169 1.3407117 * 7.3628240 6.3775289
8 C 4.9897169 1.3407117 * 6.3775289 7.3628240
9 H 3.3246695 7.2373214 4.8733266 2.6210263 *
10 H 3.3246695 7.2373214 2.6210263 * 4.8733266
11 H 7.2373214 3.3246695 9.4094167 8.4650806
12 H 7.2373214 3.3246695 8.4650806 9.4094167
13 C 2.4319057 * 5.0637595 5.6078383 1.0746554 *
14 C 2.4319057 * 5.0637595 1.0746554 * 5.6078383
15 C 5.0637595 2.4319057 * 7.8978222 5.6641530
16 C 5.0637595 2.4319057 * 5.6641530 7.8978222
17 N 0.0000000 4.0689083 3.3596879 3.3596879
18 N 4.0689083 0.0000000 6.1027178 6.1027178
19 H 3.3596879 6.1027178 0.0000000 6.3097844
20 H 3.3596879 6.1027178 6.3097844 0.0000000
21 H 6.1027178 3.3596879 6.3790236 8.9724758
22 H 6.1027178 3.3596879 8.9724758 6.3790236
23 C 4.4319697 5.0159770 2.7277292 * 7.7901355
24 C 4.4319697 5.0159770 7.7901355 2.7277292 *
25 C 5.0159770 4.4319697 4.0113368 8.3268558
26 C 5.0159770 4.4319697 8.3268558 4.0113368
27 C 3.0022860 4.2568705 2.0913752 * 6.3606317
28 C 3.0022860 4.2568705 6.3606317 2.0913752 *
29 C 4.2568705 3.0022860 4.3187598 7.3983425
30 C 4.2568705 3.0022860 7.3983425 4.3187598
31 H 5.1168219 6.0841837 2.6670938 * 8.4304925
32 H 5.1168219 6.0841837 8.4304925 2.6670938 *
33 H 6.0841837 5.1168219 4.9092368 9.3840514
34 H 6.0841837 5.1168219 9.3840514 4.9092368
35 N 2.9188025 * 2.9188025 * 3.3616551 6.1410703
36 N 2.9188025 * 2.9188025 * 6.1410703 3.3616551
37 H 2.3110556 * 2.3110556 * 5.3146976 3.7961294
38 H 2.3110556 * 2.3110556 * 3.7961294 5.3146976
H H C C
1 C 8.3555591 7.8337141 6.0484520 5.0284369
2 C 7.8337141 8.3555591 5.0284369 6.0484520
3 C 3.9658630 2.6981064 * 6.9340955 6.0649062
4 C 2.6981064 * 3.9658630 6.0649062 6.9340955
5 C 7.3628240 6.3775289 5.7161398 3.8168534
6 C 6.3775289 7.3628240 3.8168534 5.7161398
7 C 4.2422353 2.1114588 * 6.3539577 4.7187810
8 C 2.1114588 * 4.2422353 4.7187810 6.3539577
9 H 9.4094167 8.4650806 7.0880312 5.2598287
10 H 8.4650806 9.4094167 5.2598287 7.0880312
11 H 4.8733266 2.6210263 * 8.0008009 6.4372687
12 H 2.6210263 * 4.8733266 6.4372687 8.0008009
13 C 7.8978222 5.6641530 6.8461971 2.5213370 *
14 C 5.6641530 7.8978222 2.5213370 * 6.8461971
15 C 5.6078383 1.0746554 * 7.3106123 3.5960781
16 C 1.0746554 * 5.6078383 3.5960781 7.3106123
17 N 6.1027178 6.1027178 4.4319697 4.4319697
18 N 3.3596879 3.3596879 5.0159770 5.0159770
19 H 6.3790236 8.9724758 2.7277292 * 7.7901355
20 H 8.9724758 6.3790236 7.7901355 2.7277292 *
21 H 0.0000000 6.3097844 4.0113368 8.3268558
22 H 6.3097844 0.0000000 8.3268558 4.0113368
23 C 4.0113368 8.3268558 0.0000000 8.4385933
24 C 8.3268558 4.0113368 8.4385933 0.0000000
25 C 2.7277292 * 7.7901355 1.3560565 * 8.5468560
26 C 7.7901355 2.7277292 * 8.5468560 1.3560565 *
27 C 4.3187598 7.3983425 1.4296908 * 7.0923781
28 C 7.3983425 4.3187598 7.0923781 1.4296908 *
29 C 2.0913752 * 6.3606317 2.2537095 * 7.3032197
30 C 6.3606317 2.0913752 * 7.3032197 2.2537095 *
31 H 4.9092368 9.3840514 1.0713667 * 9.3105609
32 H 9.3840514 4.9092368 9.3105609 1.0713667 *
33 H 2.6670938 * 8.4304925 2.1815084 * 9.5025100
34 H 8.4304925 2.6670938 * 9.5025100 2.1815084 *
35 N 3.3616551 6.1410703 2.2318397 * 6.3485489
36 N 6.1410703 3.3616551 6.3485489 2.2318397 *
37 H 5.3146976 3.7961294 5.3587105 3.1957071
38 H 3.7961294 5.3146976 3.1957071 5.3587105
C C C C
1 C 6.9340955 6.0649062 4.7105243 3.8121068
2 C 6.0649062 6.9340955 3.8121068 4.7105243
3 C 6.0484520 5.0284369 6.4161506 5.7887915
4 C 5.0284369 6.0484520 5.7887915 6.4161506
5 C 6.3539577 4.7187810 4.2916584 2.4795676 *
6 C 4.7187810 6.3539577 2.4795676 * 4.2916584
7 C 5.7161398 3.8168534 5.5789946 4.3422465
