1 ******************************************************
* GAMESS VERSION = 6 JUN 1999 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
*******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
* PC GAMESS version 7.0 (Dragon), build number 3910 *
* Compiled on Tuesday, 09-05-2006, 15:14:54 *
* Intel specific optimization, bug fixes, *
* code changes, and additional functionality - *
* copyright (c) 1994, 2006 by Alex A. Granovsky, *
* Laboratory of Chemical Cybernetics, *
* Moscow State University, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* PC GAMESS URLs: *
* http://classic.chem.msu.su/gran/gamess/index.html *
* http://quantum-2.chem.msu.ru/gran/gamess/index.html*
* E-mail: gran_classic.chem.msu.su *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
Pentium 4 / Win32 PC GAMESS version running under Windows NT
Running on Intel CPU: Brand ID 0, Family 15, Model 4, Stepping 4
CPU Brand String : Intel(R) Pentium(R) D CPU 3.00GHz
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, EM64T
Data cache size : L1 16 KB, L2 1024 KB, L3 0 KB
CPU frequency is : 2999.960 MHz
# of cores/package : 2
Operating System successfully passed SSE support test.
PARALLEL VERSION (UNIFIED) RUNNING WITH 2 NODES
EXECUTION OF GAMESS BEGUN 16:42:53 LT 11-AUG-2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl icharg=1 scftyp=mcscf d5=.t. icut=10 inttyp=hondo nprint=-5 $end
INPUT CARD> $system mwords=30 timlim=100000 freshf=.f. memf=.t. $end
INPUT CARD> $smp csmtx=.t. $end
INPUT CARD> $p2p p2p=1 dlb=1 $end
INPUT CARD> $guess guess=moread norb=540 kdiag=0 $end
INPUT CARD> $trans dirtrf=.t. mptran=2 mode=112 $end
INPUT CARD> $mcscf maxit=100 cistep=aldet $end
INPUT CARD> $det group=c1 ncore=88 nact=12 nels=12 nstate=3 wstate(1)=1,1 $end
INPUT CARD> $drt group=c1 fors=.t. nmcc=88 ndoc=6 nval=6 $end
INPUT CARD> $gugem pack2=1 $end
INPUT CARD> $gugdm2 wstate(1)=1.,1. $end
INPUT CARD> $gugdia nstate=2 $end
INPUT CARD> $DATA
INPUT CARD> ret_trans_gas cc-pVDZ
INPUT CARD>C1
INPUT CARD>C5 6.0 6.3623688095 -2.3183238118 0.6696052299
INPUT CARD> S 8
INPUT CARD> 1 6665.0000000000 0.00069200
INPUT CARD> 2 1000.0000000000 0.00532900
INPUT CARD> 3 228.0000000000 0.02707700
INPUT CARD> 4 64.7100000000 0.10171800
INPUT CARD> 5 21.0600000000 0.27474000
INPUT CARD> 6 7.4950000000 0.44856400
INPUT CARD> 7 2.7970000000 0.28507400
INPUT CARD> 8 0.5215000000 0.01520400
INPUT CARD> S 8
INPUT CARD> 1 6665.0000000000 -0.00014600
INPUT CARD> 2 1000.0000000000 -0.00115400
INPUT CARD> 3 228.0000000000 -0.00572500
INPUT CARD> 4 64.7100000000 -0.02331200
INPUT CARD> 5 21.0600000000 -0.06395500
INPUT CARD> 6 7.4950000000 -0.14998100
INPUT CARD> 7 2.7970000000 -0.12726200
INPUT CARD> 8 0.5215000000 0.54452900
INPUT CARD> S 1
INPUT CARD> 1 0.1596000000 1.00000000
INPUT CARD> P 3
INPUT CARD> 1 9.4390000000 0.03810900
INPUT CARD> 2 2.0020000000 0.20948000
INPUT CARD> 3 0.5456000000 0.50855700
INPUT CARD> P 1
INPUT CARD> 1 0.1517000000 1.00000000
INPUT CARD> D 1
INPUT CARD> 1 0.5500000000 1.00000000
INPUT CARD>
INPUT CARD>C6 6.0 6.3018810411 -2.8672623706 -0.5812893183
INPUT CARD> S 8
INPUT CARD> 1 6665.0000000000 0.00069200
INPUT CARD> 2 1000.0000000000 0.00532900
INPUT CARD> 3 228.0000000000 0.02707700
30000000 WORDS OF MEMORY AVAILABLE
Loading P2P interface library... loaded successfully (version 1.7).
Initializing P2P interface... topology done.
RUN TITLE
---------
ret_trans_gas cc-pVDZ
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 1 SHELL 4 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 2 SHELL 7 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 2 SHELL 8 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 2 SHELL 10 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 3 SHELL 13 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 3 SHELL 14 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 3 SHELL 16 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 4 SHELL 19 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 4 SHELL 20 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 4 SHELL 22 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 5 SHELL 25 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 5 SHELL 26 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 5 SHELL 28 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 6 SHELL 31 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 6 SHELL 32 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 6 SHELL 34 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 7 SHELL 37 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 7 SHELL 38 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 7 SHELL 40 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 8 SHELL 43 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 8 SHELL 44 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 8 SHELL 46 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 9 SHELL 49 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 9 SHELL 50 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 9 SHELL 52 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 10 SHELL 55 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 10 SHELL 56 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 10 SHELL 58 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 11 SHELL 61 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 11 SHELL 62 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 11 SHELL 64 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 12 SHELL 67 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 12 SHELL 68 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 12 SHELL 70 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 13 SHELL 73 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 13 SHELL 74 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 13 SHELL 76 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 14 SHELL 79 TYPE S HAS NORMALIZATION 0.99945345
*** WARNING! ATOM 14 SHELL 80 TYPE S HAS NORMALIZATION 1.99339932
*** WARNING! ATOM 14 SHELL 82 TYPE P HAS NORMALIZATION 1.47563007
*** WARNING! ATOM 15 SHELL 85 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 16 SHELL 88 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 17 SHELL 91 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 18 SHELL 94 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 19 SHELL 97 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 20 SHELL 100 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 21 SHELL 103 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 22 SHELL 106 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 23 SHELL 109 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 24 SHELL 112 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 25 SHELL 115 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 26 SHELL 118 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 27 SHELL 121 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 28 SHELL 124 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 29 SHELL 127 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 29 SHELL 128 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 29 SHELL 130 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 30 SHELL 133 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 30 SHELL 134 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 30 SHELL 136 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 31 SHELL 139 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 31 SHELL 140 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 31 SHELL 142 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 32 SHELL 145 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 32 SHELL 146 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 32 SHELL 148 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 33 SHELL 151 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 33 SHELL 152 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 33 SHELL 154 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 34 SHELL 157 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 34 SHELL 158 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 34 SHELL 160 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 35 SHELL 163 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 35 SHELL 164 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 35 SHELL 166 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 36 SHELL 169 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 36 SHELL 170 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 36 SHELL 172 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 37 SHELL 175 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 38 SHELL 178 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 39 SHELL 181 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 40 SHELL 184 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 41 SHELL 187 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 42 SHELL 190 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 43 SHELL 193 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 44 SHELL 196 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 45 SHELL 199 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 46 SHELL 202 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 47 SHELL 205 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 48 SHELL 208 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 49 SHELL 211 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 50 SHELL 214 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 51 SHELL 217 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 52 SHELL 220 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 52 SHELL 221 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 52 SHELL 223 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 53 SHELL 226 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 54 SHELL 229 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 55 SHELL 232 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 55 SHELL 233 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 55 SHELL 235 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 56 SHELL 238 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 57 SHELL 241 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 58 SHELL 244 TYPE S HAS NORMALIZATION 0.99939879
*** WARNING! ATOM 58 SHELL 245 TYPE S HAS NORMALIZATION 2.00869625
*** WARNING! ATOM 58 SHELL 247 TYPE P HAS NORMALIZATION 1.49516523
*** WARNING! ATOM 59 SHELL 250 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 60 SHELL 253 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 61 SHELL 256 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 62 SHELL 259 TYPE S HAS NORMALIZATION 1.70173870
*** WARNING! ATOM 63 SHELL 262 TYPE S HAS NORMALIZATION 1.70173870
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C5 6.0 12.0231336828 -4.3809967551 1.2653704045
C6 6.0 11.9088283749 -5.4183402153 -1.0984775312
C7 6.0 10.2533407613 -4.4741702101 -3.0677176453
C8 6.0 7.8387899092 -3.5854652486 -2.8663803952
C9 6.0 6.3497390363 -2.6942186614 -4.9472202430
C10 6.0 3.8791731185 -1.9730483920 -4.4437204445
C11 6.0 2.1134535147 -1.0330076024 -6.1925576013
C12 6.0 -0.3313171009 -0.3657909282 -5.5507722519
C13 6.0 -2.1589479395 0.5946053141 -7.2406665311
C14 6.0 -4.5598080170 1.1534332590 -6.2738214834
C15 6.0 -6.5752190044 2.1120193669 -7.6577186612
C19 6.0 7.4880607019 -2.5704987171 -7.5345531561
C20 6.0 -1.5001938790 0.9680011345 -9.9721589962
NZ 7.0 -8.8334788627 2.6151399441 -6.7124555855
H53 1.0 11.0308837413 -4.6152638240 -4.9799566627
H55 1.0 6.8995101960 -3.6075254166 -1.0299827366
H57 1.0 3.2380717001 -2.1515262503 -2.4855645720
H59 1.0 2.7043038002 -0.8173446763 -8.1589388616
H61 1.0 -0.9091334871 -0.5996749676 -3.5795758240
H63 1.0 -4.8730697448 0.8020978997 -4.2602814836
H65 1.0 -6.3803972764 2.5129697220 -9.6744180483
H38 1.0 -9.1257942696 2.2824215484 -4.8432627580
H85 1.0 6.1742874468 -1.8675473288 -8.9700424401
H87 1.0 8.1257519969 -4.4564222961 -8.1388405696
H89 1.0 9.1596656467 -1.3340002430 -7.5396488483
H91 1.0 -3.0082914558 1.8585535964 -11.0733259603
H93 1.0 -1.0696445307 -0.8597088304 -10.8667480680
H95 1.0 0.1898989946 2.1626046156 -10.1588618186
C1 6.0 13.6557605745 -7.5869782706 -1.9451233920