8 C 3.8168534 5.7161398 4.3422465 5.5789946
9 H 8.0008009 6.4372687 5.7696061 4.2414671
10 H 6.4372687 8.0008009 4.2414671 5.7696061
11 H 7.0880312 5.2598287 7.4847083 6.3814220
12 H 5.2598287 7.0880312 6.3814220 7.4847083
13 C 7.3106123 3.5960781 5.4193119 1.3833751 *
14 C 3.5960781 7.3106123 1.3833751 * 5.4193119
15 C 6.8461971 2.5213370 * 6.3419833 3.5728893
16 C 2.5213370 * 6.8461971 3.5728893 6.3419833
17 N 5.0159770 5.0159770 3.0022860 3.0022860
18 N 4.4319697 4.4319697 4.2568705 4.2568705
19 H 4.0113368 8.3268558 2.0913752 * 6.3606317
20 H 8.3268558 4.0113368 6.3606317 2.0913752 *
21 H 2.7277292 * 7.7901355 4.3187598 7.3983425
22 H 7.7901355 2.7277292 * 7.3983425 4.3187598
23 C 1.3560565 * 8.5468560 1.4296908 * 7.0923781
24 C 8.5468560 1.3560565 * 7.0923781 1.4296908 *
25 C 0.0000000 8.4385933 2.2537095 * 7.3032197
26 C 8.4385933 0.0000000 7.3032197 2.2537095 *
27 C 2.2537095 * 7.3032197 0.0000000 5.7187033
28 C 7.3032197 2.2537095 * 5.7187033 0.0000000
29 C 1.4296908 * 7.0923781 2.2382479 * 6.1411173
30 C 7.0923781 1.4296908 * 6.1411173 2.2382479 *
31 H 2.1815084 * 9.5025100 2.2191375 * 7.9304999
32 H 9.5025100 2.1815084 * 7.9304999 2.2191375 *
33 H 1.0713667 * 9.3105609 3.2992396 8.2977852
34 H 9.3105609 1.0713667 * 8.2977852 3.2992396
35 N 2.2318397 * 6.3485489 1.3564007 * 5.0771691
36 N 6.3485489 2.2318397 * 5.0771691 1.3564007 *
37 H 5.3587105 3.1957071 4.1109587 2.0882116 *
38 H 3.1957071 5.3587105 2.0882116 * 4.1109587
C C H H
1 C 6.4161506 5.7887915 6.4325930 5.2731540
2 C 5.7887915 6.4161506 5.2731540 6.4325930
3 C 4.7105243 3.8121068 7.9973422 7.0982662
4 C 3.8121068 4.7105243 7.0982662 7.9973422
5 C 5.5789946 4.3422465 6.3233283 4.2702841
6 C 4.3422465 5.5789946 4.2702841 6.3233283
7 C 4.2916584 2.4795676 * 7.4231124 5.7752441
8 C 2.4795676 * 4.2916584 5.7752441 7.4231124
9 H 7.4847083 6.3814220 7.4211167 5.2873588
10 H 6.3814220 7.4847083 5.2873588 7.4211167
11 H 5.7696061 4.2414671 9.0619660 7.4163615
12 H 4.2414671 5.7696061 7.4163615 9.0619660
13 C 6.3419833 3.5728893 7.5482867 2.8829275 *
14 C 3.5728893 6.3419833 2.8829275 * 7.5482867
15 C 5.4193119 1.3833751 * 8.3598862 4.6067707
16 C 1.3833751 * 5.4193119 4.6067707 8.3598862
17 N 4.2568705 4.2568705 5.1168219 5.1168219
18 N 3.0022860 3.0022860 6.0841837 6.0841837
19 H 4.3187598 7.3983425 2.6670938 * 8.4304925
20 H 7.3983425 4.3187598 8.4304925 2.6670938 *
21 H 2.0913752 * 6.3606317 4.9092368 9.3840514
22 H 6.3606317 2.0913752 * 9.3840514 4.9092368
23 C 2.2537095 * 7.3032197 1.0713667 * 9.3105609
24 C 7.3032197 2.2537095 * 9.3105609 1.0713667 *
25 C 1.4296908 * 7.0923781 2.1815084 * 9.5025100
26 C 7.0923781 1.4296908 * 9.5025100 2.1815084 *
27 C 2.2382479 * 6.1411173 2.2191375 * 7.9304999
28 C 6.1411173 2.2382479 * 7.9304999 2.2191375 *
29 C 0.0000000 5.7187033 3.2992396 8.2977852
30 C 5.7187033 0.0000000 8.2977852 3.2992396
31 H 3.2992396 8.2977852 0.0000000 10.1366085
32 H 8.2977852 3.2992396 10.1366085 0.0000000
33 H 2.2191375 * 7.9304999 2.6629808 * 10.4805677
34 H 7.9304999 2.2191375 * 10.4805677 2.6629808 *
35 N 1.3564007 * 5.0771691 3.2597009 7.2839761
36 N 5.0771691 1.3564007 * 7.2839761 3.2597009
37 H 4.1109587 2.0882116 * 6.3068041 4.1891909
38 H 2.0882116 * 4.1109587 4.1891909 6.3068041
H H N N
1 C 7.9973422 7.0982662 5.0600323 4.4720652
2 C 7.0982662 7.9973422 4.4720652 5.0600323
3 C 6.4325930 5.2731540 5.0600323 4.4720652
4 C 5.2731540 6.4325930 4.4720652 5.0600323
5 C 7.4231124 5.7752441 4.2519897 3.0163168
6 C 5.7752441 7.4231124 3.0163168 4.2519897
7 C 6.3233283 4.2702841 4.2519897 3.0163168
8 C 4.2702841 6.3233283 3.0163168 4.2519897
9 H 9.0619660 7.4163615 6.1283300 5.1340647
10 H 7.4163615 9.0619660 5.1340647 6.1283300
11 H 7.4211167 5.2873588 6.1283300 5.1340647
12 H 5.2873588 7.4211167 5.1340647 6.1283300
13 C 8.3598862 4.6067707 5.1056266 2.4436047 *
14 C 4.6067707 8.3598862 2.4436047 * 5.1056266
15 C 7.5482867 2.8829275 * 5.1056266 2.4436047 *
16 C 2.8829275 * 7.5482867 2.4436047 * 5.1056266
17 N 6.0841837 6.0841837 2.9188025 * 2.9188025 *
18 N 5.1168219 5.1168219 2.9188025 * 2.9188025 *
19 H 4.9092368 9.3840514 3.3616551 6.1410703
20 H 9.3840514 4.9092368 6.1410703 3.3616551
21 H 2.6670938 * 8.4304925 3.3616551 6.1410703
22 H 8.4304925 2.6670938 * 6.1410703 3.3616551
23 C 2.1815084 * 9.5025100 2.2318397 * 6.3485489
24 C 9.5025100 2.1815084 * 6.3485489 2.2318397 *
25 C 1.0713667 * 9.3105609 2.2318397 * 6.3485489
26 C 9.3105609 1.0713667 * 6.3485489 2.2318397 *
27 C 3.2992396 8.2977852 1.3564007 * 5.0771691
28 C 8.2977852 3.2992396 5.0771691 1.3564007 *
29 C 2.2191375 * 7.9304999 1.3564007 * 5.0771691
30 C 7.9304999 2.2191375 * 5.0771691 1.3564007 *
31 H 2.6629808 * 10.4805677 3.2597009 7.2839761
32 H 10.4805677 2.6629808 * 7.2839761 3.2597009
33 H 0.0000000 10.1366085 3.2597009 7.2839761
34 H 10.1366085 0.0000000 7.2839761 3.2597009
35 N 3.2597009 7.2839761 0.0000000 4.1858831
36 N 7.2839761 3.2597009 4.1858831 0.0000000
37 H 6.3068041 4.1891909 3.1892874 0.9965957 *
38 H 4.1891909 6.3068041 0.9965957 * 3.1892874
H H
1 C 4.2609035 4.5925086
2 C 4.5925086 4.2609035
3 C 4.2609035 4.5925086
4 C 4.5925086 4.2609035
5 C 2.8386682 * 3.5724903
6 C 3.5724903 2.8386682 *
7 C 2.8386682 * 3.5724903
8 C 3.5724903 2.8386682 *
9 H 5.0839178 5.6313381
10 H 5.6313381 5.0839178
11 H 5.0839178 5.6313381
12 H 5.6313381 5.0839178
13 C 2.7527043 * 4.2549250
14 C 4.2549250 2.7527043 *
15 C 2.7527043 * 4.2549250
16 C 4.2549250 2.7527043 *
17 N 2.3110556 * 2.3110556 *
18 N 2.3110556 * 2.3110556 *
19 H 5.3146976 3.7961294
20 H 3.7961294 5.3146976
21 H 5.3146976 3.7961294
22 H 3.7961294 5.3146976
23 C 5.3587105 3.1957071
24 C 3.1957071 5.3587105
25 C 5.3587105 3.1957071
26 C 3.1957071 5.3587105
27 C 4.1109587 2.0882116 *
28 C 2.0882116 * 4.1109587
29 C 4.1109587 2.0882116 *
30 C 2.0882116 * 4.1109587
31 H 6.3068041 4.1891909
32 H 4.1891909 6.3068041
33 H 6.3068041 4.1891909
34 H 4.1891909 6.3068041
35 N 3.1892874 0.9965957 *
36 N 0.9965957 * 3.1892874
37 H 0.0000000 2.1926917 *
38 H 2.1926917 * 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
C
31 S 1 8236.000000 0.334227 ( 0.000531)
31 S 2 1235.000000 0.623075 ( 0.004108)
31 S 3 280.800000 1.053106 ( 0.021087)
31 S 4 79.270000 1.583163 ( 0.081853)
31 S 5 25.590000 1.945099 ( 0.234817)
31 S 6 8.997000 1.642947 ( 0.434401)
31 S 7 3.319000 0.619659 ( 0.346129)
31 S 8 0.364300 -0.003067 ( -0.008983)
32 S 9 8236.000000 -0.121010 ( -0.000113)
32 S 10 1235.000000 -0.226569 ( -0.000878)
32 S 11 280.800000 -0.385753 ( -0.004540)
32 S 12 79.270000 -0.596702 ( -0.018133)
32 S 13 25.590000 -0.785835 ( -0.055760)
32 S 14 8.997000 -0.816533 ( -0.126895)
32 S 15 3.319000 -0.518870 ( -0.170352)
32 S 16 0.364300 0.347735 ( 0.598684)
33 S 17 0.905900 0.661790 ( 1.000000)
34 S 18 0.128500 0.152963 ( 1.000000)
35 P 19 18.710000 2.186852 ( 0.014031)
35 P 20 4.133000 2.050312 ( 0.086866)
35 P 21 1.200000 1.459945 ( 0.290216)
36 P 22 0.382700 0.429055 ( 1.000000)
37 P 23 0.120900 0.101619 ( 1.000000)
38 D 24 1.097000 1.935401 ( 1.000000)
39 D 25 0.318000 0.221644 ( 1.000000)
40 F 26 0.761000 0.796288 ( 1.000000)
C
71 S 27 8236.000000 0.334227 ( 0.000531)