C4 6.0 13.8107888495 -5.3514713466 3.2508293277
C18 6.0 10.4601459502 -2.1839878907 2.1376938488
C32 6.0 -10.9562738977 3.6435086787 -8.1439497008
C2 6.0 14.8216928216 -8.9027679065 0.3631991628
C3 6.0 15.8994947241 -7.0554049058 2.2665552015
C16 6.0 15.7494271745 -6.5443545048 -3.6657381127
C17 6.0 12.1395591708 -9.5873512569 -3.4017731954
H41 1.0 13.3495567265 -10.0539877564 1.2921757526
H43 1.0 16.2807745981 -10.2336201537 -0.2962055620
H45 1.0 16.8010745486 -8.0625508928 3.8457911403
H47 1.0 17.3896836888 -5.8987279115 1.3834906180
H49 1.0 12.6531932594 -6.3764413798 4.6640497902
H51 1.0 14.6014400188 -3.7281694399 4.2896942304
H67 1.0 16.9578830454 -5.1770484308 -2.6720604159
H69 1.0 14.9754329688 -5.5833294552 -5.3419381405
H71 1.0 16.9525802326 -8.0978730389 -4.3526799571
H73 1.0 10.5432132973 -10.2918519013 -2.2689163675
H75 1.0 13.3633054434 -11.2081741638 -3.8551151429
H77 1.0 11.3814123802 -8.8693462904 -5.2006389937
H79 1.0 11.5782854342 -0.9808018295 3.4126429840
H81 1.0 8.8213433064 -2.8399879901 3.2512730675
H83 1.0 9.7464691024 -1.0092147937 0.5867212142
C30 6.0 -13.2588808347 3.9688809761 -6.4653321261
H10 1.0 -10.3956316622 5.4773681761 -8.9610841105
H10 1.0 -11.3904847052 2.3582767473 -9.7264689750
C31 6.0 -15.5008343410 5.0934032398 -7.8794273920
H11 1.0 -13.7936775755 2.1167322479 -5.6635483769
H11 1.0 -12.7627776984 5.2014242195 -4.8540227205
C32 6.0 -17.8109778029 5.4317557594 -6.2046332370
H11 1.0 -14.9444505106 6.9325097783 -8.6924312570
H11 1.0 -15.9769482716 3.8672438498 -9.4988965853
H12 1.0 -19.3959420074 6.2476860505 -7.2705156324
H12 1.0 -17.4085743339 6.7028676996 -4.6062278127
H12 1.0 -18.4516497764 3.6139633972 -5.4191554394
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C5 C6 C7 C8
1 C5 0.0000000 1.3673805 * 2.4773466 * 3.1401651
2 C6 1.3673805 * 0.0000000 1.4501777 * 2.5406088 *
3 C7 2.4773466 * 1.4501777 * 0.0000000 1.3656863 *
4 C8 3.1401651 2.5406088 * 1.3656863 * 0.0000000
5 C9 4.5407266 3.8574493 2.4786102 * 1.4338152 *
6 C10 5.4151157 4.9510195 3.6958781 2.4114727 *
7 C11 6.7980533 6.2865313 4.9602849 3.7552191
8 C12 7.7631246 7.3928229 6.1502901 4.8593028
9 C13 9.1387045 8.7239541 7.4305776 6.1839548
10 C14 10.0747244 9.7745839 8.5553151 7.2517181
11 C15 11.4439336 11.1176345 9.8666574 8.5847802
12 C19 5.3256227 4.3981111 2.9569295 * 2.5348090 *
13 C20 9.7255556 9.1553698 7.7670912 6.6609683
14 NZ 12.3830860 12.1399404 10.9457742 9.6305076
15 H53 3.3486323 2.1483292 * 1.0949160 * 2.0979160 *
16 H55 2.9990124 * 2.8189312 * 2.1267143 * 1.0915798 *
17 H57 5.1907235 4.9578601 3.9226128 2.5580567 *
18 H59 7.2626143 6.6039656 5.1924361 4.1679760
19 H61 7.5769503 7.3644199 6.2585036 4.9059542
20 H63 9.7987708 9.6176849 8.5009901 7.1543716
21 H65 11.9023210 11.4838560 10.1672269 8.9449047
22 H38 12.1710042 12.0180394 10.9009867 9.5565554
23 H85 6.3785092 5.4854684 4.0394840 3.4690990
24 H87 5.3870779 4.2599151 2.9101495 * 2.8319513 *
25 H89 5.1581076 4.2902021 2.9489449 * 2.8326184 *
26 H91 10.8076490 10.2470805 8.8558417 7.7529519
27 H93 9.6276614 8.9279116 7.5228684 6.4982414
28 H95 9.3674425 8.8055888 7.4009930 6.3661172
29 C1 2.5516584 * 1.5402215 * 2.5115720 * 3.7678746
30 C4 1.5041652 * 2.5122489 * 3.8651365 4.6194417
31 C18 1.4996109 * 2.5396385 * 3.0113865 3.0799937
32 C32 13.8092062 13.5387565 12.3141785 11.0161082
33 C2 2.8542361 * 2.5247087 * 3.8252418 4.9490049
34 C3 2.5478115 * 2.8949838 * 4.3313827 5.3800041
35 C16 3.4652509 2.5161771 * 3.1239506 4.4893503
36 C17 3.7005313 2.5234077 * 2.8894257 * 3.9175524
37 H41 3.0830170 2.8634382 * 4.0897421 5.0063614
38 H43 3.9180287 3.4678062 4.6490112 5.8466511
39 H45 3.4717065 3.9377229 5.3847756 6.3813618
40 H47 2.9519042 * 3.1940007 4.5141645 5.6657108
41 H49 2.1120601 * 3.1162546 4.4007112 4.9549589
42 H51 2.1312368 * 3.3106045 4.5396498 5.2108029
43 H67 3.3671982 2.8015094 * 3.5734737 4.8996429
44 H69 3.8820914 2.7719112 * 2.8349516 * 4.1347515
45 H71 4.4171913 3.4784766 4.0874330 5.4387499
46 H73 3.7275854 2.7489700 * 3.1112531 3.8395991
47 H75 4.5713620 3.4795861 3.9472042 5.0091472
48 H77 4.1790386 2.8504603 * 2.6532565 * 3.5858675
49 H79 2.1410432 * 3.3531309 3.9583794 4.1056186
50 H81 2.1540816 * 3.1351595 3.5360292 3.3024574
51 H83 2.1826672 * 2.7474483 * 2.6783771 * 2.4933301 *
52 C30 14.6713329 14.4953678 13.3417062 12.0104854
53 H10 14.0443360 13.7792104 12.5242398 11.2476558
54 H10 14.1443433 13.7766700 12.5167645 11.2523776
55 C31 16.1460677 15.9436779 14.7598582 13.4414298
56 H11 14.5570702 14.3780098 13.2657615 11.9306042
57 H11 14.4302587 14.3520408 13.2458226 11.8986624
58 C32 17.0832094 16.9589898 15.8362301 14.4956398
59 H11 16.3480988 16.1491009 14.9362886 13.6323158
60 H11 16.4633455 16.1759164 14.9577293 13.6638703
61 H12 18.1237496 17.9778488 16.8316775 15.4988229
62 H12 16.9299769 16.8901084 15.8088082 14.4563851
63 H12 17.0434076 16.9172049 15.8304827 14.4876289
C9 C10 C11 C12
1 C5 4.5407266 5.4151157 6.7980533 7.7631246
2 C6 3.8574493 4.9510195 6.2865313 7.3928229
3 C7 2.4786102 * 3.6958781 4.9602849 6.1502901
4 C8 1.4338152 * 2.4114727 * 3.7552191 4.8593028
5 C9 0.0000000 1.3877460 * 2.4964944 * 3.7576191
6 C10 1.3877460 * 0.0000000 1.4060463 * 2.4558083 *
7 C11 2.4964944 * 1.4060463 * 0.0000000 1.3833679 *
8 C12 3.7576191 2.4558083 * 1.3833679 * 0.0000000
9 C13 4.9774743 3.7744347 2.4821217 * 1.4118562 *
10 C14 6.1617348 4.8598113 3.7162995 2.4082494 *
11 C15 7.4368001 6.1782861 4.9508745 3.7255385
12 C19 1.4972420 * 2.5342156 * 3.0422507 4.4254784
13 C20 5.2992633 4.3685495 2.9628194 * 2.5209026 *
14 NZ 8.5627919 7.2520484 6.1122745 4.8071380
15 H53 2.6776893 * 4.0445144 5.1257454 6.4264750
16 H55 2.1482985 * 2.5624179 * 3.9665942 4.8277454
17 H57 2.1191377 * 1.0944173 * 2.1336836 * 2.6630229 *
18 H59 2.7561444 * 2.1507535 * 1.0925005 * 2.1313055 *
19 H61 4.0629234 2.6753969 * 2.1267056 * 1.0940269 *
20 H63 6.2309930 4.8597042 3.9569160 2.5738285 *
21 H65 7.6961655 6.5400686 5.2075668 4.1628154
22 H38 8.6025064 7.2440835 6.2418999 4.8746511
23 H85 2.1752511 * 2.6861295 * 2.6406555 * 3.9695198
24 H87 2.1460094 * 3.2558161 3.8032908 5.1565161
25 H89 2.1473494 * 3.2567735 3.7995648 5.1570166
26 H91 6.3903415 5.4500122 4.0444965 3.4543765
27 H93 5.1156276 4.3310371 2.9939557 * 2.8520975 *
28 H95 4.9836465 4.2127698 2.8811536 * 2.7950850 *
29 C1 4.9167838 6.1105850 7.3747657 8.5455915
30 C4 6.0320699 6.8845295 8.2770890 9.2010573
31 C18 4.3428590 4.9264302 6.2699157 7.0774173
32 C32 9.8983584 8.6197094 7.4178403 6.1641486
33 C2 6.2281406 7.3108135 8.6372754 9.7211567
34 C3 6.7406534 7.7655076 9.1331883 10.1693053
35 C16 5.4178003 6.7437413 7.8969761 9.1704805
36 C17 4.8333817 5.9704994 7.1289440 8.2859446
37 H41 6.3079551 7.2535948 8.5924003 9.5816657
38 H43 7.0422335 8.1849651 9.4681512 10.5960542
39 H45 7.7658714 8.7398165 10.1225001 11.1134071
40 H47 6.9446759 8.0584720 9.3835370 10.4869428
41 H49 6.3868167 7.0863291 8.4916762 9.3031109
42 H51 6.5771477 7.3766623 8.7449051 9.6293918
43 H67 5.8896623 7.1870190 8.3657561 9.6181022
44 H69 4.8182848 6.1931354 7.2336710 8.5583344
45 H71 6.3052796 7.6398927 8.7514007 10.0397857
46 H73 4.8059833 5.7566531 6.9437656 7.9825590
47 H75 5.8657632 7.0120033 8.1217386 9.2866493
48 H77 4.2173189 5.4073382 6.4439617 7.6615853
49 H79 5.2960256 5.8445544 7.1359635 7.8944961
50 H81 4.5319751 4.8612227 6.2039550 6.8460249
51 H83 3.5498889 4.1214545 5.4023299 6.2533571
52 C30 10.9885479 9.6581203 8.5557007 7.2315068
53 H10 10.0862541 8.8498521 7.6048302 6.4173114
54 H10 10.0833536 8.8521447 7.6014923 6.4194713
55 C31 12.3729342 11.0663035 9.9090694 8.6199009
56 H11 10.9657938 9.6209014 8.5856873 7.2443339
57 H11 10.9430754 9.5925099 8.5648620 7.2174143
58 C32 13.5054575 12.1641101 11.0846691 9.7514836
59 H11 12.5242182 11.2465955 10.0497841 8.8021582
60 H11 12.5477680 11.2744485 10.0711618 8.8277812
61 H12 14.4746709 13.1477091 12.0301973 10.7170546
62 H12 13.5212705 12.1649335 11.1437967 9.7932226
63 H12 13.5445062 12.1921316 11.1644607 9.8176603
C13 C14 C15 C19
1 C5 9.1387045 10.0747244 11.4439336 5.3256227
2 C6 8.7239541 9.7745839 11.1176345 4.3981111
3 C7 7.4305776 8.5553151 9.8666574 2.9569295 *
4 C8 6.1839548 7.2517181 8.5847802 2.5348090 *
5 C9 4.9774743 6.1617348 7.4368001 1.4972420 *
6 C10 3.7744347 4.8598113 6.1782861 2.5342156 *
7 C11 2.4821217 * 3.7162995 4.9508745 3.0422507
8 C12 1.4118562 * 2.4082494 * 3.7255385 4.4254784
9 C13 0.0000000 1.4011917 * 2.4809288 * 5.3749674
10 C14 1.4011917 * 0.0000000 1.3896259 * 6.7063327
11 C15 2.4809288 * 1.3896259 * 0.0000000 7.8439168
12 C19 5.3749674 6.7063327 7.8439168 0.0000000
13 C20 1.4999569 * 2.5418870 * 3.0131193 5.2719341
14 NZ 3.7008725 2.4013950 * 1.3225610 * 9.0728724
15 H53 7.5992728 8.8234911 10.0738671 2.5520734 *
16 H55 6.2228670 7.1287963 8.5032775 3.4994285
17 H57 4.0743230 4.9096863 6.2887473 3.4993876
18 H59 2.7234920 * 4.1059842 5.1562054 2.7162693 *
19 H61 2.1424770 * 2.5739876 * 3.9631476 5.0212999
20 H63 2.1359501 * 1.0942476 * 2.1269888 * 6.9982127
21 H65 2.7711868 * 2.1642600 * 1.0929519 * 7.8979558
22 H38 3.9998665 2.6015585 * 2.0119618 * 9.2691261
23 H85 4.6883954 6.0709509 7.1018083 1.0948689 *
24 H87 6.0819631 7.4060659 8.5244271 1.1009585 *
25 H89 6.0779393 7.4087386 8.5241173 1.1002838 *
26 H91 2.1823816 * 2.6951513 * 2.6168117 * 6.3128168
27 H93 2.1462740 * 3.2331369 3.7208495 4.9433382
28 H95 2.1489788 * 3.2907713 3.8168722 4.8080180
29 C1 9.8302575 10.9341307 12.2513029 5.1427566
30 C4 10.5896262 11.4785314 12.8568231 6.7775021
31 C18 8.4488870 9.2793458 10.6443506 5.3584271
32 C32 4.9501322 3.7647021 2.4693659 * 10.3044104
33 C2 11.0541192 12.0766063 13.4236790 6.6148063
34 C3 11.5333605 12.5103828 13.8766141 7.2350032
35 C16 10.3758524 11.5758424 12.8455916 5.2654981
36 C17 9.5083691 10.6163294 11.8945023 4.9627835
37 H41 10.9312657 11.8752368 13.2305851 6.8644486
38 H43 11.8976578 12.9591906 14.2878164 7.2639852
39 H45 12.4928242 13.4251364 14.8009251 8.3066856
40 H47 11.8172337 12.8552783 14.2016041 7.2682597
41 H49 10.7113278 11.5042629 12.8929536 7.2936235
42 H51 11.0056936 11.8631500 13.2325992 7.3277808
43 H67 10.8402237 12.0212802 13.3011435 5.7996347
44 H69 9.6907231 10.9461439 12.1712129 4.4256892
45 H71 11.2149397 12.4335293 13.6843489 6.0394245
46 H73 9.2352900 10.2493187 11.5445076 5.2031925
47 H75 10.4732709 11.5924544 12.8474832 5.8608907
48 H77 8.8083687 9.9807141 11.2139170 4.1085706
49 H79 9.2369324 10.0239723 11.3701484 6.2411107
50 H81 8.2396147 8.9449748 10.3234684 5.7528240
51 H83 7.5873609 8.4736738 9.8163506 4.5365373
52 C30 6.1529319 4.8395072 3.7246356 11.5251635
53 H10 5.1481133 4.0981227 2.7810712 * 10.4051589
54 H10 5.1444908 4.1000333 2.7763986 * 10.3899044
55 C31 7.4584550 6.2120854 4.9811411 12.8247024
56 H11 6.2651347 4.9234739 3.9629293 11.5741502
57 H11 6.2469829 4.8985573 3.9490600 11.5656949
58 C32 8.6865284 7.3687306 6.2473040 14.0590566
59 H11 7.5904335 6.4178576 5.1401554 12.9065605
60 H11 7.6088788 6.4402625 5.1540686 12.9178856
61 H12 9.5994588 8.3176107 7.1316251 14.9728147
62 H12 8.8041203 7.4587320 6.4322593 14.1441155
63 H12 8.8213476 7.4793533 6.4446014 14.1557739
C20 NZ H53 H55
1 C5 9.7255556 12.3830860 3.3486323 2.9990124 *
2 C6 9.1553698 12.1399404 2.1483292 * 2.8189312 *
3 C7 7.7670912 10.9457742 1.0949160 * 2.1267143 *
4 C8 6.6609683 9.6305076 2.0979160 * 1.0915798 *
5 C9 5.2992633 8.5627919 2.6776893 * 2.1482985 *
6 C10 4.3685495 7.2520484 4.0445144 2.5624179 *
7 C11 2.9628194 * 6.1122745 5.1257454 3.9665942
8 C12 2.5209026 * 4.8071380 6.4264750 4.8277454
9 C13 1.4999569 * 3.7008725 7.5992728 6.2228670
10 C14 2.5418870 * 2.4013950 * 8.8234911 7.1287963
11 C15 3.0131193 1.3225610 * 10.0738671 8.5032775
12 C19 5.2719341 9.0728724 2.5520734 * 3.4994285
13 C20 0.0000000 4.3352441 7.7253143 6.9290500
14 NZ 4.3352441 0.0000000 11.2239629 9.4445762
15 H53 7.7253143 11.2239629 0.0000000 3.0713293
16 H55 6.9290500 9.4445762 3.0713293 0.0000000
17 H57 4.9706537 7.2230281 4.5219091 2.2228458 *
18 H59 2.6006802 * 6.4158174 5.1267977 4.6195349
19 H61 3.4970602 4.8194430 6.7072049 4.6290914
20 H63 3.5113357 2.6450987 * 8.8990163 6.8685749
21 H65 2.7133928 * 2.0358728 * 10.2611602 8.9888924
22 H38 4.9126081 1.0165207 * 11.2739399 9.2574711
23 H85 4.3618536 8.3741231 3.6300656 4.3184891
24 H87 5.9268858 9.7526244 2.2726033 * 3.8437417
25 H89 5.9128051 9.7580228 2.4145896 * 3.8398354
26 H91 1.0947718 * 3.8714089 8.7935487 8.0063538