71 S 28 1235.000000 0.623075 ( 0.004108)
71 S 29 280.800000 1.053106 ( 0.021087)
71 S 30 79.270000 1.583163 ( 0.081853)
71 S 31 25.590000 1.945099 ( 0.234817)
71 S 32 8.997000 1.642947 ( 0.434401)
71 S 33 3.319000 0.619659 ( 0.346129)
71 S 34 0.364300 -0.003067 ( -0.008983)
72 S 35 8236.000000 -0.121010 ( -0.000113)
72 S 36 1235.000000 -0.226569 ( -0.000878)
72 S 37 280.800000 -0.385753 ( -0.004540)
72 S 38 79.270000 -0.596702 ( -0.018133)
72 S 39 25.590000 -0.785835 ( -0.055760)
72 S 40 8.997000 -0.816533 ( -0.126895)
72 S 41 3.319000 -0.518870 ( -0.170352)
72 S 42 0.364300 0.347735 ( 0.598684)
73 S 43 0.905900 0.661790 ( 1.000000)
74 S 44 0.128500 0.152963 ( 1.000000)
75 P 45 18.710000 2.186852 ( 0.014031)
75 P 46 4.133000 2.050312 ( 0.086866)
75 P 47 1.200000 1.459945 ( 0.290216)
76 P 48 0.382700 0.429055 ( 1.000000)
77 P 49 0.120900 0.101619 ( 1.000000)
78 D 50 1.097000 1.935401 ( 1.000000)
79 D 51 0.318000 0.221644 ( 1.000000)
80 F 52 0.761000 0.796288 ( 1.000000)
H
99 S 53 33.870000 0.255108 ( 0.006068)
99 S 54 5.095000 0.460098 ( 0.045308)
99 S 55 1.159000 0.678414 ( 0.202822)
100 S 56 0.325800 0.307343 ( 1.000000)
101 S 57 0.102700 0.129297 ( 1.000000)
102 P 58 1.407000 2.184277 ( 1.000000)
103 P 59 0.388000 0.436495 ( 1.000000)
104 D 60 1.057000 1.813597 ( 1.000000)
C
135 S 61 8236.000000 0.334227 ( 0.000531)
135 S 62 1235.000000 0.623075 ( 0.004108)
135 S 63 280.800000 1.053106 ( 0.021087)
135 S 64 79.270000 1.583163 ( 0.081853)
135 S 65 25.590000 1.945099 ( 0.234817)
135 S 66 8.997000 1.642947 ( 0.434401)
135 S 67 3.319000 0.619659 ( 0.346129)
135 S 68 0.364300 -0.003067 ( -0.008983)
136 S 69 8236.000000 -0.121010 ( -0.000113)
136 S 70 1235.000000 -0.226569 ( -0.000878)
136 S 71 280.800000 -0.385753 ( -0.004540)
136 S 72 79.270000 -0.596702 ( -0.018133)
136 S 73 25.590000 -0.785835 ( -0.055760)
136 S 74 8.997000 -0.816533 ( -0.126895)
136 S 75 3.319000 -0.518870 ( -0.170352)
136 S 76 0.364300 0.347735 ( 0.598684)
137 S 77 0.905900 0.661790 ( 1.000000)
138 S 78 0.128500 0.152963 ( 1.000000)
139 P 79 18.710000 2.186852 ( 0.014031)
139 P 80 4.133000 2.050312 ( 0.086866)
139 P 81 1.200000 1.459945 ( 0.290216)
140 P 82 0.382700 0.429055 ( 1.000000)
141 P 83 0.120900 0.101619 ( 1.000000)
142 D 84 1.097000 1.935401 ( 1.000000)
143 D 85 0.318000 0.221644 ( 1.000000)
144 F 86 0.761000 0.796288 ( 1.000000)
N
159 S 87 11420.000000 0.421209 ( 0.000523)
159 S 88 1712.000000 0.784862 ( 0.004045)
159 S 89 389.300000 1.327398 ( 0.020775)
159 S 90 110.000000 1.998987 ( 0.080727)
159 S 91 35.570000 2.474876 ( 0.233074)
159 S 92 12.540000 2.106008 ( 0.433501)
159 S 93 4.644000 0.801375 ( 0.347472)
159 S 94 0.511800 -0.003753 ( -0.008508)
160 S 95 11420.000000 -0.156504 ( -0.000115)
160 S 96 1712.000000 -0.293447 ( -0.000895)
160 S 97 389.300000 -0.499240 ( -0.004624)
160 S 98 110.000000 -0.775267 ( -0.018528)
160 S 99 35.570000 -1.028825 ( -0.057339)
160 S 100 12.540000 -1.084240 ( -0.132076)
160 S 101 4.644000 -0.672298 ( -0.172510)
160 S 102 0.511800 0.447213 ( 0.599944)
161 S 103 1.293000 0.864190 ( 1.000000)
162 S 104 0.178700 0.195886 ( 1.000000)
163 P 105 26.630000 3.432542 ( 0.014670)
163 P 106 5.948000 3.296915 ( 0.091764)
163 P 107 1.742000 2.312025 ( 0.298683)
164 P 108 0.555000 0.682820 ( 1.000000)
165 P 109 0.172500 0.158462 ( 1.000000)
166 D 110 1.654000 3.970513 ( 1.000000)
167 D 111 0.469000 0.437484 ( 1.000000)
168 F 112 1.093000 1.798249 ( 1.000000)
169 S 113 0.057600 0.083797 ( 1.000000)
170 P 114 0.049100 0.032945 ( 1.000000)
171 D 115 0.151000 0.060203 ( 1.000000)
172 F 116 0.364000 0.151507 ( 1.000000)
H
191 S 117 33.870000 0.255108 ( 0.006068)
191 S 118 5.095000 0.460098 ( 0.045308)
191 S 119 1.159000 0.678414 ( 0.202822)
192 S 120 0.325800 0.307343 ( 1.000000)
193 S 121 0.102700 0.129297 ( 1.000000)
194 P 122 1.407000 2.184277 ( 1.000000)
195 P 123 0.388000 0.436495 ( 1.000000)
196 D 124 1.057000 1.813597 ( 1.000000)
C
227 S 125 8236.000000 0.334227 ( 0.000531)
227 S 126 1235.000000 0.623075 ( 0.004108)
227 S 127 280.800000 1.053106 ( 0.021087)
227 S 128 79.270000 1.583163 ( 0.081853)
227 S 129 25.590000 1.945099 ( 0.234817)
227 S 130 8.997000 1.642947 ( 0.434401)
227 S 131 3.319000 0.619659 ( 0.346129)
227 S 132 0.364300 -0.003067 ( -0.008983)
228 S 133 8236.000000 -0.121010 ( -0.000113)
228 S 134 1235.000000 -0.226569 ( -0.000878)
228 S 135 280.800000 -0.385753 ( -0.004540)
228 S 136 79.270000 -0.596702 ( -0.018133)
228 S 137 25.590000 -0.785835 ( -0.055760)
228 S 138 8.997000 -0.816533 ( -0.126895)
228 S 139 3.319000 -0.518870 ( -0.170352)
228 S 140 0.364300 0.347735 ( 0.598684)
229 S 141 0.905900 0.661790 ( 1.000000)
230 S 142 0.128500 0.152963 ( 1.000000)
231 P 143 18.710000 2.186852 ( 0.014031)
231 P 144 4.133000 2.050312 ( 0.086866)
231 P 145 1.200000 1.459945 ( 0.290216)
232 P 146 0.382700 0.429055 ( 1.000000)
233 P 147 0.120900 0.101619 ( 1.000000)
234 D 148 1.097000 1.935401 ( 1.000000)
235 D 149 0.318000 0.221644 ( 1.000000)
236 F 150 0.761000 0.796288 ( 1.000000)
C
267 S 151 8236.000000 0.334227 ( 0.000531)
267 S 152 1235.000000 0.623075 ( 0.004108)
267 S 153 280.800000 1.053106 ( 0.021087)
267 S 154 79.270000 1.583163 ( 0.081853)
267 S 155 25.590000 1.945099 ( 0.234817)
267 S 156 8.997000 1.642947 ( 0.434401)
267 S 157 3.319000 0.619659 ( 0.346129)
267 S 158 0.364300 -0.003067 ( -0.008983)
268 S 159 8236.000000 -0.121010 ( -0.000113)
268 S 160 1235.000000 -0.226569 ( -0.000878)
268 S 161 280.800000 -0.385753 ( -0.004540)
268 S 162 79.270000 -0.596702 ( -0.018133)
268 S 163 25.590000 -0.785835 ( -0.055760)
268 S 164 8.997000 -0.816533 ( -0.126895)
268 S 165 3.319000 -0.518870 ( -0.170352)
268 S 166 0.364300 0.347735 ( 0.598684)
269 S 167 0.905900 0.661790 ( 1.000000)
270 S 168 0.128500 0.152963 ( 1.000000)
271 P 169 18.710000 2.186852 ( 0.014031)
271 P 170 4.133000 2.050312 ( 0.086866)
271 P 171 1.200000 1.459945 ( 0.290216)
272 P 172 0.382700 0.429055 ( 1.000000)
273 P 173 0.120900 0.101619 ( 1.000000)
274 D 174 1.097000 1.935401 ( 1.000000)
275 D 175 0.318000 0.221644 ( 1.000000)
276 F 176 0.761000 0.796288 ( 1.000000)
H
295 S 177 33.870000 0.255108 ( 0.006068)
295 S 178 5.095000 0.460098 ( 0.045308)
295 S 179 1.159000 0.678414 ( 0.202822)
296 S 180 0.325800 0.307343 ( 1.000000)
297 S 181 0.102700 0.129297 ( 1.000000)
298 P 182 1.407000 2.184277 ( 1.000000)
299 P 183 0.388000 0.436495 ( 1.000000)
300 D 184 1.057000 1.813597 ( 1.000000)
N
315 S 185 11420.000000 0.421209 ( 0.000523)
315 S 186 1712.000000 0.784862 ( 0.004045)
315 S 187 389.300000 1.327398 ( 0.020775)
315 S 188 110.000000 1.998987 ( 0.080727)
315 S 189 35.570000 2.474876 ( 0.233074)
315 S 190 12.540000 2.106008 ( 0.433501)
315 S 191 4.644000 0.801375 ( 0.347472)
315 S 192 0.511800 -0.003753 ( -0.008508)
316 S 193 11420.000000 -0.156504 ( -0.000115)
316 S 194 1712.000000 -0.293447 ( -0.000895)
316 S 195 389.300000 -0.499240 ( -0.004624)
316 S 196 110.000000 -0.775267 ( -0.018528)
316 S 197 35.570000 -1.028825 ( -0.057339)
316 S 198 12.540000 -1.084240 ( -0.132076)
316 S 199 4.644000 -0.672298 ( -0.172510)
316 S 200 0.511800 0.447213 ( 0.599944)
317 S 201 1.293000 0.864190 ( 1.000000)
318 S 202 0.178700 0.195886 ( 1.000000)