27 H93 1.1006615 * 5.0093229 7.3929924 6.8552431
28 H95 1.0996641 * 5.1170059 7.2997217 6.7280411
29 C1 10.1420506 13.3093766 2.6422471 * 4.1774998
30 C4 11.2156786 13.7534867 4.6137371 4.3998939
31 C18 9.1600154 11.5161509 3.9916171 2.6320258 *
32 C32 5.2896061 1.4600859 * 12.5410908 10.8708908
33 C2 11.4802891 14.4174751 4.1432328 5.0961040
34 C3 12.0311952 14.8345482 4.7968566 5.3902036
35 C16 10.5006136 13.9756713 2.7857658 * 5.1276484
36 C17 9.7665578 12.9592228 2.8221315 * 4.3906350
37 H41 11.4586680 14.1664218 4.5612380 4.9796787
38 H43 12.2429160 15.3094612 4.7645001 6.0901768
39 H45 13.0420781 15.7212851 5.8705941 6.2983520
40 H47 12.2162057 15.2057639 4.8086776 5.8237922
41 H49 11.4536967 13.7173368 5.2583418 4.5272891
42 H51 11.6505206 14.1051329 5.2775247 4.9537673
43 H67 10.9956064 14.4169225 3.3789245 5.4567050
44 H69 9.6971663 13.3448966 2.1578269 * 4.9561423
45 H71 11.2787212 14.8288461 3.6504997 6.0859469
46 H73 9.6299776 12.5426359 3.3389036 4.0815915
47 H75 10.6705162 13.9199333 3.7482759 5.4874401
48 H77 8.9410065 12.3290445 2.2618096 * 4.2718923
49 H79 9.9563737 12.2065551 4.8483926 3.6863392
50 H81 9.1026804 11.1092827 4.6067855 2.5163314 *
51 H83 8.2301399 10.7362800 3.5750305 2.2118169 *
52 C30 6.6846175 2.4524307 * 13.6553012 11.7532839
53 H10 5.3046021 2.0960364 * 12.7091384 11.1574810
54 H10 5.2867716 2.0960052 * 12.6768318 11.1723289
55 C31 7.8027432 3.8143822 15.0289806 13.2230424
56 H11 6.9201626 2.6958030 * 13.6158644 11.6231838
57 H11 6.9191415 2.6765087 * 13.6207546 11.5795112
58 C32 9.1680784 4.9862622 16.1749621 14.1903774
59 H11 7.8125114 4.0957075 15.1704285 13.4598819
60 H11 7.8168992 4.1113079 15.1699229 13.5010429
61 H12 9.9765245 5.9180958 17.1394790 15.2226576
62 H12 9.3883632 5.1490327 16.1987245 14.1001332
63 H12 9.3931990 5.1626519 16.1995051 14.1409791
H57 H59 H61 H63
1 C5 5.1907235 7.2626143 7.5769503 9.7987708
2 C6 4.9578601 6.6039656 7.3644199 9.6176849
3 C7 3.9226128 5.1924361 6.2585036 8.5009901
4 C8 2.5580567 * 4.1679760 4.9059542 7.1543716
5 C9 2.1191377 * 2.7561444 * 4.0629234 6.2309930
6 C10 1.0944173 * 2.1507535 * 2.6753969 * 4.8597042
7 C11 2.1336836 * 1.0925005 * 2.1267056 * 3.9569160
8 C12 2.6630229 * 2.1313055 * 1.0940269 * 2.5738285 *
9 C13 4.0743230 2.7234920 * 2.1424770 * 2.1359501 *
10 C14 4.9096863 4.1059842 2.5739876 * 1.0942476 *
11 C15 6.2887473 5.1562054 3.9631476 2.1269888 *
12 C19 3.4993876 2.7162693 * 5.0212999 6.9982127
13 C20 4.9706537 2.6006802 * 3.4970602 3.5113357
14 NZ 7.2230281 6.4158174 4.8194430 2.6450987 *
15 H53 4.5219091 5.1267977 6.7072049 8.8990163
16 H55 2.2228458 * 4.6195349 4.6290914 6.8685749
17 H57 0.0000000 3.0970265 2.4136756 * 4.6634939
18 H59 3.0970265 0.0000000 3.0890028 4.5900968
19 H61 2.4136756 * 3.0890028 0.0000000 2.2538925 *
20 H63 4.6634939 4.5900968 2.2538925 * 0.0000000
21 H65 6.8169878 5.1826817 4.6365829 3.1087528
22 H38 7.0617671 6.7051890 4.6560652 2.4027731 *
23 H85 3.7698247 1.9659203 * 4.7578739 6.5102343
24 H87 4.1384738 3.4553042 5.7310299 7.6988401
25 H89 4.1423930 3.4425878 5.7386370 7.7092032
26 H91 6.0067431 3.6772233 4.3187362 3.7794916
27 H93 5.0332921 2.4580674 * 3.8595948 4.1287034
28 H95 4.9296652 2.3188606 * 3.8205375 4.1760730
29 C1 6.2246285 7.5650852 8.5920850 10.8326875
30 C4 6.5866778 8.7609625 8.9477929 11.1425401
31 C18 4.5377968 6.8597671 6.7862260 8.9328866
32 C32 8.6481098 7.6045334 6.2564585 4.1045147
33 C2 7.2533003 8.9309071 9.6412802 11.8734530
34 C3 7.6124736 9.4915782 10.0178673 12.2495033
35 C16 7.0446942 7.9051844 9.3599217 11.5889965
36 C17 6.1568451 7.2666593 8.3850522 10.5584751
37 H41 7.0791644 8.9798207 9.4132324 11.6027285
38 H43 8.2018314 9.6827779 10.5714511 12.7989381
39 H45 8.5159948 10.5215223 10.9026190 13.1131248
40 H47 8.0127856 9.6498892 10.4176535 12.6603201
41 H49 6.6434701 9.0783283 8.9376941 11.0792203
42 H51 7.0505015 9.2414291 9.3514885 11.5074084
43 H67 7.4353036 8.4050503 9.7719742 12.0073471
44 H69 6.6453748 7.1238877 8.8589738 11.0483633
45 H71 7.9716808 8.7034309 10.2592373 12.4730683
46 H73 5.7890378 7.2152140 7.9695634 10.1058037
47 H75 7.2251378 8.1997983 9.4116028 11.5571169
48 H77 5.7681469 6.4567970 7.8858566 10.0212996
49 H79 5.4409770 7.7172075 7.5761480 9.6522219
50 H81 4.2518398 6.9340838 6.4019880 8.4870725
51 H83 3.8562120 5.9427212 6.0582734 8.2066026
52 C30 9.5464423 8.8643037 7.1334105 4.8848704
53 H10 8.9493597 7.7026680 6.6069794 4.5661094
54 H10 8.9611395 7.6904728 6.6177312 4.5760095
55 C31 11.0080234 10.1298697 8.5951418 6.3603253
56 H11 9.4424870 8.9651305 7.0548137 4.8290045
57 H11 9.4024338 8.9551217 7.0160572 4.7905622
58 C32 12.0019468 11.3957230 9.5975514 7.3440137
59 H11 11.2460938 10.2039780 8.8526976 6.6655039
60 H11 11.2831388 10.2164111 8.8868819 6.6964308
61 H12 13.0240089 12.2869991 10.6135528 8.3608290
62 H12 11.9409113 11.5173968 9.5635183 7.3339774
63 H12 11.9773147 11.5297179 9.5966360 7.3635050
H65 H38 H85 H87
1 C5 11.9023210 12.1710042 6.3785092 5.3870779
2 C6 11.4838560 12.0180394 5.4854684 4.2599151
3 C7 10.1672269 10.9009867 4.0394840 2.9101495 *
4 C8 8.9449047 9.5565554 3.4690990 2.8319513 *
5 C9 7.6961655 8.6025064 2.1752511 * 2.1460094 *
6 C10 6.5400686 7.2440835 2.6861295 * 3.2558161
7 C11 5.2075668 6.2418999 2.6406555 * 3.8032908
8 C12 4.1628154 4.8746511 3.9695198 5.1565161
9 C13 2.7711868 * 3.9998665 4.6883954 6.0819631
10 C14 2.1642600 * 2.6015585 * 6.0709509 7.4060659
11 C15 1.0929519 * 2.0119618 * 7.1018083 8.5244271
12 C19 7.8979558 9.2691261 1.0948689 * 1.1009585 *
13 C20 2.7133928 * 4.9126081 4.3618536 5.9268858
14 NZ 2.0358728 * 1.0165207 * 8.3741231 9.7526244
15 H53 10.2611602 11.2739399 3.6300656 2.2726033 *
16 H55 8.9888924 9.2574711 4.3184891 3.8437417
17 H57 6.8169878 7.0617671 3.7698247 4.1384738
18 H59 5.1826817 6.7051890 1.9659203 * 3.4553042
19 H61 4.6365829 4.6560652 4.7578739 5.7310299
20 H63 3.1087528 2.4027731 * 6.5102343 7.6988401
21 H65 0.0000000 2.9430258 * 7.0463122 8.5549942
22 H38 2.9430258 * 0.0000000 8.6685800 9.9548452
23 H85 7.0463122 8.6685800 0.0000000 1.7710752 *
24 H87 8.5549942 9.9548452 1.7710752 * 0.0000000
25 H89 8.5466627 9.9663486 1.7743765 * 1.7691882 *
26 H91 1.9626913 * 4.6259049 5.3608394 6.9493093
27 H93 3.3884169 5.5766572 3.9982758 5.4207267
28 H95 3.4912160 5.6760789 3.8694518 5.5719567
29 C1 12.5583313 13.2273515 6.2171868 4.6957887
30 C4 13.3515882 13.4901542 7.8454625 6.7528768
31 C18 11.1654054 11.2540914 6.3025549 5.7048280
32 C32 2.6224510 * 2.1231649 * 9.5326886 10.9698408
33 C2 13.8053556 14.2553893 7.6936867 6.1913804
34 C3 14.3028126 14.6268421 8.3293684 7.0095124
35 C16 13.0468593 13.9814516 6.2990204 4.8061569
36 C17 12.1682307 12.9100233 5.9443699 4.2623211
37 H41 13.6714833 13.9503409 7.9167360 6.4282501
38 H43 14.6263207 15.1793714 8.3228614 6.7225786
39 H45 15.2639738 15.4708174 9.4001940 8.0583945
40 H47 14.5696898 15.0492487 8.3541515 7.0715084
41 H49 13.4591202 13.3839921 8.3367642 7.2576076
42 H51 13.7401333 13.8247975 8.3720362 7.4261004
43 H67 13.5209159 14.4021403 6.8364972 5.5098388
44 H69 12.3014298 13.4184563 5.4077239 3.9603787
45 H71 13.8533179 14.8553995 7.0264814 5.4355564
46 H73 11.8942932 12.4284515 6.1476075 4.5629800
47 H75 13.0905646 13.8875733 6.7992949 5.0582376
48 H77 11.4117623 12.3541659 5.0299054 3.2922418
49 H79 11.9034525 11.9207970 7.1648413 6.6397870
50 H81 10.9326094 10.7653479 6.6371802 6.0989003
51 H83 10.2852862 10.5369000 5.4180347 5.0381841
52 C30 4.0898057 2.5133223 * 10.8188667 12.1950833
53 H10 2.6679462 * 2.8387104 * 9.5912567 11.1303215
54 H10 2.6526308 * 2.8487376 * 9.5684699 10.9712646
55 C31 5.1049288 4.0217836 12.0607747 13.4860492
56 H11 4.4652277 2.5095199 * 10.9160303 12.1802168
57 H11 4.4651642 2.4678243 * 10.9159969 12.3014613
58 C32 6.5073073 4.9416216 13.3476532 14.7243622
59 H11 5.1261857 4.4367711 12.1078619 13.6179473
60 H11 5.1294354 4.4628470 12.1116264 13.5129255
61 H12 7.2775101 5.9656565 14.2247534 15.6333645
62 H12 6.7945717 4.9697879 13.4773692 14.8642388
63 H12 6.7981172 4.9943859 13.4820047 14.7685596
H89 H91 H93 H95
1 C5 5.1581076 10.8076490 9.6276614 9.3674425
2 C6 4.2902021 10.2470805 8.9279116 8.8055888
3 C7 2.9489449 * 8.8558417 7.5228684 7.4009930
4 C8 2.8326184 * 7.7529519 6.4982414 6.3661172
5 C9 2.1473494 * 6.3903415 5.1156276 4.9836465
6 C10 3.2567735 5.4500122 4.3310371 4.2127698
7 C11 3.7995648 4.0444965 2.9939557 * 2.8811536 *
8 C12 5.1570166 3.4543765 2.8520975 * 2.7950850 *
9 C13 6.0779393 2.1823816 * 2.1462740 * 2.1489788 *
10 C14 7.4087386 2.6951513 * 3.2331369 3.2907713
11 C15 8.5241173 2.6168117 * 3.7208495 3.8168722
12 C19 1.1002838 * 6.3128168 4.9433382 4.8080180
13 C20 5.9128051 1.0947718 * 1.1006615 * 1.0996641 *
14 NZ 9.7580228 3.8714089 5.0093229 5.1170059
15 H53 2.4145896 * 8.7935487 7.3929924 7.2997217
16 H55 3.8398354 8.0063538 6.8552431 6.7280411
17 H57 4.1423930 6.0067431 5.0332921 4.9296652
18 H59 3.4425878 3.6772233 2.4580674 * 2.3188606 *
19 H61 5.7386370 4.3187362 3.8595948 3.8205375
20 H63 7.7092032 3.7794916 4.1287034 4.1760730
21 H65 8.5466627 1.9626913 * 3.3884169 3.4912160
22 H38 9.9663486 4.6259049 5.5766572 5.6760789
23 H85 1.7743765 * 5.3608394 3.9982758 3.8694518
24 H87 1.7691882 * 6.9493093 5.4207267 5.5719567
25 H89 0.0000000 6.9145964 5.6977753 5.2796732
26 H91 6.9145964 0.0000000 1.7701732 * 1.7675719 *
27 H93 5.6977753 1.7701732 * 0.0000000 1.7726989 *
28 H95 5.2796732 1.7675719 * 1.7726989 * 0.0000000
29 C1 5.0372927 11.2284477 9.7817537 9.8126257
30 C4 6.5713383 12.2975071 11.1115784 10.8682469
31 C18 5.1866036 10.2101317 9.2235654 8.7845993
32 C32 10.9705961 4.5809067 5.9267389 6.0449119
33 C2 6.5198374 12.5729272 11.1421297 11.1911371
34 C3 6.9867712 13.1222671 11.8188157 11.6677774
35 C16 4.8953882 11.5614419 10.1382809 10.0414184
36 C17 5.1338262 10.8361087 9.2625771 9.5620746
37 H41 6.9319088 12.5493520 11.1037422 11.2697111
38 H43 7.1464579 13.3289136 11.8403764 11.9488018
39 H45 8.0826133 14.1342773 12.8286181 12.7070352
40 H47 6.8628465 13.2972575 12.0230056 11.7620709
41 H49 7.2278950 12.5311390 11.3490484 11.2001677
42 H51 7.0059213 12.7149798 11.6362299 11.2399354
43 H67 5.2725451 12.0523425 10.7252634 10.4649801
44 H69 3.9850202 10.7364935 9.3213431 9.1932918
45 H71 5.7150228 12.3280573 10.8400599 10.8446047
46 H73 5.5484918 10.6992425 9.1311294 9.5333575
47 H75 6.0043709 11.7242456 10.1038740 10.4778911
48 H77 4.3375935 9.9934653 8.3885511 8.7199979
49 H79 5.9382829 10.9818427 10.0944746 9.5216928
50 H81 5.7684315 10.1404872 9.1819750 8.8446952
51 H83 4.3149112 9.2698913 8.3367274 7.7926812
52 C30 12.2040015 6.0511985 7.3184510 7.4419421
53 H10 10.9837730 4.4942753 6.0512555 5.9039627
54 H10 11.1092414 4.5003378 5.7526072 6.1332200
55 C31 13.4869335 7.0348511 8.4108037 8.5324726
56 H11 12.3229381 6.3865557 7.4430526 7.7727899
57 H11 12.1885257 6.3722372 7.6615576 7.5793918
58 C32 14.7314177 8.4600774 9.7803363 9.9050170
59 H11 13.4984031 6.9780319 8.4991297 8.4328832
60 H11 13.6230098 6.9943486 8.3072874 8.6096390
61 H12 15.6351696 9.2003966 10.5742953 10.6971790
62 H12 14.7702801 8.7379789 10.0870027 10.0564842
63 H12 14.8863832 8.7522210 9.9257645 10.2074794
C1 C4 C18 C32
1 C5 2.5516584 * 1.5041652 * 1.4996109 * 13.8092062
2 C6 1.5402215 * 2.5122489 * 2.5396385 * 13.5387565
3 C7 2.5115720 * 3.8651365 3.0113865 12.3141785
4 C8 3.7678746 4.6194417 3.0799937 11.0161082
5 C9 4.9167838 6.0320699 4.3428590 9.8983584
6 C10 6.1105850 6.8845295 4.9264302 8.6197094
7 C11 7.3747657 8.2770890 6.2699157 7.4178403
8 C12 8.5455915 9.2010573 7.0774173 6.1641486
9 C13 9.8302575 10.5896262 8.4488870 4.9501322
10 C14 10.9341307 11.4785314 9.2793458 3.7647021
11 C15 12.2513029 12.8568231 10.6443506 2.4693659 *
12 C19 5.1427566 6.7775021 5.3584271 10.3044104
13 C20 10.1420506 11.2156786 9.1600154 5.2896061
14 NZ 13.3093766 13.7534867 11.5161509 1.4600859 *
15 H53 2.6422471 * 4.6137371 3.9916171 12.5410908
16 H55 4.1774998 4.3998939 2.6320258 * 10.8708908
17 H57 6.2246285 6.5866778 4.5377968 8.6481098
18 H59 7.5650852 8.7609625 6.8597671 7.6045334
19 H61 8.5920850 8.9477929 6.7862260 6.2564585
20 H63 10.8326875 11.1425401 8.9328866 4.1045147
21 H65 12.5583313 13.3515882 11.1654054 2.6224510 *
22 H38 13.2273515 13.4901542 11.2540914 2.1231649 *
23 H85 6.2171868 7.8454625 6.3025549 9.5326886
24 H87 4.6957887 6.7528768 5.7048280 10.9698408
25 H89 5.0372927 6.5713383 5.1866036 10.9705961
26 H91 11.2284477 12.2975071 10.2101317 4.5809067
27 H93 9.7817537 11.1115784 9.2235654 5.9267389
28 H95 9.8126257 10.8682469 8.7845993 6.0449119
29 C1 0.0000000 2.9943882 * 3.9626033 14.6869475
30 C4 2.9943882 * 0.0000000 2.5100428 * 15.1917015
31 C18 3.9626033 2.5100428 * 0.0000000 12.9441444
32 C32 14.6869475 15.1917015 12.9441444 0.0000000
33 C2 1.5354398 * 2.4804837 * 4.3416382 15.8248260
34 C3 2.5408858 * 1.5185522 * 3.8645820 16.2594192
35 C16 1.5365306 * 3.8532024 4.7528577 15.3099804
36 C17 1.5357256 * 4.2661273 4.9730250 14.3069937
37 H41 2.1599251 * 2.7067155 * 4.4589423 15.5854628
38 H43 2.1569632 * 3.4505304 5.4121191 16.7007083
39 H45 3.4963306 2.1590004 * 4.6640446 17.1575562
40 H47 2.7937373 * 2.1557029 * 4.1797168 16.6107694
41 H49 3.5949683 1.1084695 * 2.8383144 * 15.1704254
42 H51 3.9122510 1.1023511 * 2.6013742 * 15.5377640
43 H67 2.1972146 * 3.5504303 4.5617637 15.7597475
44 H69 2.2006709 * 4.5903132 4.9609692 14.6405207
45 H71 2.1771231 * 4.5897373 5.7787196 16.1476069
46 H73 2.1888458 * 4.2844408 4.8834366 13.9097966
47 H75 2.1719911 * 4.8786485 5.9347655 15.2492001
48 H77 2.2083569 * 5.0119715 5.2757108 13.6380676
49 H79 4.6333429 2.5985247 * 1.1003055 * 13.6230560
50 H81 4.5184438 2.9559235 * 1.1044563 * 12.5565741
51 H83 4.2650429 3.4486510 1.0966798 * 12.1420065
52 C30 15.6833719 15.9986638 13.7429490 1.5176987 *
53 H10 14.9521401 15.4493059 13.1428146 1.1030609 *
54 H10 14.8431326 15.5451586 13.3751116 1.1030176 *
55 C31 17.1155513 17.4880814 15.2204076 2.5281825 *
56 H11 15.5316934 15.8510164 13.6728949 2.1517610 *
57 H11 15.6079849 15.7265092 13.4157923 2.1504514 *
58 C32 18.1607779 18.3741123 16.1103875 3.8866886
59 H11 17.3446977 17.7128317 15.3898324 2.7509030 *
60 H11 17.2803406 17.8266731 15.6169844 2.7544227 *
61 H12 19.1688773 19.4282736 17.1554132 4.6966568
62 H12 18.1491140 18.1908409 15.8852122 4.2170923
63 H12 18.0883884 18.3038165 16.1083340 4.2203681
C2 C3 C16 C17
1 C5 2.8542361 * 2.5478115 * 3.4652509 3.7005313
2 C6 2.5247087 * 2.8949838 * 2.5161771 * 2.5234077 *
3 C7 3.8252418 4.3313827 3.1239506 2.8894257 *
4 C8 4.9490049 5.3800041 4.4893503 3.9175524
5 C9 6.2281406 6.7406534 5.4178003 4.8333817
6 C10 7.3108135 7.7655076 6.7437413 5.9704994
7 C11 8.6372754 9.1331883 7.8969761 7.1289440
8 C12 9.7211567 10.1693053 9.1704805 8.2859446
9 C13 11.0541192 11.5333605 10.3758524 9.5083691
10 C14 12.0766063 12.5103828 11.5758424 10.6163294
11 C15 13.4236790 13.8766141 12.8455916 11.8945023
12 C19 6.6148063 7.2350032 5.2654981 4.9627835
13 C20 11.4802891 12.0311952 10.5006136 9.7665578
14 NZ 14.4174751 14.8345482 13.9756713 12.9592228
15 H53 4.1432328 4.7968566 2.7857658 * 2.8221315 *
16 H55 5.0961040 5.3902036 5.1276484 4.3906350
17 H57 7.2533003 7.6124736 7.0446942 6.1568451
18 H59 8.9309071 9.4915782 7.9051844 7.2666593
19 H61 9.6412802 10.0178673 9.3599217 8.3850522
20 H63 11.8734530 12.2495033 11.5889965 10.5584751
21 H65 13.8053556 14.3028126 13.0468593 12.1682307
22 H38 14.2553893 14.6268421 13.9814516 12.9100233
23 H85 7.6936867 8.3293684 6.2990204 5.9443699
24 H87 6.1913804 7.0095124 4.8061569 4.2623211
25 H89 6.5198374 6.9867712 4.8953882 5.1338262
26 H91 12.5729272 13.1222671 11.5614419 10.8361087
27 H93 11.1421297 11.8188157 10.1382809 9.2625771
28 H95 11.1911371 11.6677774 10.0414184 9.5620746
29 C1 1.5354398 * 2.5408858 * 1.5365306 * 1.5357256 *
30 C4 2.4804837 * 1.5185522 * 3.8532024 4.2661273
31 C18 4.3416382 3.8645820 4.7528577 4.9730250
32 C32 15.8248260 16.2594192 15.3099804 14.3069937
33 C2 0.0000000 1.5150716 * 2.5187470 * 2.4728783 *
34 C3 1.5150716 * 0.0000000 3.1518624 3.8407412
35 C16 2.5187470 * 3.1518624 0.0000000 2.5023233 *
36 C17 2.4728783 * 3.8407412 2.5023233 * 0.0000000
37 H41 1.1043828 * 2.1458185 * 3.4562127 2.5769900 *
38 H43 1.1017696 * 2.1698958 * 2.6589122 * 2.7604535 *
39 H45 2.1659040 * 1.1000239 * 4.0933136 4.6308884
40 H47 2.1599138 * 1.1022100 * 2.8300836 * 4.2356829
41 H49 2.8781616 * 2.1655860 * 4.7034370 4.6020554
42 H51 3.4393405 2.1721120 * 4.5069525 5.2798404
43 H67 2.7829439 * 2.8515895 * 1.0995288 * 3.4780875
44 H69 3.4938084 4.1299587 1.1014367 * 2.7920613 *
45 H71 2.7713964 * 3.5894449 1.1015135 * 2.7131853 *
46 H73 2.7579718 * 4.0899220 3.4740602 1.1008929 *
47 H75 2.6583438 * 4.1381727 2.7740527 * 1.1011644 *
48 H77 3.4616825 4.7171764 2.7415805 * 1.1006678 *
49 H79 4.8087145 3.9912444 5.2507350 5.8167145
50 H81 4.7656066 4.3905654 5.5390912 5.3129104
51 H83 4.9673944 4.6506818 4.8717854 5.1637341
52 C30 16.7409704 17.1308955 16.3946574 15.3209159
53 H10 16.1346484 16.5198590 15.4835365 14.6428856
54 H10 16.0131062 16.5421266 15.4512881 14.3597565
55 C31 18.2031540 18.6080510 17.7867441 16.7304163
56 H11 16.5370260 16.9724817 16.3257889 15.1036677
57 H11 16.6253534 16.9209202 16.3302519 15.3456228
58 C32 19.1786143 19.5443876 18.9041045 17.7921972
59 H11 18.4741511 18.8368527 17.9375293 17.0197788
60 H11 18.3990175 18.8867929 17.9373917 16.8070146
61 H12 20.2105282 20.5882990 19.8834624 18.7854451
62 H12 19.1312117 19.4140462 18.9015305 17.8664075
63 H12 19.0593419 19.4641341 18.9026644 17.6634785
H41 H43 H45 H47
1 C5 3.0830170 3.9180287 3.4717065 2.9519042 *
2 C6 2.8634382 * 3.4678062 3.9377229 3.1940007
3 C7 4.0897421 4.6490112 5.3847756 4.5141645
4 C8 5.0063614 5.8466511 6.3813618 5.6657108
5 C9 6.3079551 7.0422335 7.7658714 6.9446759
6 C10 7.2535948 8.1849651 8.7398165 8.0584720
7 C11 8.5924003 9.4681512 10.1225001 9.3835370
8 C12 9.5816657 10.5960542 11.1134071 10.4869428
9 C13 10.9312657 11.8976578 12.4928242 11.8172337
10 C14 11.8752368 12.9591906 13.4251364 12.8552783
11 C15 13.2305851 14.2878164 14.8009251 14.2016041
12 C19 6.8644486 7.2639852 8.3066856 7.2682597
13 C20 11.4586680 12.2429160 13.0420781 12.2162057
14 NZ 14.1664218 15.3094612 15.7212851 15.2057639
15 H53 4.5612380 4.7645001 5.8705941 4.8086776
16 H55 4.9796787 6.0901768 6.2983520 5.8237922
17 H57 7.0791644 8.2018314 8.5159948 8.0127856
18 H59 8.9798207 9.6827779 10.5215223 9.6498892
19 H61 9.4132324 10.5714511 10.9026190 10.4176535
20 H63 11.6027285 12.7989381 13.1131248 12.6603201
21 H65 13.6714833 14.6263207 15.2639738 14.5696898
22 H38 13.9503409 15.1793714 15.4708174 15.0492487
23 H85 7.9167360 8.3228614 9.4001940 8.3541515
24 H87 6.4282501 6.7225786 8.0583945 7.0715084
25 H89 6.9319088 7.1464579 8.0826133 6.8628465
26 H91 12.5493520 13.3289136 14.1342773 13.2972575
27 H93 11.1037422 11.8403764 12.8286181 12.0230056
28 H95 11.2697111 11.9488018 12.7070352 11.7620709
29 C1 2.1599251 * 2.1569632 * 3.4963306 2.7937373 *
30 C4 2.7067155 * 3.4505304 2.1590004 * 2.1557029 *
31 C18 4.4589423 5.4121191 4.6640446 4.1797168
32 C32 15.5854628 16.7007083 17.1575562 16.6107694
33 C2 1.1043828 * 1.1017696 * 2.1659040 * 2.1599138 *
34 C3 2.1458185 * 2.1698958 * 1.1000239 * 1.1022100 *
35 C16 3.4562127 2.6589122 * 4.0933136 2.8300836 *
36 C17 2.5769900 * 2.7604535 * 4.6308884 4.2356829
37 H41 0.0000000 1.7667913 * 2.5045098 * 3.0672726
38 H43 1.7667913 * 0.0000000 2.4899682 * 2.5291323 *
39 H45 2.5045098 * 2.4899682 * 0.0000000 1.7623680 *
40 H47 3.0672726 2.5291323 * 1.7623680 * 0.0000000
41 H49 2.6658563 * 3.8394101 2.4086246 * 3.0593869
42 H51 3.7630533 4.3046392 2.5828135 * 2.4210450 *
43 H67 3.8349736 2.9781012 * 3.7728929 2.1917629 *
44 H69 4.3199059 3.6962392 5.1276668 3.7849853
45 H71 3.6918433 2.4518515 * 4.3392254 3.2591026
46 H73 2.4025766 * 3.2107844 4.7778657 4.7186997
47 H75 2.7914759 * 2.4892275 * 4.7630997 4.4853799
48 H77 3.6445529 3.7387959 5.5968232 4.9718634
49 H79 5.0190024 5.8325706 4.6620580 4.1692923
50 H81 4.6249175 5.8663187 5.0564742 4.9148278
51 H83 5.1655893 6.0001878 5.5535519 4.8198988
52 C30 16.4371409 17.6491553 17.9817165 17.5373223
53 H10 15.9649042 17.0124184 17.4468567 16.8046027
54 H10 15.7650819 16.8440063 17.4513311 16.8997990
55 C31 17.9133090 19.0980470 19.4718044 18.9945501
56 H11 16.1660289 17.4372716 17.7892061 17.4412710
57 H11 16.3305622 17.5710931 17.7542016 17.3202784
58 C32 18.8359548 20.0987141 20.3654296 19.9763259
59 H11 18.2453710 19.3724217 19.7280034 19.1651394
60 H11 18.1029041 19.2556874 19.7631903 19.2778385
61 H12 19.8799711 21.1214161 21.4207602 21.0051339
62 H12 18.7961941 20.0836057 20.2181328 19.8395298
63 H12 18.6580693 19.9713870 20.2539770 19.9505330
H49 H51 H67 H69
1 C5 2.1120601 * 2.1312368 * 3.3671982 3.8820914
2 C6 3.1162546 3.3106045 2.8015094 * 2.7719112 *
3 C7 4.4007112 4.5396498 3.5734737 2.8349516 *
4 C8 4.9549589 5.2108029 4.8996429 4.1347515
5 C9 6.3868167 6.5771477 5.8896623 4.8182848
6 C10 7.0863291 7.3766623 7.1870190 6.1931354
7 C11 8.4916762 8.7449051 8.3657561 7.2336710
8 C12 9.3031109 9.6293918 9.6181022 8.5583344
9 C13 10.7113278 11.0056936 10.8402237 9.6907231
10 C14 11.5042629 11.8631500 12.0212802 10.9461439
11 C15 12.8929536 13.2325992 13.3011435 12.1712129
12 C19 7.2936235 7.3277808 5.7996347 4.4256892
13 C20 11.4536967 11.6505206 10.9956064 9.6971663
14 NZ 13.7173368 14.1051329 14.4169225 13.3448966
15 H53 5.2583418 5.2775247 3.3789245 2.1578269 *
16 H55 4.5272891 4.9537673 5.4567050 4.9561423
17 H57 6.6434701 7.0505015 7.4353036 6.6453748
18 H59 9.0783283 9.2414291 8.4050503 7.1238877
19 H61 8.9376941 9.3514885 9.7719742 8.8589738
20 H63 11.0792203 11.5074084 12.0073471 11.0483633
21 H65 13.4591202 13.7401333 13.5209159 12.3014298
22 H38 13.3839921 13.8247975 14.4021403 13.4184563
23 H85 8.3367642 8.3720362 6.8364972 5.4077239
24 H87 7.2576076 7.4261004 5.5098388 3.9603787
25 H89 7.2278950 7.0059213 5.2725451 3.9850202
26 H91 12.5311390 12.7149798 12.0523425 10.7364935
27 H93 11.3490484 11.6362299 10.7252634 9.3213431
28 H95 11.2001677 11.2399354 10.4649801 9.1932918
29 C1 3.5949683 3.9122510 2.1972146 * 2.2006709 *
30 C4 1.1084695 * 1.1023511 * 3.5504303 4.5903132
31 C18 2.8383144 * 2.6013742 * 4.5617637 4.9609692
32 C32 15.1704254 15.5377640 15.7597475 14.6405207
33 C2 2.8781616 * 3.4393405 2.7829439 * 3.4938084
34 C3 2.1655860 * 2.1721120 * 2.8515895 * 4.1299587
35 C16 4.7034370 4.5069525 1.0995288 * 1.1014367 *
36 C17 4.6020554 5.2798404 3.4780875 2.7920613 *
37 H41 2.6658563 * 3.7630533 3.8349736 4.3199059
38 H43 3.8394101 4.3046392 2.9781012 * 3.6962392
39 H45 2.4086246 * 2.5828135 * 3.7728929 5.1276668
40 H47 3.0593869 2.4210450 * 2.1917629 * 3.7849853
41 H49 0.0000000 1.7510212 * 4.5456113 5.4518515
42 H51 1.7510212 * 0.0000000 3.9641735 5.1942954
43 H67 4.5456113 3.9641735 0.0000000 1.7728164 *
44 H69 5.4518515 5.1942954 1.7728164 * 0.0000000
45 H71 5.3640271 5.2735587 1.7832352 * 1.7718094 *
46 H73 4.3588428 5.3592491 4.3467241 3.7886363
47 H75 5.1963501 5.8884225 3.7677674 3.1947792
48 H77 5.4261724 5.9603943 3.7836654 2.5780686 *
49 H79 2.9857216 * 2.2109676 * 4.8376229 5.5340547
50 H81 2.8588070 * 3.1430056 5.4674795 5.7785095
51 H83 3.8843475 3.5370053 4.7329569 4.8330309
52 C30 15.8958048 16.3198869 16.8265864 15.7840651
53 H10 15.4950961 15.7440561 15.8866306 14.7708544
54 H10 15.5318777 15.9551794 15.9648116 14.7549842
55 C31 17.4029770 17.8047077 18.2252761 17.1410496
56 H11 15.6821413 16.2200606 16.7992460 15.7607438
57 H11 15.6139776 15.9820782 16.6988027 15.7509793
58 C32 18.2211296 18.6687851 19.3269230 18.3085010
59 H11 17.6871407 17.9853740 18.3361647 17.2537060
60 H11 17.7507785 18.1998002 18.4310850 17.2664588
61 H12 19.2910295 19.7219053 20.3115224 19.2629514
62 H12 18.0286910 18.4271112 19.2690782 18.3328861
63 H12 18.0928362 18.6393281 19.3614048 18.3462480
H71 H73 H75 H77
1 C5 4.4171913 3.7275854 4.5713620 4.1790386
2 C6 3.4784766 2.7489700 * 3.4795861 2.8504603 *
3 C7 4.0874330 3.1112531 3.9472042 2.6532565 *
4 C8 5.4387499 3.8395991 5.0091472 3.5858675
5 C9 6.3052796 4.8059833 5.8657632 4.2173189
6 C10 7.6398927 5.7566531 7.0120033 5.4073382
7 C11 8.7514007 6.9437656 8.1217386 6.4439617
8 C12 10.0397857 7.9825590 9.2866493 7.6615853
9 C13 11.2149397 9.2352900 10.4732709 8.8083687
10 C14 12.4335293 10.2493187 11.5924544 9.9807141
11 C15 13.6843489 11.5445076 12.8474832 11.2139170
12 C19 6.0394245 5.2031925 5.8608907 4.1085706
13 C20 11.2787212 9.6299776 10.6705162 8.9410065
14 NZ 14.8288461 12.5426359 13.9199333 12.3290445
15 H53 3.6504997 3.3389036 3.7482759 2.2618096 *
16 H55 6.0859469 4.0815915 5.4874401 4.2718923
17 H57 7.9716808 5.7890378 7.2251378 5.7681469
18 H59 8.7034309 7.2152140 8.1997983 6.4567970
19 H61 10.2592373 7.9695634 9.4116028 7.8858566
20 H63 12.4730683 10.1058037 11.5571169 10.0212996