319 P 203 26.630000 3.432542 ( 0.014670)
319 P 204 5.948000 3.296915 ( 0.091764)
319 P 205 1.742000 2.312025 ( 0.298683)
320 P 206 0.555000 0.682820 ( 1.000000)
321 P 207 0.172500 0.158462 ( 1.000000)
322 D 208 1.654000 3.970513 ( 1.000000)
323 D 209 0.469000 0.437484 ( 1.000000)
324 F 210 1.093000 1.798249 ( 1.000000)
325 S 211 0.057600 0.083797 ( 1.000000)
326 P 212 0.049100 0.032945 ( 1.000000)
327 D 213 0.151000 0.060203 ( 1.000000)
328 F 214 0.364000 0.151507 ( 1.000000)
H
335 S 215 33.870000 0.255108 ( 0.006068)
335 S 216 5.095000 0.460098 ( 0.045308)
335 S 217 1.159000 0.678414 ( 0.202822)
336 S 218 0.325800 0.307343 ( 1.000000)
337 S 219 0.102700 0.129297 ( 1.000000)
338 P 220 1.407000 2.184277 ( 1.000000)
339 P 221 0.388000 0.436495 ( 1.000000)
340 D 222 1.057000 1.813597 ( 1.000000)
TOTAL NUMBER OF SHELLS = 340
TOTAL NUMBER OF BASIS FUNCTIONS = 1130
NUMBER OF ELECTRONS = 162
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 81
NUMBER OF OCCUPIED ORBITALS (BETA ) = 81
TOTAL NUMBER OF ATOMS = 38
THE NUCLEAR REPULSION ENERGY IS 1868.2304724415
TOTAL NUMBER OF CONTAMINANTS DROPPED= 150
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= -5 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 10 NZVAR = 0
NOSYM = 0 INTTYP=HONDO GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =CIS
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY=100000000 TIMLIM= 360000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=NXTVAL
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-02
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = T
AOINTS =DUP IREST = 0
------------------------------
CI-SINGLES CONTROL INFORMATION
------------------------------
NACORE = 24 NBCORE = 24
NSTATE = 1 ISTATE = 1
HAMTYP = SAPS SAP MULT = 1
DIAGZN = DAVID MXVEC = 10
NDAVIT = 50 DAVCVG = 1.00E-05
CISPRP = F NGSVEC = 10
MNMEDG = F MNMEOP = F
CHFSLV = DIIS RDCISV = F
DGAPRX = T ISTSYM = 3
NUMBER OF CORE -A- ORBITALS = 24
NUMBER OF CORE -B- ORBITALS = 24
NUMBER OF OCC. -A- ORBITALS = 81
NUMBER OF OCC. -B- ORBITALS = 81
NUMBER OF MOLECULAR ORBITALS = 980
NUMBER OF BASIS FUNCTIONS = 1130
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 209 AU = 78 B3U = 198 B3G = 86 B1G = 182
B1U = 96 B2U = 193 B2G = 88
..... DONE SETTING UP THE RUN .....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 0.48 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.56 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 86.49%, TOTAL = 89.28%
--------------------------------
SINGLE POINT ENERGY AND GRADIENT
--------------------------------
...... END OF ONE-ELECTRON INTEGRALS ......
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 1.97 , TOTAL = 2.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 1.96 , TOTAL = 2.5 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.23%, TOTAL = 97.80%
-------------
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 7888438 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
81 ORBITALS ARE OCCUPIED ( 24 CORE ORBITALS).
25=?AG 26=?B3U 27=?B2U 28=?AG 29=?B1G 30=?B3U 31=?B2U
32=?AG 33=?B3U 34=?AG 35=?B2U 36=?AG 37=?B1G 38=?B2U
39=?B3U 40=?B1G 41=?AG 42=?B3U 43=?B2U 44=?B3U 45=?AG
46=?B1G 47=?B1G 48=B1U 49=?B2U 50=?AG 51=?B3G 52=?B2G
53=B1U 54=?B3U 55=?B2U 56=?AG 57=AU 58=?B1G 59=?B3U
60=?AG 61=?B2U 62=?B3U 63=AG 64=?B1G 65=B3G 66=B2G
67=?B2U 68=?B3U 69=B1U 70=?AG 71=B3G 72=B1U 73=?B1G
74=B2G 75=?B2U 76=?B3U 77=?B1G 78=?B2U 79=B1U 80=?AG
81=AU 82=B3G 83=B2G 84=AU 85=B1U 86=B3G 87=AG
88=B3U 89=B2U 90=AG 91=B1G
...... END OF INITIAL ORBITAL SELECTION ......