21 H65 13.8533179 11.8942932 13.0905646 11.4117623
22 H38 14.8553995 12.4284515 13.8875733 12.3541659
23 H85 7.0264814 6.1476075 6.7992949 5.0299054
24 H87 5.4355564 4.5629800 5.0582376 3.2922418
25 H89 5.7150228 5.5484918 6.0043709 4.3375935
26 H91 12.3280573 10.6992425 11.7242456 9.9934653
27 H93 10.8400599 9.1311294 10.1038740 8.3885511
28 H95 10.8446047 9.5333575 10.4778911 8.7199979
29 C1 2.1771231 * 2.1888458 * 2.1719911 * 2.2083569 *
30 C4 4.5897373 4.2844408 4.8786485 5.0119715
31 C18 5.7787196 4.8834366 5.9347655 5.2757108
32 C32 16.1476069 13.9097966 15.2492001 13.6380676
33 C2 2.7713964 * 2.7579718 * 2.6583438 * 3.4616825
34 C3 3.5894449 4.0899220 4.1381727 4.7171764
35 C16 1.1015135 * 3.4740602 2.7740527 * 2.7415805 *
36 C17 2.7131853 * 1.1008929 * 1.1011644 * 1.1006678 *
37 H41 3.6918433 2.4025766 * 2.7914759 * 3.6445529
38 H43 2.4518515 * 3.2107844 2.4892275 * 3.7387959
39 H45 4.3392254 4.7778657 4.7630997 5.5968232
40 H47 3.2591026 4.7186997 4.4853799 4.9718634
41 H49 5.3640271 4.3588428 5.1963501 5.4261724
42 H51 5.2735587 5.3592491 5.8884225 5.9603943
43 H67 1.7832352 * 4.3467241 3.7677674 3.7836654
44 H69 1.7718094 * 3.7886363 3.1947792 2.5780686 *
45 H71 0.0000000 3.7506536 2.5270326 * 3.0099031
46 H73 3.7506536 0.0000000 1.7795305 * 1.7805141 *
47 H75 2.5270326 * 1.7795305 * 0.0000000 1.7716338 *
48 H77 3.0099031 1.7805141 * 1.7716338 * 0.0000000
49 H79 6.2576410 5.7979849 6.7062804 6.1815631
50 H81 6.5151685 4.9913395 6.2871227 5.6585340
51 H83 5.9535333 5.1566095 6.1900210 5.2372040
52 C30 17.2515211 14.8501703 16.2750787 14.7180126
53 H10 16.3399212 14.3160652 15.5992023 13.9426789
54 H10 16.2375347 13.9679536 15.2571218 13.6472540
55 C31 18.6317879 16.2800615 17.6706783 16.0924661
56 H11 17.1586399 14.5670948 16.0361251 14.5373896
57 H11 17.2297800 14.8725508 16.3347422 14.7890475
58 C32 19.7645085 17.2829797 18.7409708 17.2102660
59 H11 18.8000704 16.6296524 17.9749998 16.3527100
60 H11 18.7391625 16.3623760 17.7094287 16.1305833
61 H12 20.7362134 18.2924362 19.7258960 18.1782560
62 H12 19.7986925 17.3549643 18.8455330 17.3236703
63 H12 19.7416733 17.0982221 18.5916270 17.1137294
H79 H81 H83 C30
1 C5 2.1410432 * 2.1540816 * 2.1826672 * 14.6713329
2 C6 3.3531309 3.1351595 2.7474483 * 14.4953678
3 C7 3.9583794 3.5360292 2.6783771 * 13.3417062
4 C8 4.1056186 3.3024574 2.4933301 * 12.0104854
5 C9 5.2960256 4.5319751 3.5498889 10.9885479
6 C10 5.8445544 4.8612227 4.1214545 9.6581203
7 C11 7.1359635 6.2039550 5.4023299 8.5557007
8 C12 7.8944961 6.8460249 6.2533571 7.2315068
9 C13 9.2369324 8.2396147 7.5873609 6.1529319
10 C14 10.0239723 8.9449748 8.4736738 4.8395072
11 C15 11.3701484 10.3234684 9.8163506 3.7246356
12 C19 6.2411107 5.7528240 4.5365373 11.5251635
13 C20 9.9563737 9.1026804 8.2301399 6.6846175
14 NZ 12.2065551 11.1092827 10.7362800 2.4524307 *
15 H53 4.8483926 4.6067855 3.5750305 13.6553012
16 H55 3.6863392 2.5163314 * 2.2118169 * 11.7532839
17 H57 5.4409770 4.2518398 3.8562120 9.5464423
18 H59 7.7172075 6.9340838 5.9427212 8.8643037
19 H61 7.5761480 6.4019880 6.0582734 7.1334105
20 H63 9.6522219 8.4870725 8.2066026 4.8848704
21 H65 11.9034525 10.9326094 10.2852862 4.0898057
22 H38 11.9207970 10.7653479 10.5369000 2.5133223 *
23 H85 7.1648413 6.6371802 5.4180347 10.8188667
24 H87 6.6397870 6.0989003 5.0381841 12.1950833
25 H89 5.9382829 5.7684315 4.3149112 12.2040015
26 H91 10.9818427 10.1404872 9.2698913 6.0511985
27 H93 10.0944746 9.1819750 8.3367274 7.3184510
28 H95 9.5216928 8.8446952 7.7926812 7.4419421
29 C1 4.6333429 4.5184438 4.2650429 15.6833719
30 C4 2.5985247 * 2.9559235 * 3.4486510 15.9986638
31 C18 1.1003055 * 1.1044563 * 1.0966798 * 13.7429490
32 C32 13.6230560 12.5565741 12.1420065 1.5176987 *
33 C2 4.8087145 4.7656066 4.9673944 16.7409704
34 C3 3.9912444 4.3905654 4.6506818 17.1308955
35 C16 5.2507350 5.5390912 4.8717854 16.3946574
36 C17 5.8167145 5.3129104 5.1637341 15.3209159
37 H41 5.0190024 4.6249175 5.1655893 16.4371409
38 H43 5.8325706 5.8663187 6.0001878 17.6491553
39 H45 4.6620580 5.0564742 5.5535519 17.9817165
40 H47 4.1692923 4.9148278 4.8198988 17.5373223
41 H49 2.9857216 * 2.8588070 * 3.8843475 15.8958048
42 H51 2.2109676 * 3.1430056 3.5370053 16.3198869
43 H67 4.8376229 5.4674795 4.7329569 16.8265864
44 H69 5.5340547 5.7785095 4.8330309 15.7840651
45 H71 6.2576410 6.5151685 5.9535333 17.2515211
46 H73 5.7979849 4.9913395 5.1566095 14.8501703
47 H75 6.7062804 6.2871227 6.1900210 16.2750787
48 H77 6.1815631 5.6585340 5.2372040 14.7180126
49 H79 0.0000000 1.7617187 * 1.7821722 * 14.3850446
50 H81 1.7617187 * 0.0000000 1.7794386 * 13.2644103
51 H83 1.7821722 * 1.7794386 * 0.0000000 13.0026832
52 C30 14.3850446 13.2644103 13.0026832 0.0000000
53 H10 13.7755939 12.8276343 12.2848993 2.1626787 *
54 H10 14.1137645 13.0048659 12.5725288 2.1638085 *
55 C31 15.8548918 14.7639458 14.4567501 1.5236787 *
56 H11 14.3533754 13.1283136 12.9942479 1.1048683 *
57 H11 13.9911606 12.9214033 12.6874582 1.1051572 *
58 C32 16.7117970 15.5825982 15.4009807 2.5339554 *
59 H11 15.9861359 14.9951199 14.5770340 2.1550065 *
60 H11 16.3060653 15.1764958 14.8471118 2.1560797 *
61 H12 17.7553255 16.6460444 16.4273436 3.4903559
62 H12 16.4264929 15.3444522 15.1887636 2.8076785 *
63 H12 16.7416623 15.5243503 15.4514160 2.8093931 *
H10 H10 C31 H11
1 C5 14.0443360 14.1443433 16.1460677 14.5570702
2 C6 13.7792104 13.7766700 15.9436779 14.3780098
3 C7 12.5242398 12.5167645 14.7598582 13.2657615
4 C8 11.2476558 11.2523776 13.4414298 11.9306042
5 C9 10.0862541 10.0833536 12.3729342 10.9657938
6 C10 8.8498521 8.8521447 11.0663035 9.6209014
7 C11 7.6048302 7.6014923 9.9090694 8.5856873
8 C12 6.4173114 6.4194713 8.6199009 7.2443339
9 C13 5.1481133 5.1444908 7.4584550 6.2651347
10 C14 4.0981227 4.1000333 6.2120854 4.9234739
11 C15 2.7810712 * 2.7763986 * 4.9811411 3.9629293
12 C19 10.4051589 10.3899044 12.8247024 11.5741502
13 C20 5.3046021 5.2867716 7.8027432 6.9201626
14 NZ 2.0960364 * 2.0960052 * 3.8143822 2.6958030 *
15 H53 12.7091384 12.6768318 15.0289806 13.6158644
16 H55 11.1574810 11.1723289 13.2230424 11.6231838
17 H57 8.9493597 8.9611395 11.0080234 9.4424870
18 H59 7.7026680 7.6904728 10.1298697 8.9651305
19 H61 6.6069794 6.6177312 8.5951418 7.0548137
20 H63 4.5661094 4.5760095 6.3603253 4.8290045
21 H65 2.6679462 * 2.6526308 * 5.1049288 4.4652277
22 H38 2.8387104 * 2.8487376 * 4.0217836 2.5095199 *
23 H85 9.5912567 9.5684699 12.0607747 10.9160303
24 H87 11.1303215 10.9712646 13.4860492 12.1802168
25 H89 10.9837730 11.1092414 13.4869335 12.3229381
26 H91 4.4942753 4.5003378 7.0348511 6.3865557
27 H93 6.0512555 5.7526072 8.4108037 7.4430526
28 H95 5.9039627 6.1332200 8.5324726 7.7727899
29 C1 14.9521401 14.8431326 17.1155513 15.5316934
30 C4 15.4493059 15.5451586 17.4880814 15.8510164
31 C18 13.1428146 13.3751116 15.2204076 13.6728949
32 C32 1.1030609 * 1.1030176 * 2.5281825 * 2.1517610 *
33 C2 16.1346484 16.0131062 18.2031540 16.5370260
34 C3 16.5198590 16.5421266 18.6080510 16.9724817
35 C16 15.4835365 15.4512881 17.7867441 16.3257889
36 C17 14.6428856 14.3597565 16.7304163 15.1036677
37 H41 15.9649042 15.7650819 17.9133090 16.1660289
38 H43 17.0124184 16.8440063 19.0980470 17.4372716
39 H45 17.4468567 17.4513311 19.4718044 17.7892061
40 H47 16.8046027 16.8997990 18.9945501 17.4412710
41 H49 15.4950961 15.5318777 17.4029770 15.6821413
42 H51 15.7440561 15.9551794 17.8047077 16.2200606
43 H67 15.8866306 15.9648116 18.2252761 16.7992460
44 H69 14.7708544 14.7549842 17.1410496 15.7607438
45 H71 16.3399212 16.2375347 18.6317879 17.1586399
46 H73 14.3160652 13.9679536 16.2800615 14.5670948
47 H75 15.5992023 15.2571218 17.6706783 16.0361251
48 H77 13.9426789 13.6472540 16.0924661 14.5373896
49 H79 13.7755939 14.1137645 15.8548918 14.3533754
50 H81 12.8276343 13.0048659 14.7639458 13.1283136
51 H83 12.2848993 12.5725288 14.4567501 12.9942479
52 C30 2.1626787 * 2.1638085 * 1.5236787 * 1.1048683 *
53 H10 0.0000000 1.7791910 * 2.7689932 * 3.0726171
54 H10 1.7791910 * 0.0000000 2.7894947 * 2.5012235 *
55 C31 2.7689932 * 2.7894947 * 0.0000000 2.1615498 *
56 H11 3.0726171 2.5012235 * 2.1615498 * 0.0000000
57 H11 2.5127551 * 3.0723016 2.1600349 * 1.7736053 *
58 C32 4.1864396 4.2026247 1.5205152 * 2.7710328 *
59 H11 2.5312913 * 3.1137715 1.1040483 * 3.0715137
60 H11 3.0870968 2.5578711 * 1.1040458 * 2.5123861 *
61 H12 4.8631648 4.8858439 2.1738178 * 3.7802850
62 H12 4.4162683 4.7716926 2.1782367 * 3.1403914
63 H12 4.7601535 4.4270904 2.1785779 * 2.5923277 *
H11 C32 H11 H11
1 C5 14.4302587 17.0832094 16.3480988 16.4633455
2 C6 14.3520408 16.9589898 16.1491009 16.1759164
3 C7 13.2458226 15.8362301 14.9362886 14.9577293
4 C8 11.8986624 14.4956398 13.6323158 13.6638703
5 C9 10.9430754 13.5054575 12.5242182 12.5477680
6 C10 9.5925099 12.1641101 11.2465955 11.2744485
7 C11 8.5648620 11.0846691 10.0497841 10.0711618
8 C12 7.2174143 9.7514836 8.8021582 8.8277812
9 C13 6.2469829 8.6865284 7.5904335 7.6088788
10 C14 4.8985573 7.3687306 6.4178576 6.4402625
11 C15 3.9490600 6.2473040 5.1401554 5.1540686
12 C19 11.5656949 14.0590566 12.9065605 12.9178856
13 C20 6.9191415 9.1680784 7.8125114 7.8168992
14 NZ 2.6765087 * 4.9862622 4.0957075 4.1113079
15 H53 13.6207546 16.1749621 15.1704285 15.1699229
16 H55 11.5795112 14.1903774 13.4598819 13.5010429
17 H57 9.4024338 12.0019468 11.2460938 11.2831388
18 H59 8.9551217 11.3957230 10.2039780 10.2164111
19 H61 7.0160572 9.5975514 8.8526976 8.8868819
20 H63 4.7905622 7.3440137 6.6655039 6.6964308
21 H65 4.4651642 6.5073073 5.1261857 5.1294354
22 H38 2.4678243 * 4.9416216 4.4367711 4.4628470
23 H85 10.9159969 13.3476532 12.1078619 12.1116264
24 H87 12.3014613 14.7243622 13.6179473 13.5129255
25 H89 12.1885257 14.7314177 13.4984031 13.6230098
26 H91 6.3722372 8.4600774 6.9780319 6.9943486
27 H93 7.6615576 9.7803363 8.4991297 8.3072874
28 H95 7.5793918 9.9050170 8.4328832 8.6096390
29 C1 15.6079849 18.1607779 17.3446977 17.2803406
30 C4 15.7265092 18.3741123 17.7128317 17.8266731
31 C18 13.4157923 16.1103875 15.3898324 15.6169844
32 C32 2.1504514 * 3.8866886 2.7509030 * 2.7544227 *
33 C2 16.6253534 19.1786143 18.4741511 18.3990175
34 C3 16.9209202 19.5443876 18.8368527 18.8867929
35 C16 16.3302519 18.9041045 17.9375293 17.9373917
36 C17 15.3456228 17.7921972 17.0197788 16.8070146
37 H41 16.3305622 18.8359548 18.2453710 18.1029041
38 H43 17.5710931 20.0987141 19.3724217 19.2556874
39 H45 17.7542016 20.3654296 19.7280034 19.7631903
40 H47 17.3202784 19.9763259 19.1651394 19.2778385
41 H49 15.6139776 18.2211296 17.6871407 17.7507785
42 H51 15.9820782 18.6687851 17.9853740 18.1998002
43 H67 16.6988027 19.3269230 18.3361647 18.4310850
44 H69 15.7509793 18.3085010 17.2537060 17.2664588
45 H71 17.2297800 19.7645085 18.8000704 18.7391625
46 H73 14.8725508 17.2829797 16.6296524 16.3623760
47 H75 16.3347422 18.7409708 17.9749998 17.7094287
48 H77 14.7890475 17.2102660 16.3527100 16.1305833
49 H79 13.9911606 16.7117970 15.9861359 16.3060653
50 H81 12.9214033 15.5825982 14.9951199 15.1764958
51 H83 12.6874582 15.4009807 14.5770340 14.8471118
52 C30 1.1051572 * 2.5339554 * 2.1550065 * 2.1560797 *
53 H10 2.5127551 * 4.1864396 2.5312913 * 3.0870968
54 H10 3.0723016 4.2026247 3.1137715 2.5578711 *
55 C31 2.1600349 * 1.5205152 * 1.1040483 * 1.1040458 *
56 H11 1.7736053 * 2.7710328 * 3.0715137 2.5123861 *
57 H11 0.0000000 2.7680334 * 2.5095354 * 3.0713159
58 C32 2.7680334 * 0.0000000 2.1598200 * 2.1601540 *
59 H11 2.5095354 * 2.1598200 * 0.0000000 1.7640180 *
60 H11 3.0713159 2.1601540 * 1.7640180 * 0.0000000
61 H12 3.7765972 1.0991050 * 2.4992972 * 2.5001430 *
62 H12 2.5869766 * 1.1014712 * 2.5279889 * 3.0869011
63 H12 3.1397060 1.1013760 * 3.0868561 2.5285918 *
H12 H12 H12
1 C5 18.1237496 16.9299769 17.0434076
2 C6 17.9778488 16.8901084 16.9172049
3 C7 16.8316775 15.8088082 15.8304827
4 C8 15.4988229 14.4563851 14.4876289
5 C9 14.4746709 13.5212705 13.5445062
6 C10 13.1477091 12.1649335 12.1921316
7 C11 12.0301973 11.1437967 11.1644607
8 C12 10.7170546 9.7932226 9.8176603
9 C13 9.5994588 8.8041203 8.8213476
10 C14 8.3176107 7.4587320 7.4793533
11 C15 7.1316251 6.4322593 6.4446014
12 C19 14.9728147 14.1441155 14.1557739
13 C20 9.9765245 9.3883632 9.3931990
14 NZ 5.9180958 5.1490327 5.1626519
15 H53 17.1394790 16.1987245 16.1995051
16 H55 15.2226576 14.1001332 14.1409791
17 H57 13.0240089 11.9409113 11.9773147
18 H59 12.2869991 11.5173968 11.5297179