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 14.33 , TOTAL = 16.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 14.32 , TOTAL = 16.8 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 100.05%, TOTAL = 99.71%
...... END OF TWO-ELECTRON INTEGRALS .....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 0.00 , TOTAL = 16.8 SECONDS ( 0.3 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 16.8 SECONDS ( 0.3 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.71%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 0 -980.484315484 -980.484315484 1.781902706 0.000000000 -1 -1
---------------START SECOND ORDER SCF---------------
2 1 0 -983.297089619 -2.812774136 0.102930494 0.052353112 -1 -1
3 2 0 -983.475610927 -0.178521308 0.033260403 0.038214951 -1 -1
4 3 0 -983.568807893 -0.093196965 0.010984066 0.004909648 -1 -1
5 4 0 -983.571556661 -0.002748768 0.005030895 0.003701877 -1 -1
6 5 0 -983.572200108 -0.000643447 0.000934092 0.000983178 -1 -1
7 6 0 -983.572247721 -0.000047613 0.000370258 0.000292495 -1 -1
8 7 0 -983.572256668 -0.000008947 0.000180682 0.000149622 -1 -1
9 8 0 -983.572257980 -0.000001312 0.000063669 0.000035119 -1 -1
10 9 0 -983.572258164 -0.000000184 0.000031956 0.000019501 -1 -1
11 10 0 -983.572258194 -0.000000030 0.000008869 0.000006073 -1 -1
12 11 0 -983.572258193 0.000000001 0.000003928 0.000002300 -1 -1
13 12 0 -983.572258197 -0.000000004 0.000002272 0.000000591 -1 -1
----------------
ENERGY CONVERGED
----------------
TIME TO FORM FOCK OPERATORS= 1950.2 SECONDS ( 150.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 216.4, LAST ITERATION= 86.8
TIME TO SOLVE SCF EQUATIONS= 15.2 SECONDS ( 1.2 SEC/ITER)
FINAL ENERGY IS -983.5722581970 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 1969.98 , TOTAL = 1986.8 SECONDS ( 33.1 MIN)
WALL CLOCK TIME: STEP = 2039.17 , TOTAL = 2056.0 SECONDS ( 34.3 MIN)
CPU UTILIZATION: STEP = 96.61%, TOTAL = 96.63%
----------------------------------------
ATOMIC ORBITAL BASIS CI-SINGLES GRADIENT
PROGRAM WRITTEN BY SIMON P. WEBB
----------------------------------------
# CORE ORBITALS = 24
# OCCUPIED ORBITALS = 57
# MOLECULAR ORBITALS = 980
# BASIS FUNCTIONS = 1130
NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 51243
APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES
-CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS
MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 2553804 WORDS
MEMORY REQ. FOR SINGLE BATCH BUILDS = 25538004 WORDS
MEMORY AVAILABLE = 90541329 WORDS
SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED
UNIT VECTOR GUESS AT CIS COEFICIENTS ...
-------------------------------------------------------------------
USING DAVIDSON ALGORITHM TO FIND CIS EIGENVALUES AND EIGENVECTORS
-------------------------------------------------------------------
NUMBER OF STATES REQUESTED = 1
NUMBER OF GUESS VECTORS = 10
MAX. NUMB. OF EXPAN. VECS. = 10
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
STARTING DAVIDSON ITERATIONS
STATE ITERATION ENERGY RESIDUE NORM
1 1 -983.4701428399 0.08423707
1 2 -983.4820434177 0.02784308
1 3 -983.4829283625 0.00627705
1 4 -983.4829985208 0.00277171
1 5 -983.4830143369 0.00137079
1 6 -983.4830174644 0.00041931
1 7 -983.4830176869 0.00013064
1 8 -983.4830177075 0.00003354
1 9 -983.4830177089 0.00001006
1 10 -983.4830177090 0.00000309
ALL STATES CONVERGED IN 10 ITERATIONS
CONVERGED STATE 1 ENERGY= -983.4830177090
--------------------------------------------------------
RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS)
BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION
--------------------------------------------------------
PRINTING CIS COEFFICIENTS LARGER THAN 0.050000
RHF REFERENCE ENERGY = -983.5722581970
EXCITED STATE 1 ENERGY= -983.4830177090 S = 0.0 SPACE SYM = B3U
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
74 84 -0.11073373
77 100 -0.10261472
79 84 0.05352524
80 83 -0.62381821
80 103 -0.05457580
81 82 0.75389981
----------------------------------------------
------------------------------------------------------------------------------
CI-SINGLES EXCITATION ENERGIES
STATE HARTREE EV KCAL/MOL CM-1 NANOMETERS OSC. STR.
------------------------------------------------------------------------------
1B3U 0.0892404880 2.4284 55.9993 19586.02 510.57 0.0473502
-CIS- ENERGY TOOK 2647.594 SECONDS
FAST CODE ENABLED BY PROPER STATE SYMMETRY.
-----------------------------------------------------------
CIS PROPERTIES...FOR THE WAVEFUNCTION OF EXCITED STATE 1
(USING THE EXPECTATION VALUE DENSITY)
-----------------------------------------------------------
CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9999 1.9999 1.9999
1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999
1.9999 1.9999 1.9999 1.9999 1.9999 1.9998 1.9998 1.9998 1.9998 1.9998
1.9997 1.9997 1.9996 1.9996 1.9996 1.9988 1.9977 1.9889 1.9824 1.6069
1.4300 0.5700 0.3931 0.0176 0.0111 0.0023 0.0012 0.0004 0.0004 0.0004
0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001
0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001
0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
THERE ARE 161.0000 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS.
THERE ARE 1.0000 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS.
THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED.
-CIS- LAGRANGIAN TOOK 396.922 SECONDS
-------------------------------------------------------------
SOLVE THE COUPLED-PERTURBED HARTREE-FOCK EQUATIONS IN THE
ATOMIC-ORBITAL BASIS
-------------------------------------------------------------
..... INITIATING DIIS PROCEDURE .....
..... 15 ITERATIONS CARRIED OUT .....
-CIS- CPHF EQUATIONS TOOK 2507.766 SECONDS
-CIS- ENERGY WEIGHTED DENSITY TOOK 174.922 SECONDS
RECOMPUTING CIS NATURAL ORBITALS USING RELAXED DENSITY
CIS NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE
2.0001 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9999
1.9999 1.9999 1.9999 1.9999 1.9999 1.9999 1.9998 1.9998 1.9998 1.9998
1.9997 1.9997 1.9997 1.9997 1.9996 1.9989 1.9977 1.9889 1.9825 1.6070
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
THERE ARE 161.0007 ELECTRONS IN PRINCIPAL CIS NATURAL ORBITALS.
THERE ARE 0.9993 ELECTRONS IN SECONDARY CIS NATURAL ORBITALS.
THE CIS NATURAL ORBITALS HAVE BEEN PUNCHED.
.... DONE WITH CIS ENERGY + 1-PARTICLE DENSITY ....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 5731.19 , TOTAL = 7718.0 SECONDS ( 128.6 MIN)
WALL CLOCK TIME: STEP = 5746.14 , TOTAL = 7802.2 SECONDS ( 130.0 MIN)
CPU UTILIZATION: STEP = 99.74%, TOTAL = 98.92%
..... END OF 1-ELECTRON GRADIENT ......
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 9.06 , TOTAL = 7727.0 SECONDS ( 128.8 MIN)
WALL CLOCK TIME: STEP = 9.07 , TOTAL = 7811.2 SECONDS ( 130.2 MIN)
CPU UTILIZATION: STEP = 99.90%, TOTAL = 98.92%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 7891641 WORDS.
USING 10097901 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 1037.30 , TOTAL = 8764.3 SECONDS ( 146.1 MIN)
WALL CLOCK TIME: STEP = 1037.27 , TOTAL = 8848.5 SECONDS ( 147.5 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 99.05%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -983.4830177090
-4.036249589E-03-1.093020116E-03 0.000000000E+00 4.036249589E-03-1.093020116E-03
0.000000000E+00-4.036249589E-03 1.093020116E-03 0.000000000E+00 4.036249589E-03
1.093020116E-03 0.000000000E+00 2.000631016E-03-5.859535720E-04 0.000000000E+00
-2.000631016E-03-5.859535720E-04 0.000000000E+00 2.000631016E-03 5.859535720E-04
0.000000000E+00-2.000631016E-03 5.859535720E-04 0.000000000E+00-1.190547188E-03
1.513962430E-03 0.000000000E+00 1.190547188E-03 1.513962430E-03 0.000000000E+00
-1.190547188E-03-1.513962430E-03 0.000000000E+00 1.190547188E-03-1.513962430E-03
0.000000000E+00 3.795866983E-06-4.932894801E-03 0.000000000E+00-3.795866983E-06
-4.932894801E-03 0.000000000E+00 3.795866983E-06 4.932894801E-03 0.000000000E+00
-3.795866983E-06 4.932894801E-03 0.000000000E+00 0.000000000E+00-7.606431294E-04
0.000000000E+00 0.000000000E+00 7.606431294E-04 0.000000000E+00 1.457521189E-03
1.226835514E-03 0.000000000E+00-1.457521189E-03 1.226835514E-03 0.000000000E+00
1.457521189E-03-1.226835514E-03 0.000000000E+00-1.457521189E-03-1.226835514E-03
0.000000000E+00 1.882497406E-03-3.944543326E-03 0.000000000E+00-1.882497406E-03
-3.944543326E-03 0.000000000E+00 1.882497406E-03 3.944543326E-03 0.000000000E+00
-1.882497406E-03 3.944543326E-03 0.000000000E+00-5.129961211E-03 5.711160732E-03
0.000000000E+00 5.129961211E-03 5.711160732E-03 0.000000000E+00-5.129961211E-03
-5.711160732E-03 0.000000000E+00 5.129961211E-03-5.711160732E-03 0.000000000E+00
1.523127117E-03 1.052723678E-03 0.000000000E+00-1.523127117E-03 1.052723678E-03
0.000000000E+00 1.523127117E-03-1.052723678E-03 0.000000000E+00-1.523127117E-03
-1.052723678E-03 0.000000000E+00 5.206459990E-03 0.000000000E+00 0.000000000E+00
-5.206459990E-03 0.000000000E+00 0.000000000E+00 5.450954034E-03 0.000000000E+00
0.000000000E+00-5.450954034E-03 0.000000000E+00 0.000000000E+00
0.000000000E+00 0.000000000E+00 0.000000000E+00
..... END OF SINGLE POINT GRADIENT .....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 0.00 , TOTAL = 8764.3 SECONDS ( 146.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8848.5 SECONDS ( 147.5 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.05%
NODE 0 I/O STATISTICS:
DATA READ TOTAL = 722.394 MB, DATA WRITTEN TOTAL = 666.255 MB
OVERALL I/O STATISTICS:
DATA READ TOTAL = 722.394 MB, DATA WRITTEN TOTAL = 666.255 MB
OVERALL TIMING STATISTICS:
GLOBAL CPU TIME ELAPSED = 17299.9 SECONDS ( 288.3 MIN)
NODE 0 WALL CLOCK TIME = 8848.5 SECONDS ( 147.5 MIN)
JOB CPU UTILIZATION: TOTAL = 195.51%, PER NODE AVERAGE = 97.76%
87717836 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 23:23:37 LT 23-JUL-2006