19 H61 10.6135528 9.5635183 9.5966360
20 H63 8.3608290 7.3339774 7.3635050
21 H65 7.2775101 6.7945717 6.7981172
22 H38 5.9656565 4.9697879 4.9943859
23 H85 14.2247534 13.4773692 13.4820047
24 H87 15.6333645 14.8642388 14.7685596
25 H89 15.6351696 14.7702801 14.8863832
26 H91 9.2003966 8.7379789 8.7522210
27 H93 10.5742953 10.0870027 9.9257645
28 H95 10.6971790 10.0564842 10.2074794
29 C1 19.1688773 18.1491140 18.0883884
30 C4 19.4282736 18.1908409 18.3038165
31 C18 17.1554132 15.8852122 16.1083340
32 C32 4.6966568 4.2170923 4.2203681
33 C2 20.2105282 19.1312117 19.0593419
34 C3 20.5882990 19.4140462 19.4641341
35 C16 19.8834624 18.9015305 18.9026644
36 C17 18.7854451 17.8664075 17.6634785
37 H41 19.8799711 18.7961941 18.6580693
38 H43 21.1214161 20.0836057 19.9713870
39 H45 21.4207602 20.2181328 20.2539770
40 H47 21.0051339 19.8395298 19.9505330
41 H49 19.2910295 18.0286910 18.0928362
42 H51 19.7219053 18.4271112 18.6393281
43 H67 20.3115224 19.2690782 19.3614048
44 H69 19.2629514 18.3328861 18.3462480
45 H71 20.7362134 19.7986925 19.7416733
46 H73 18.2924362 17.3549643 17.0982221
47 H75 19.7258960 18.8455330 18.5916270
48 H77 18.1782560 17.3236703 17.1137294
49 H79 17.7553255 16.4264929 16.7416623
50 H81 16.6460444 15.3444522 15.5243503
51 H83 16.4273436 15.1887636 15.4514160
52 C30 3.4903559 2.8076785 * 2.8093931 *
53 H10 4.8631648 4.4162683 4.7601535
54 H10 4.8858439 4.7716926 4.4270904
55 C31 2.1738178 * 2.1782367 * 2.1785779 *
56 H11 3.7802850 3.1403914 2.5923277 *
57 H11 3.7765972 2.5869766 * 3.1397060
58 C32 1.0991050 * 1.1014712 * 1.1013760 *
59 H11 2.4992972 * 2.5279889 * 3.0868561
60 H11 2.5001430 * 3.0869011 2.5285918 *
61 H12 0.0000000 1.7753286 * 1.7753654 *
62 H12 1.7753286 * 0.0000000 1.7780818 *
63 H12 1.7753654 * 1.7780818 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
C5
1 S 1 6665.000000 0.363584 ( 0.000692)
1 S 2 1000.000000 0.674986 ( 0.005329)
1 S 3 228.000000 1.131620 ( 0.027077)
1 S 4 64.710000 1.653009 ( 0.101718)
1 S 5 21.060000 1.923821 ( 0.274740)
1 S 6 7.495000 1.447278 ( 0.448564)
1 S 7 2.797000 0.439163 ( 0.285074)
1 S 8 0.521500 0.006646 ( 0.015204)
2 S 9 6665.000000 -0.154180 ( -0.000146)
2 S 10 1000.000000 -0.293785 ( -0.001154)
2 S 11 228.000000 -0.480896 ( -0.005725)
2 S 12 64.710000 -0.761434 ( -0.023312)
2 S 13 21.060000 -0.900104 ( -0.063955)
2 S 14 7.495000 -0.972611 ( -0.149981)
2 S 15 2.797000 -0.394042 ( -0.127262)
2 S 16 0.521500 0.478394 ( 0.544529)
3 S 17 0.159600 0.179964 ( 1.000000)
4 P 18 9.439000 1.343737 ( 0.038109)
4 P 19 2.002000 1.063168 ( 0.209480)
4 P 20 0.545600 0.508232 ( 0.508557)
5 P 21 0.151700 0.134950 ( 1.000000)
6 D 22 0.550000 0.578155 ( 1.000000)
C6
7 S 23 6665.000000 0.363584 ( 0.000692)
7 S 24 1000.000000 0.674986 ( 0.005329)
7 S 25 228.000000 1.131620 ( 0.027077)
7 S 26 64.710000 1.653009 ( 0.101718)
7 S 27 21.060000 1.923821 ( 0.274740)
7 S 28 7.495000 1.447278 ( 0.448564)
7 S 29 2.797000 0.439163 ( 0.285074)
7 S 30 0.521500 0.006646 ( 0.015204)
8 S 31 6665.000000 -0.154180 ( -0.000146)
8 S 32 1000.000000 -0.293785 ( -0.001154)
8 S 33 228.000000 -0.480896 ( -0.005725)
8 S 34 64.710000 -0.761434 ( -0.023312)
8 S 35 21.060000 -0.900104 ( -0.063955)
8 S 36 7.495000 -0.972611 ( -0.149981)
8 S 37 2.797000 -0.394042 ( -0.127262)
8 S 38 0.521500 0.478394 ( 0.544529)
9 S 39 0.159600 0.179964 ( 1.000000)
10 P 40 9.439000 1.343737 ( 0.038109)
10 P 41 2.002000 1.063168 ( 0.209480)
10 P 42 0.545600 0.508232 ( 0.508557)
11 P 43 0.151700 0.134950 ( 1.000000)
12 D 44 0.550000 0.578155 ( 1.000000)
C7
13 S 45 6665.000000 0.363584 ( 0.000692)
13 S 46 1000.000000 0.674986 ( 0.005329)
13 S 47 228.000000 1.131620 ( 0.027077)
13 S 48 64.710000 1.653009 ( 0.101718)
13 S 49 21.060000 1.923821 ( 0.274740)
13 S 50 7.495000 1.447278 ( 0.448564)
13 S 51 2.797000 0.439163 ( 0.285074)
13 S 52 0.521500 0.006646 ( 0.015204)
14 S 53 6665.000000 -0.154180 ( -0.000146)
14 S 54 1000.000000 -0.293785 ( -0.001154)
14 S 55 228.000000 -0.480896 ( -0.005725)
14 S 56 64.710000 -0.761434 ( -0.023312)
14 S 57 21.060000 -0.900104 ( -0.063955)
14 S 58 7.495000 -0.972611 ( -0.149981)
14 S 59 2.797000 -0.394042 ( -0.127262)
14 S 60 0.521500 0.478394 ( 0.544529)
15 S 61 0.159600 0.179964 ( 1.000000)
16 P 62 9.439000 1.343737 ( 0.038109)
16 P 63 2.002000 1.063168 ( 0.209480)
16 P 64 0.545600 0.508232 ( 0.508557)
17 P 65 0.151700 0.134950 ( 1.000000)
18 D 66 0.550000 0.578155 ( 1.000000)
C8
19 S 67 6665.000000 0.363584 ( 0.000692)
19 S 68 1000.000000 0.674986 ( 0.005329)
19 S 69 228.000000 1.131620 ( 0.027077)
19 S 70 64.710000 1.653009 ( 0.101718)
19 S 71 21.060000 1.923821 ( 0.274740)
19 S 72 7.495000 1.447278 ( 0.448564)
19 S 73 2.797000 0.439163 ( 0.285074)
19 S 74 0.521500 0.006646 ( 0.015204)
20 S 75 6665.000000 -0.154180 ( -0.000146)
20 S 76 1000.000000 -0.293785 ( -0.001154)
20 S 77 228.000000 -0.480896 ( -0.005725)
20 S 78 64.710000 -0.761434 ( -0.023312)
20 S 79 21.060000 -0.900104 ( -0.063955)
20 S 80 7.495000 -0.972611 ( -0.149981)
20 S 81 2.797000 -0.394042 ( -0.127262)
20 S 82 0.521500 0.478394 ( 0.544529)
21 S 83 0.159600 0.179964 ( 1.000000)
22 P 84 9.439000 1.343737 ( 0.038109)
22 P 85 2.002000 1.063168 ( 0.209480)
22 P 86 0.545600 0.508232 ( 0.508557)
23 P 87 0.151700 0.134950 ( 1.000000)
24 D 88 0.550000 0.578155 ( 1.000000)
C9
25 S 89 6665.000000 0.363584 ( 0.000692)
25 S 90 1000.000000 0.674986 ( 0.005329)
25 S 91 228.000000 1.131620 ( 0.027077)
25 S 92 64.710000 1.653009 ( 0.101718)
25 S 93 21.060000 1.923821 ( 0.274740)
25 S 94 7.495000 1.447278 ( 0.448564)
25 S 95 2.797000 0.439163 ( 0.285074)
25 S 96 0.521500 0.006646 ( 0.015204)
26 S 97 6665.000000 -0.154180 ( -0.000146)
26 S 98 1000.000000 -0.293785 ( -0.001154)
26 S 99 228.000000 -0.480896 ( -0.005725)
26 S 100 64.710000 -0.761434 ( -0.023312)
26 S 101 21.060000 -0.900104 ( -0.063955)
26 S 102 7.495000 -0.972611 ( -0.149981)
26 S 103 2.797000 -0.394042 ( -0.127262)
26 S 104 0.521500 0.478394 ( 0.544529)
27 S 105 0.159600 0.179964 ( 1.000000)
28 P 106 9.439000 1.343737 ( 0.038109)
28 P 107 2.002000 1.063168 ( 0.209480)
28 P 108 0.545600 0.508232 ( 0.508557)
29 P 109 0.151700 0.134950 ( 1.000000)
30 D 110 0.550000 0.578155 ( 1.000000)
C10
31 S 111 6665.000000 0.363584 ( 0.000692)
31 S 112 1000.000000 0.674986 ( 0.005329)
31 S 113 228.000000 1.131620 ( 0.027077)
31 S 114 64.710000 1.653009 ( 0.101718)
31 S 115 21.060000 1.923821 ( 0.274740)
31 S 116 7.495000 1.447278 ( 0.448564)
31 S 117 2.797000 0.439163 ( 0.285074)
31 S 118 0.521500 0.006646 ( 0.015204)
32 S 119 6665.000000 -0.154180 ( -0.000146)
32 S 120 1000.000000 -0.293785 ( -0.001154)
32 S 121 228.000000 -0.480896 ( -0.005725)
32 S 122 64.710000 -0.761434 ( -0.023312)
32 S 123 21.060000 -0.900104 ( -0.063955)
32 S 124 7.495000 -0.972611 ( -0.149981)
32 S 125 2.797000 -0.394042 ( -0.127262)
32 S 126 0.521500 0.478394 ( 0.544529)
33 S 127 0.159600 0.179964 ( 1.000000)
34 P 128 9.439000 1.343737 ( 0.038109)
34 P 129 2.002000 1.063168 ( 0.209480)
34 P 130 0.545600 0.508232 ( 0.508557)
35 P 131 0.151700 0.134950 ( 1.000000)
36 D 132 0.550000 0.578155 ( 1.000000)
C11
37 S 133 6665.000000 0.363584 ( 0.000692)
37 S 134 1000.000000 0.674986 ( 0.005329)
37 S 135 228.000000 1.131620 ( 0.027077)
37 S 136 64.710000 1.653009 ( 0.101718)
37 S 137 21.060000 1.923821 ( 0.274740)
37 S 138 7.495000 1.447278 ( 0.448564)
37 S 139 2.797000 0.439163 ( 0.285074)
37 S 140 0.521500 0.006646 ( 0.015204)
38 S 141 6665.000000 -0.154180 ( -0.000146)
38 S 142 1000.000000 -0.293785 ( -0.001154)
38 S 143 228.000000 -0.480896 ( -0.005725)
38 S 144 64.710000 -0.761434 ( -0.023312)
38 S 145 21.060000 -0.900104 ( -0.063955)
38 S 146 7.495000 -0.972611 ( -0.149981)
38 S 147 2.797000 -0.394042 ( -0.127262)
38 S 148 0.521500 0.478394 ( 0.544529)
39 S 149 0.159600 0.179964 ( 1.000000)
40 P 150 9.439000 1.343737 ( 0.038109)
40 P 151 2.002000 1.063168 ( 0.209480)
40 P 152 0.545600 0.508232 ( 0.508557)
41 P 153 0.151700 0.134950 ( 1.000000)
42 D 154 0.550000 0.578155 ( 1.000000)
C12
43 S 155 6665.000000 0.363584 ( 0.000692)
43 S 156 1000.000000 0.674986 ( 0.005329)
43 S 157 228.000000 1.131620 ( 0.027077)
43 S 158 64.710000 1.653009 ( 0.101718)
43 S 159 21.060000 1.923821 ( 0.274740)
43 S 160 7.495000 1.447278 ( 0.448564)
43 S 161 2.797000 0.439163 ( 0.285074)
43 S 162 0.521500 0.006646 ( 0.015204)
44 S 163 6665.000000 -0.154180 ( -0.000146)
44 S 164 1000.000000 -0.293785 ( -0.001154)
44 S 165 228.000000 -0.480896 ( -0.005725)
44 S 166 64.710000 -0.761434 ( -0.023312)
44 S 167 21.060000 -0.900104 ( -0.063955)
44 S 168 7.495000 -0.972611 ( -0.149981)
44 S 169 2.797000 -0.394042 ( -0.127262)
44 S 170 0.521500 0.478394 ( 0.544529)
45 S 171 0.159600 0.179964 ( 1.000000)
46 P 172 9.439000 1.343737 ( 0.038109)
46 P 173 2.002000 1.063168 ( 0.209480)
46 P 174 0.545600 0.508232 ( 0.508557)
47 P 175 0.151700 0.134950 ( 1.000000)
48 D 176 0.550000 0.578155 ( 1.000000)
C13
49 S 177 6665.000000 0.363584 ( 0.000692)
49 S 178 1000.000000 0.674986 ( 0.005329)
49 S 179 228.000000 1.131620 ( 0.027077)
49 S 180 64.710000 1.653009 ( 0.101718)
49 S 181 21.060000 1.923821 ( 0.274740)
49 S 182 7.495000 1.447278 ( 0.448564)
49 S 183 2.797000 0.439163 ( 0.285074)
49 S 184 0.521500 0.006646 ( 0.015204)
50 S 185 6665.000000 -0.154180 ( -0.000146)
50 S 186 1000.000000 -0.293785 ( -0.001154)
50 S 187 228.000000 -0.480896 ( -0.005725)
50 S 188 64.710000 -0.761434 ( -0.023312)
50 S 189 21.060000 -0.900104 ( -0.063955)
50 S 190 7.495000 -0.972611 ( -0.149981)
50 S 191 2.797000 -0.394042 ( -0.127262)
50 S 192 0.521500 0.478394 ( 0.544529)
51 S 193 0.159600 0.179964 ( 1.000000)
52 P 194 9.439000 1.343737 ( 0.038109)
52 P 195 2.002000 1.063168 ( 0.209480)
52 P 196 0.545600 0.508232 ( 0.508557)
53 P 197 0.151700 0.134950 ( 1.000000)
54 D 198 0.550000 0.578155 ( 1.000000)
C14
55 S 199 6665.000000 0.363584 ( 0.000692)
55 S 200 1000.000000 0.674986 ( 0.005329)
55 S 201 228.000000 1.131620 ( 0.027077)
55 S 202 64.710000 1.653009 ( 0.101718)
55 S 203 21.060000 1.923821 ( 0.274740)
55 S 204 7.495000 1.447278 ( 0.448564)
55 S 205 2.797000 0.439163 ( 0.285074)
55 S 206 0.521500 0.006646 ( 0.015204)
56 S 207 6665.000000 -0.154180 ( -0.000146)
56 S 208 1000.000000 -0.293785 ( -0.001154)
56 S 209 228.000000 -0.480896 ( -0.005725)
56 S 210 64.710000 -0.761434 ( -0.023312)
56 S 211 21.060000 -0.900104 ( -0.063955)
56 S 212 7.495000 -0.972611 ( -0.149981)
56 S 213 2.797000 -0.394042 ( -0.127262)
56 S 214 0.521500 0.478394 ( 0.544529)
57 S 215 0.159600 0.179964 ( 1.000000)
58 P 216 9.439000 1.343737 ( 0.038109)
58 P 217 2.002000 1.063168 ( 0.209480)
58 P 218 0.545600 0.508232 ( 0.508557)
59 P 219 0.151700 0.134950 ( 1.000000)
60 D 220 0.550000 0.578155 ( 1.000000)
C15
61 S 221 6665.000000 0.363584 ( 0.000692)
61 S 222 1000.000000 0.674986 ( 0.005329)
61 S 223 228.000000 1.131620 ( 0.027077)
61 S 224 64.710000 1.653009 ( 0.101718)
61 S 225 21.060000 1.923821 ( 0.274740)
61 S 226 7.495000 1.447278 ( 0.448564)
61 S 227 2.797000 0.439163 ( 0.285074)
61 S 228 0.521500 0.006646 ( 0.015204)
62 S 229 6665.000000 -0.154180 ( -0.000146)
62 S 230 1000.000000 -0.293785 ( -0.001154)
62 S 231 228.000000 -0.480896 ( -0.005725)
62 S 232 64.710000 -0.761434 ( -0.023312)
62 S 233 21.060000 -0.900104 ( -0.063955)
62 S 234 7.495000 -0.972611 ( -0.149981)
62 S 235 2.797000 -0.394042 ( -0.127262)
62 S 236 0.521500 0.478394 ( 0.544529)
63 S 237 0.159600 0.179964 ( 1.000000)
64 P 238 9.439000 1.343737 ( 0.038109)
64 P 239 2.002000 1.063168 ( 0.209480)
64 P 240 0.545600 0.508232 ( 0.508557)
65 P 241 0.151700 0.134950 ( 1.000000)
66 D 242 0.550000 0.578155 ( 1.000000)
C19
67 S 243 6665.000000 0.363584 ( 0.000692)
67 S 244 1000.000000 0.674986 ( 0.005329)
67 S 245 228.000000 1.131620 ( 0.027077)
67 S 246 64.710000 1.653009 ( 0.101718)
67 S 247 21.060000 1.923821 ( 0.274740)
67 S 248 7.495000 1.447278 ( 0.448564)
67 S 249 2.797000 0.439163 ( 0.285074)
67 S 250 0.521500 0.006646 ( 0.015204)
68 S 251 6665.000000 -0.154180 ( -0.000146)
68 S 252 1000.000000 -0.293785 ( -0.001154)
68 S 253 228.000000 -0.480896 ( -0.005725)
68 S 254 64.710000 -0.761434 ( -0.023312)
68 S 255 21.060000 -0.900104 ( -0.063955)
68 S 256 7.495000 -0.972611 ( -0.149981)
68 S 257 2.797000 -0.394042 ( -0.127262)
68 S 258 0.521500 0.478394 ( 0.544529)
69 S 259 0.159600 0.179964 ( 1.000000)
70 P 260 9.439000 1.343737 ( 0.038109)
70 P 261 2.002000 1.063168 ( 0.209480)
70 P 262 0.545600 0.508232 ( 0.508557)
71 P 263 0.151700 0.134950 ( 1.000000)
72 D 264 0.550000 0.578155 ( 1.000000)
C20
73 S 265 6665.000000 0.363584 ( 0.000692)
73 S 266 1000.000000 0.674986 ( 0.005329)
73 S 267 228.000000 1.131620 ( 0.027077)
73 S 268 64.710000 1.653009 ( 0.101718)
73 S 269 21.060000 1.923821 ( 0.274740)
73 S 270 7.495000 1.447278 ( 0.448564)
73 S 271 2.797000 0.439163 ( 0.285074)
73 S 272 0.521500 0.006646 ( 0.015204)
74 S 273 6665.000000 -0.154180 ( -0.000146)
74 S 274 1000.000000 -0.293785 ( -0.001154)
74 S 275 228.000000 -0.480896 ( -0.005725)
74 S 276 64.710000 -0.761434 ( -0.023312)
74 S 277 21.060000 -0.900104 ( -0.063955)
74 S 278 7.495000 -0.972611 ( -0.149981)
74 S 279 2.797000 -0.394042 ( -0.127262)
74 S 280 0.521500 0.478394 ( 0.544529)
75 S 281 0.159600 0.179964 ( 1.000000)
76 P 282 9.439000 1.343737 ( 0.038109)
76 P 283 2.002000 1.063168 ( 0.209480)
76 P 284 0.545600 0.508232 ( 0.508557)
77 P 285 0.151700 0.134950 ( 1.000000)
78 D 286 0.550000 0.578155 ( 1.000000)
NZ
79 S 287 9046.000000 0.462501 ( 0.000700)
79 S 288 1357.000000 0.858254 ( 0.005389)
79 S 289 309.300000 1.439804 ( 0.027406)
79 S 290 87.730000 2.107380 ( 0.103207)
79 S 291 28.560000 2.452811 ( 0.278723)
79 S 292 10.210000 1.824917 ( 0.448540)
79 S 293 3.838000 0.543460 ( 0.278238)
79 S 294 0.746600 0.008834 ( 0.015440)
80 S 295 9046.000000 -0.201622 ( -0.000153)
80 S 296 1357.000000 -0.383713 ( -0.001208)
80 S 297 309.300000 -0.627858 ( -0.005992)
80 S 298 87.730000 -0.999565 ( -0.024544)
80 S 299 28.560000 -1.184031 ( -0.067459)
80 S 300 10.210000 -1.282759 ( -0.158078)
80 S 301 3.838000 -0.474614 ( -0.121831)
80 S 302 0.746600 0.626463 ( 0.549003)
81 S 303 0.224800 0.232679 ( 1.000000)
82 P 304 13.550000 2.182837 ( 0.039919)
82 P 305 2.917000 1.741350 ( 0.217169)
82 P 306 0.797300 0.808698 ( 0.510319)
83 P 307 0.218500 0.212939 ( 1.000000)
84 D 308 0.817000 1.155575 ( 1.000000)
H53
85 S 309 13.010000 0.163548 ( 0.019685)
85 S 310 1.962000 0.277418 ( 0.137977)
85 S 311 0.444600 0.315749 ( 0.478148)
86 S 312 0.122000 0.147123 ( 1.000000)
87 P 313 0.727000 0.956881 ( 1.000000)
H55
88 S 314 13.010000 0.163548 ( 0.019685)
88 S 315 1.962000 0.277418 ( 0.137977)
88 S 316 0.444600 0.315749 ( 0.478148)
89 S 317 0.122000 0.147123 ( 1.000000)
90 P 318 0.727000 0.956881 ( 1.000000)
H57
91 S 319 13.010000 0.163548 ( 0.019685)
91 S 320 1.962000 0.277418 ( 0.137977)
91 S 321 0.444600 0.315749 ( 0.478148)
92 S 322 0.122000 0.147123 ( 1.000000)
93 P 323 0.727000 0.956881 ( 1.000000)
H59
94 S 324 13.010000 0.163548 ( 0.019685)
94 S 325 1.962000 0.277418 ( 0.137977)
94 S 326 0.444600 0.315749 ( 0.478148)
95 S 327 0.122000 0.147123 ( 1.000000)
96 P 328 0.727000 0.956881 ( 1.000000)
H61
97 S 329 13.010000 0.163548 ( 0.019685)
97 S 330 1.962000 0.277418 ( 0.137977)
97 S 331 0.444600 0.315749 ( 0.478148)
98 S 332 0.122000 0.147123 ( 1.000000)
99 P 333 0.727000 0.956881 ( 1.000000)
H63
100 S 334 13.010000 0.163548 ( 0.019685)
100 S 335 1.962000 0.277418 ( 0.137977)
100 S 336 0.444600 0.315749 ( 0.478148)
101 S 337 0.122000 0.147123 ( 1.000000)
102 P 338 0.727000 0.956881 ( 1.000000)
H65
103 S 339 13.010000 0.163548 ( 0.019685)
103 S 340 1.962000 0.277418 ( 0.137977)
103 S 341 0.444600 0.315749 ( 0.478148)
104 S 342 0.122000 0.147123 ( 1.000000)
105 P 343 0.727000 0.956881 ( 1.000000)
H38
106 S 344 13.010000 0.163548 ( 0.019685)
106 S 345 1.962000 0.277418 ( 0.137977)
106 S 346 0.444600 0.315749 ( 0.478148)
107 S 347 0.122000 0.147123 ( 1.000000)
108 P 348 0.727000 0.956881 ( 1.000000)
H85
109 S 349 13.010000 0.163548 ( 0.019685)
109 S 350 1.962000 0.277418 ( 0.137977)
109 S 351 0.444600 0.315749 ( 0.478148)
110 S 352 0.122000 0.147123 ( 1.000000)
111 P 353 0.727000 0.956881 ( 1.000000)
H87
112 S 354 13.010000 0.163548 ( 0.019685)
112 S 355 1.962000 0.277418 ( 0.137977)
112 S 356 0.444600 0.315749 ( 0.478148)
113 S 357 0.122000 0.147123 ( 1.000000)
114 P 358 0.727000 0.956881 ( 1.000000)
H89
115 S 359 13.010000 0.163548 ( 0.019685)
115 S 360 1.962000 0.277418 ( 0.137977)
115 S 361 0.444600 0.315749 ( 0.478148)
116 S 362 0.122000 0.147123 ( 1.000000)
117 P 363 0.727000 0.956881 ( 1.000000)
H91
118 S 364 13.010000 0.163548 ( 0.019685)
118 S 365 1.962000 0.277418 ( 0.137977)
118 S 366 0.444600 0.315749 ( 0.478148)
119 S 367 0.122000 0.147123 ( 1.000000)
120 P 368 0.727000 0.956881 ( 1.000000)
H93
121 S 369 13.010000 0.163548 ( 0.019685)
121 S 370 1.962000 0.277418 ( 0.137977)
121 S 371 0.444600 0.315749 ( 0.478148)
122 S 372 0.122000 0.147123 ( 1.000000)
123 P 373 0.727000 0.956881 ( 1.000000)
H95
124 S 374 13.010000 0.163548 ( 0.019685)
124 S 375 1.962000 0.277418 ( 0.137977)
124 S 376 0.444600 0.315749 ( 0.478148)
125 S 377 0.122000 0.147123 ( 1.000000)
126 P 378 0.727000 0.956881 ( 1.000000)
C1
127 S 379 6665.000000 0.363584 ( 0.000692)
127 S 380 1000.000000 0.674986 ( 0.005329)
127 S 381 228.000000 1.131620 ( 0.027077)
127 S 382 64.710000 1.653009 ( 0.101718)
127 S 383 21.060000 1.923821 ( 0.274740)
127 S 384 7.495000 1.447278 ( 0.448564)
127 S 385 2.797000 0.439163 ( 0.285074)
127 S 386 0.521500 0.006646 ( 0.015204)
128 S 387 6665.000000 -0.154180 ( -0.000146)
128 S 388 1000.000000 -0.293785 ( -0.001154)
128 S 389 228.000000 -0.480896 ( -0.005725)
128 S 390 64.710000 -0.761434 ( -0.023312)
128 S 391 21.060000 -0.900104 ( -0.063955)
128 S 392 7.495000 -0.972611 ( -0.149981)
128 S 393 2.797000 -0.394042 ( -0.127262)
128 S 394 0.521500 0.478394 ( 0.544529)
129 S 395 0.159600 0.179964 ( 1.000000)
130 P 396 9.439000 1.343737 ( 0.038109)
130 P 397 2.002000 1.063168 ( 0.209480)
130 P 398 0.545600 0.508232 ( 0.508557)
131 P 399 0.151700 0.134950 ( 1.000000)
132 D 400 0.550000 0.578155 ( 1.000000)
C4
133 S 401 6665.000000 0.363584 ( 0.000692)
133 S 402 1000.000000 0.674986 ( 0.005329)
133 S 403 228.000000 1.131620 ( 0.027077)
133 S 404 64.710000 1.653009 ( 0.101718)
133 S 405 21.060000 1.923821 ( 0.274740)
133 S 406 7.495000 1.447278 ( 0.448564)
133 S 407 2.797000 0.439163 ( 0.285074)
133 S 408 0.521500 0.006646 ( 0.015204)
134 S 409 6665.000000 -0.154180 ( -0.000146)
134 S 410 1000.000000 -0.293785 ( -0.001154)
134 S 411 228.000000 -0.480896 ( -0.005725)
134 S 412 64.710000 -0.761434 ( -0.023312)
134 S 413 21.060000 -0.900104 ( -0.063955)
134 S 414 7.495000 -0.972611 ( -0.149981)
134 S 415 2.797000 -0.394042 ( -0.127262)
134 S 416 0.521500 0.478394 ( 0.544529)
135 S 417 0.159600 0.179964 ( 1.000000)
136 P 418 9.439000 1.343737 ( 0.038109)
136 P 419 2.002000 1.063168 ( 0.209480)
136 P 420 0.545600 0.508232 ( 0.508557)
137 P 421 0.151700 0.134950 ( 1.000000)
138 D 422 0.550000 0.578155 ( 1.000000)
C18
139 S 423 6665.000000 0.363584 ( 0.000692)
139 S 424 1000.000000 0.674986 ( 0.005329)
139 S 425 228.000000 1.131620 ( 0.027077)
139 S 426 64.710000 1.653009 ( 0.101718)
139 S 427 21.060000 1.923821 ( 0.274740)
139 S 428 7.495000 1.447278 ( 0.448564)
139 S 429 2.797000 0.439163 ( 0.285074)
139 S 430 0.521500 0.006646 ( 0.015204)
140 S 431 6665.000000 -0.154180 ( -0.000146)
140 S 432 1000.000000 -0.293785 ( -0.001154)
140 S 433 228.000000 -0.480896 ( -0.005725)
140 S 434 64.710000 -0.761434 ( -0.023312)
140 S 435 21.060000 -0.900104 ( -0.063955)
140 S 436 7.495000 -0.972611 ( -0.149981)
140 S 437 2.797000 -0.394042 ( -0.127262)
140 S 438 0.521500 0.478394 ( 0.544529)
141 S 439 0.159600 0.179964 ( 1.000000)
142 P 440 9.439000 1.343737 ( 0.038109)
142 P 441 2.002000 1.063168 ( 0.209480)
142 P 442 0.545600 0.508232 ( 0.508557)
143 P 443 0.151700 0.134950 ( 1.000000)
144 D 444 0.550000 0.578155 ( 1.000000)
C32
145 S 445 6665.000000 0.363584 ( 0.000692)
145 S 446 1000.000000 0.674986 ( 0.005329)
145 S 447 228.000000 1.131620 ( 0.027077)
145 S 448 64.710000 1.653009 ( 0.101718)
145 S 449 21.060000 1.923821 ( 0.274740)
145 S 450 7.495000 1.447278 ( 0.448564)
145 S 451 2.797000 0.439163 ( 0.285074)
145 S 452 0.521500 0.006646 ( 0.015204)
146 S 453 6665.000000 -0.154180 ( -0.000146)
146 S 454 1000.000000 -0.293785 ( -0.001154)
146 S 455 228.000000 -0.480896 ( -0.005725)
146 S 456 64.710000 -0.761434 ( -0.023312)
146 S 457 21.060000 -0.900104 ( -0.063955)
146 S 458 7.495000 -0.972611 ( -0.149981)
146 S 459 2.797000 -0.394042 ( -0.127262)
146 S 460 0.521500 0.478394 ( 0.544529)
147 S 461 0.159600 0.179964 ( 1.000000)
148 P 462 9.439000 1.343737 ( 0.038109)
148 P 463 2.002000 1.063168 ( 0.209480)
148 P 464 0.545600 0.508232 ( 0.508557)
149 P 465 0.151700 0.134950 ( 1.000000)
150 D 466 0.550000 0.578155 ( 1.000000)
C2
151 S 467 6665.000000 0.363584 ( 0.000692)
151 S 468 1000.000000 0.674986 ( 0.005329)
151 S 469 228.000000 1.131620 ( 0.027077)
151 S 470 64.710000 1.653009 ( 0.101718)
151 S 471 21.060000 1.923821 ( 0.274740)
151 S 472 7.495000 1.447278 ( 0.448564)
151 S 473 2.797000 0.439163 ( 0.285074)
151 S 474 0.521500 0.006646 ( 0.015204)
152 S 475 6665.000000 -0.154180 ( -0.000146)
152 S 476 1000.000000 -0.293785 ( -0.001154)
152 S 477 228.000000 -0.480896 ( -0.005725)
152 S 478 64.710000 -0.761434 ( -0.023312)
152 S 479 21.060000 -0.900104 ( -0.063955)
152 S 480 7.495000 -0.972611 ( -0.149981)
152 S 481 2.797000 -0.394042 ( -0.127262)
152 S 482 0.521500 0.478394 ( 0.544529)
153 S 483 0.159600 0.179964 ( 1.000000)
154 P 484 9.439000 1.343737 ( 0.038109)
154 P 485 2.002000 1.063168 ( 0.209480)
154 P 486 0.545600 0.508232 ( 0.508557)
155 P 487 0.151700 0.134950 ( 1.000000)
156 D 488 0.550000 0.578155 ( 1.000000)
C3
157 S 489 6665.000000 0.363584 ( 0.000692)
157 S 490 1000.000000 0.674986 ( 0.005329)
157 S 491 228.000000 1.131620 ( 0.027077)
157 S 492 64.710000 1.653009 ( 0.101718)
157 S 493 21.060000 1.923821 ( 0.274740)
157 S 494 7.495000 1.447278 ( 0.448564)
157 S 495 2.797000 0.439163 ( 0.285074)
157 S 496 0.521500 0.006646 ( 0.015204)
158 S 497 6665.000000 -0.154180 ( -0.000146)
158 S 498 1000.000000 -0.293785 ( -0.001154)
158 S 499 228.000000 -0.480896 ( -0.005725)
158 S 500 64.710000 -0.761434 ( -0.023312)
158 S 501 21.060000 -0.900104 ( -0.063955)
158 S 502 7.495000 -0.972611 ( -0.149981)
158 S 503 2.797000 -0.394042 ( -0.127262)
158 S 504 0.521500 0.478394 ( 0.544529)
159 S 505 0.159600 0.179964 ( 1.000000)
160 P 506 9.439000 1.343737 ( 0.038109)
160 P 507 2.002000 1.063168 ( 0.209480)
160 P 508 0.545600 0.508232 ( 0.508557)
161 P 509 0.151700 0.134950 ( 1.000000)
162 D 510 0.550000 0.578155 ( 1.000000)
C16
163 S 511 6665.000000 0.363584 ( 0.000692)
163 S 512 1000.000000 0.674986 ( 0.005329)
163 S 513 228.000000 1.131620 ( 0.027077)
163 S 514 64.710000 1.653009 ( 0.101718)
163 S 515 21.060000 1.923821 ( 0.274740)
163 S 516 7.495000 1.447278 ( 0.448564)
163 S 517 2.797000 0.439163 ( 0.285074)
163 S 518 0.521500 0.006646 ( 0.015204)
164 S 519 6665.000000 -0.154180 ( -0.000146)
164 S 520 1000.000000 -0.293785 ( -0.001154)
164 S 521 228.000000 -0.480896 ( -0.005725)
164 S 522 64.710000 -0.761434 ( -0.023312)
164 S 523 21.060000 -0.900104 ( -0.063955)
164 S 524 7.495000 -0.972611 ( -0.149981)
164 S 525 2.797000 -0.394042 ( -0.127262)
164 S 526 0.521500 0.478394 ( 0.544529)
165 S 527 0.159600 0.179964 ( 1.000000)
166 P 528 9.439000 1.343737 ( 0.038109)
166 P 529 2.002000 1.063168 ( 0.209480)
166 P 530 0.545600 0.508232 ( 0.508557)
167 P 531 0.151700 0.134950 ( 1.000000)
168 D 532 0.550000 0.578155 ( 1.000000)
C17
169 S 533 6665.000000 0.363584 ( 0.000692)
169 S 534 1000.000000 0.674986 ( 0.005329)
169 S 535 228.000000 1.131620 ( 0.027077)
169 S 536 64.710000 1.653009 ( 0.101718)
169 S 537 21.060000 1.923821 ( 0.274740)
169 S 538 7.495000 1.447278 ( 0.448564)
169 S 539 2.797000 0.439163 ( 0.285074)
169 S 540 0.521500 0.006646 ( 0.015204)
170 S 541 6665.000000 -0.154180 ( -0.000146)
170 S 542 1000.000000 -0.293785 ( -0.001154)
170 S 543 228.000000 -0.480896 ( -0.005725)
170 S 544 64.710000 -0.761434 ( -0.023312)
170 S 545 21.060000 -0.900104 ( -0.063955)
170 S 546 7.495000 -0.972611 ( -0.149981)
170 S 547 2.797000 -0.394042 ( -0.127262)
170 S 548 0.521500 0.478394 ( 0.544529)
171 S 549 0.159600 0.179964 ( 1.000000)
172 P 550 9.439000 1.343737 ( 0.038109)
172 P 551 2.002000 1.063168 ( 0.209480)
172 P 552 0.545600 0.508232 ( 0.508557)
173 P 553 0.151700 0.134950 ( 1.000000)
174 D 554 0.550000 0.578155 ( 1.000000)
H41
175 S 555 13.010000 0.163548 ( 0.019685)
175 S 556 1.962000 0.277418 ( 0.137977)
175 S 557 0.444600 0.315749 ( 0.478148)
176 S 558 0.122000 0.147123 ( 1.000000)
177 P 559 0.727000 0.956881 ( 1.000000)
H43
178 S 560 13.010000 0.163548 ( 0.019685)
178 S 561 1.962000 0.277418 ( 0.137977)
178 S 562 0.444600 0.315749 ( 0.478148)
179 S 563 0.122000 0.147123 ( 1.000000)
180 P 564 0.727000 0.956881 ( 1.000000)
H45
181 S 565 13.010000 0.163548 ( 0.019685)
181 S 566 1.962000 0.277418 ( 0.137977)
181 S 567 0.444600 0.315749 ( 0.478148)
182 S 568 0.122000 0.147123 ( 1.000000)
183 P 569 0.727000 0.956881 ( 1.000000)
H47
184 S 570 13.010000 0.163548 ( 0.019685)
184 S 571 1.962000 0.277418 ( 0.137977)
184 S 572 0.444600 0.315749 ( 0.478148)
185 S 573 0.122000 0.147123 ( 1.000000)
186 P 574 0.727000 0.956881 ( 1.000000)
H49
187 S 575 13.010000 0.163548 ( 0.019685)
187 S 576 1.962000 0.277418 ( 0.137977)
187 S 577 0.444600 0.315749 ( 0.478148)
188 S 578 0.122000 0.147123 ( 1.000000)
189 P 579 0.727000 0.956881 ( 1.000000)
H51
190 S 580 13.010000 0.163548 ( 0.019685)
190 S 581 1.962000 0.277418 ( 0.137977)
190 S 582 0.444600 0.315749 ( 0.478148)
191 S 583 0.122000 0.147123 ( 1.000000)
192 P 584 0.727000 0.956881 ( 1.000000)
H67
193 S 585 13.010000 0.163548 ( 0.019685)
193 S 586 1.962000 0.277418 ( 0.137977)
193 S 587 0.444600 0.315749 ( 0.478148)
194 S 588 0.122000 0.147123 ( 1.000000)
195 P 589 0.727000 0.956881 ( 1.000000)
H69
196 S 590 13.010000 0.163548 ( 0.019685)
196 S 591 1.962000 0.277418 ( 0.137977)
196 S 592 0.444600 0.315749 ( 0.478148)
197 S 593 0.122000 0.147123 ( 1.000000)
198 P 594 0.727000 0.956881 ( 1.000000)
H71
199 S 595 13.010000 0.163548 ( 0.019685)
199 S 596 1.962000 0.277418 ( 0.137977)
199 S 597 0.444600 0.315749 ( 0.478148)
200 S 598 0.122000 0.147123 ( 1.000000)
201 P 599 0.727000 0.956881 ( 1.000000)
H73
202 S 600 13.010000 0.163548 ( 0.019685)
202 S 601 1.962000 0.277418 ( 0.137977)
202 S 602 0.444600 0.315749 ( 0.478148)
203 S 603 0.122000 0.147123 ( 1.000000)
204 P 604 0.727000 0.956881 ( 1.000000)
H75
205 S 605 13.010000 0.163548 ( 0.019685)
205 S 606 1.962000 0.277418 ( 0.137977)
205 S 607 0.444600 0.315749 ( 0.478148)
206 S 608 0.122000 0.147123 ( 1.000000)
207 P 609 0.727000 0.956881 ( 1.000000)
H77
208 S 610 13.010000 0.163548 ( 0.019685)
208 S 611 1.962000 0.277418 ( 0.137977)
208 S 612 0.444600 0.315749 ( 0.478148)
209 S 613 0.122000 0.147123 ( 1.000000)
210 P 614 0.727000 0.956881 ( 1.000000)
H79
211 S 615 13.010000 0.163548 ( 0.019685)
211 S 616 1.962000 0.277418 ( 0.137977)
211 S 617 0.444600 0.315749 ( 0.478148)
212 S 618 0.122000 0.147123 ( 1.000000)
213 P 619 0.727000 0.956881 ( 1.000000)
H81
214 S 620 13.010000 0.163548 ( 0.019685)
214 S 621 1.962000 0.277418 ( 0.137977)
214 S 622 0.444600 0.315749 ( 0.478148)
215 S 623 0.122000 0.147123 ( 1.000000)
216 P 624 0.727000 0.956881 ( 1.000000)
H83
217 S 625 13.010000 0.163548 ( 0.019685)
217 S 626 1.962000 0.277418 ( 0.137977)
217 S 627 0.444600 0.315749 ( 0.478148)
218 S 628 0.122000 0.147123 ( 1.000000)
219 P 629 0.727000 0.956881 ( 1.000000)
C30
220 S 630 6665.000000 0.363584 ( 0.000692)
220 S 631 1000.000000 0.674986 ( 0.005329)
220 S 632 228.000000 1.131620 ( 0.027077)
220 S 633 64.710000 1.653009 ( 0.101718)
220 S 634 21.060000 1.923821 ( 0.274740)
220 S 635 7.495000 1.447278 ( 0.448564)
220 S 636 2.797000 0.439163 ( 0.285074)
220 S 637 0.521500 0.006646 ( 0.015204)
221 S 638 6665.000000 -0.154180 ( -0.000146)
221 S 639 1000.000000 -0.293785 ( -0.001154)
221 S 640 228.000000 -0.480896 ( -0.005725)
221 S 641 64.710000 -0.761434 ( -0.023312)
221 S 642 21.060000 -0.900104 ( -0.063955)
221 S 643 7.495000 -0.972611 ( -0.149981)
221 S 644 2.797000 -0.394042 ( -0.127262)
221 S 645 0.521500 0.478394 ( 0.544529)
222 S 646 0.159600 0.179964 ( 1.000000)
223 P 647 9.439000 1.343737 ( 0.038109)
223 P 648 2.002000 1.063168 ( 0.209480)
223 P 649 0.545600 0.508232 ( 0.508557)
224 P 650 0.151700 0.134950 ( 1.000000)
225 D 651 0.550000 0.578155 ( 1.000000)
H10
226 S 652 13.010000 0.163548 ( 0.019685)
226 S 653 1.962000 0.277418 ( 0.137977)
226 S 654 0.444600 0.315749 ( 0.478148)
227 S 655 0.122000 0.147123 ( 1.000000)
228 P 656 0.727000 0.956881 ( 1.000000)
H10
229 S 657 13.010000 0.163548 ( 0.019685)
229 S 658 1.962000 0.277418 ( 0.137977)
229 S 659 0.444600 0.315749 ( 0.478148)
230 S 660 0.122000 0.147123 ( 1.000000)
231 P 661 0.727000 0.956881 ( 1.000000)
C31
232 S 662 6665.000000 0.363584 ( 0.000692)
232 S 663 1000.000000 0.674986 ( 0.005329)
232 S 664 228.000000 1.131620 ( 0.027077)
232 S 665 64.710000 1.653009 ( 0.101718)
232 S 666 21.060000 1.923821 ( 0.274740)
232 S 667 7.495000 1.447278 ( 0.448564)
232 S 668 2.797000 0.439163 ( 0.285074)
232 S 669 0.521500 0.006646 ( 0.015204)
233 S 670 6665.000000 -0.154180 ( -0.000146)
233 S 671 1000.000000 -0.293785 ( -0.001154)
233 S 672 228.000000 -0.480896 ( -0.005725)
233 S 673 64.710000 -0.761434 ( -0.023312)
233 S 674 21.060000 -0.900104 ( -0.063955)
233 S 675 7.495000 -0.972611 ( -0.149981)
233 S 676 2.797000 -0.394042 ( -0.127262)
233 S 677 0.521500 0.478394 ( 0.544529)
234 S 678 0.159600 0.179964 ( 1.000000)
235 P 679 9.439000 1.343737 ( 0.038109)
235 P 680 2.002000 1.063168 ( 0.209480)
235 P 681 0.545600 0.508232 ( 0.508557)
236 P 682 0.151700 0.134950 ( 1.000000)
237 D 683 0.550000 0.578155 ( 1.000000)
H11
238 S 684 13.010000 0.163548 ( 0.019685)
238 S 685 1.962000 0.277418 ( 0.137977)
238 S 686 0.444600 0.315749 ( 0.478148)
239 S 687 0.122000 0.147123 ( 1.000000)
240 P 688 0.727000 0.956881 ( 1.000000)
H11
241 S 689 13.010000 0.163548 ( 0.019685)
241 S 690 1.962000 0.277418 ( 0.137977)
241 S 691 0.444600 0.315749 ( 0.478148)
242 S 692 0.122000 0.147123 ( 1.000000)
243 P 693 0.727000 0.956881 ( 1.000000)
C32
244 S 694 6665.000000 0.363584 ( 0.000692)
244 S 695 1000.000000 0.674986 ( 0.005329)
244 S 696 228.000000 1.131620 ( 0.027077)
244 S 697 64.710000 1.653009 ( 0.101718)
244 S 698 21.060000 1.923821 ( 0.274740)
244 S 699 7.495000 1.447278 ( 0.448564)
244 S 700 2.797000 0.439163 ( 0.285074)
244 S 701 0.521500 0.006646 ( 0.015204)
245 S 702 6665.000000 -0.154180 ( -0.000146)
245 S 703 1000.000000 -0.293785 ( -0.001154)
245 S 704 228.000000 -0.480896 ( -0.005725)
245 S 705 64.710000 -0.761434 ( -0.023312)
245 S 706 21.060000 -0.900104 ( -0.063955)
245 S 707 7.495000 -0.972611 ( -0.149981)
245 S 708 2.797000 -0.394042 ( -0.127262)
245 S 709 0.521500 0.478394 ( 0.544529)
246 S 710 0.159600 0.179964 ( 1.000000)
247 P 711 9.439000 1.343737 ( 0.038109)
247 P 712 2.002000 1.063168 ( 0.209480)
247 P 713 0.545600 0.508232 ( 0.508557)
248 P 714 0.151700 0.134950 ( 1.000000)
249 D 715 0.550000 0.578155 ( 1.000000)
H11
250 S 716 13.010000 0.163548 ( 0.019685)
250 S 717 1.962000 0.277418 ( 0.137977)
250 S 718 0.444600 0.315749 ( 0.478148)
251 S 719 0.122000 0.147123 ( 1.000000)
252 P 720 0.727000 0.956881 ( 1.000000)
H11
253 S 721 13.010000 0.163548 ( 0.019685)
253 S 722 1.962000 0.277418 ( 0.137977)
253 S 723 0.444600 0.315749 ( 0.478148)
254 S 724 0.122000 0.147123 ( 1.000000)
255 P 725 0.727000 0.956881 ( 1.000000)
H12
256 S 726 13.010000 0.163548 ( 0.019685)
256 S 727 1.962000 0.277418 ( 0.137977)
256 S 728 0.444600 0.315749 ( 0.478148)
257 S 729 0.122000 0.147123 ( 1.000000)
258 P 730 0.727000 0.956881 ( 1.000000)
H12
259 S 731 13.010000 0.163548 ( 0.019685)
259 S 732 1.962000 0.277418 ( 0.137977)
259 S 733 0.444600 0.315749 ( 0.478148)
260 S 734 0.122000 0.147123 ( 1.000000)
261 P 735 0.727000 0.956881 ( 1.000000)
H12
262 S 736 13.010000 0.163548 ( 0.019685)
262 S 737 1.962000 0.277418 ( 0.137977)
262 S 738 0.444600 0.315749 ( 0.478148)
263 S 739 0.122000 0.147123 ( 1.000000)
264 P 740 0.727000 0.956881 ( 1.000000)
TOTAL NUMBER OF SHELLS = 264
TOTAL NUMBER OF BASIS FUNCTIONS = 565
NUMBER OF ELECTRONS = 188
CHARGE OF MOLECULE = 1
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 94
NUMBER OF OCCUPIED ORBITALS (BETA ) = 94
TOTAL NUMBER OF ATOMS = 63
THE NUCLEAR REPULSION ENERGY IS 1947.7992992126
TOTAL NUMBER OF CONTAMINANTS DROPPED= 25
$CONTRL OPTIONS
---------------
SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 1 MAXIT = 30
NPRINT= -5 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 10 NZVAR = 0
NOSYM = 0 INTTYP=HONDO GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 30000000 TIMLIM= 6000000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=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
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-02
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 2 DIRTRF = T
AOINTS =DUP IREST = 0
----------------------
MCSCF INPUT PARAMETERS
----------------------
CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F
SECULAR EQUATION METHOD CISTEP = ALDET
--- GENERAL INPUT OPTIONS:
MAXIT = 100 MICIT = 5 ACURCY= 1.000E-05
DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
EKT = F NPUNCH= 2 NWORD = 0
--- INPUT FOR SOSCF CONVERGER:
FORS = T NOFO = 0
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 565
..... DONE SETTING UP THE RUN .....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 2.28 , TOTAL = 2.7 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 2.73 , TOTAL = 2.7 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 83.56%, TOTAL = 99.01%
...... END OF ONE-ELECTRON INTEGRALS ......
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 1.95 , TOTAL = 4.7 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 1.95 , TOTAL = 4.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 100.20%, TOTAL = 99.50%
-------------
GUESS OPTIONS
-------------
GUESS =MOREAD NORB = 540 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
94 ORBITALS ARE OCCUPIED ( 25 CORE ORBITALS).
1=A 2=A 3=A 4=A 5=A 6=A 7=A
8=A 9=A 10=A 11=A 12=A 13=A 14=A
15=A 16=A 17=A 18=A 19=A 20=A 21=A
22=A 23=A 24=A 25=A 26=A 27=A 28=A
29=A 30=A 31=A 32=A 33=A 34=A 35=A
36=A 37=A 38=A 39=A 40=A 41=A 42=A
43=A 44=A 45=A 46=A 47=A 48=A 49=A
50=A 51=A 52=A 53=A 54=A 55=A 56=A
57=A 58=A 59=A 60=A 61=A 62=A 63=A
64=A 65=A 66=A 67=A 68=A 69=A 70=A
71=A 72=A 73=A 74=A 75=A 76=A 77=A
78=A 79=A 80=A 81=A 82=A 83=A 84=A
85=A 86=A 87=A 88=A 89=A 90=A 91=A
92=A 93=A 94=A 95=A 96=A 97=A 98=A
99=A 100=A 101=A 102=A 103=A 104=A 105=A
106=A 107=A 108=A 109=A 110=A 111=A 112=A
113=A 114=A 115=A 116=A 117=A 118=A 119=A
120=A 121=A 122=A 123=A 124=A 125=A 126=A
127=A 128=A 129=A 130=A 131=A 132=A 133=A
134=A 135=A 136=A 137=A 138=A 139=A 140=A
141=A 142=A 143=A 144=A 145=A 146=A 147=A
148=A 149=A 150=A 151=A 152=A 153=A 154=A
155=A 156=A 157=A 158=A 159=A 160=A 161=A
162=A 163=A 164=A 165=A 166=A 167=A 168=A
169=A 170=A 171=A 172=A 173=A 174=A 175=A
176=A 177=A 178=A 179=A 180=A 181=A 182=A
183=A 184=A 185=A 186=A 187=A 188=A 189=A
190=A 191=A 192=A 193=A 194=A 195=A 196=A
197=A 198=A 199=A 200=A 201=A 202=A 203=A
204=A 205=A 206=A 207=A 208=A 209=A 210=A
211=A 212=A 213=A 214=A 215=A 216=A 217=A
218=A 219=A 220=A 221=A 222=A 223=A 224=A
225=A 226=A 227=A 228=A 229=A 230=A 231=A
232=A 233=A 234=A 235=A 236=A 237=A 238=A
239=A 240=A 241=A 242=A 243=A 244=A 245=A
246=A 247=A 248=A 249=A 250=A 251=A 252=A
253=A 254=A 255=A 256=A 257=A 258=A 259=A
260=A 261=A 262=A 263=A 264=A 265=A 266=A
267=A 268=A 269=A 270=A 271=A 272=A 273=A
274=A 275=A 276=A 277=A 278=A 279=A 280=A
281=A 282=A 283=A 284=A 285=A 286=A 287=A
288=A 289=A 290=A 291=A 292=A 293=A 294=A
295=A 296=A 297=A 298=A 299=A 300=A 301=A
302=A 303=A 304=A 305=A 306=A 307=A 308=A
309=A 310=A 311=A 312=A 313=A 314=A 315=A
316=A 317=A 318=A 319=A 320=A 321=A 322=A
323=A 324=A 325=A 326=A 327=A 328=A 329=A
330=A 331=A 332=A 333=A 334=A 335=A 336=A
337=A 338=A 339=A 340=A 341=A 342=A 343=A
344=A 345=A 346=A 347=A 348=A 349=A 350=A
351=A 352=A 353=A 354=A 355=A 356=A 357=A
358=A 359=A 360=A 361=A 362=A 363=A 364=A
365=A 366=A 367=A 368=A 369=A 370=A 371=A
372=A 373=A 374=A 375=A 376=A 377=A 378=A
379=A 380=A 381=A 382=A 383=A 384=A 385=A
386=A 387=A 388=A 389=A 390=A 391=A 392=A
393=A 394=A 395=A 396=A 397=A 398=A 399=A
400=A 401=A 402=A 403=A 404=A 405=A 406=A
407=A 408=A 409=A 410=A 411=A 412=A 413=A
414=A 415=A 416=A 417=A 418=A 419=A 420=A
421=A 422=A 423=A 424=A 425=A 426=A 427=A
428=A 429=A 430=A 431=A 432=A 433=A 434=A
435=A 436=A 437=A 438=A 439=A 440=A 441=A
442=A 443=A 444=A 445=A 446=A 447=A 448=A
449=A 450=A 451=A 452=A 453=A 454=A 455=A
456=A 457=A 458=A 459=A 460=A 461=A 462=A
463=A 464=A 465=A 466=A 467=A 468=A 469=A
470=A 471=A 472=A 473=A 474=A 475=A 476=A
477=A 478=A 479=A 480=A 481=A 482=A 483=A
484=A 485=A 486=A 487=A 488=A 489=A 490=A
491=A 492=A 493=A 494=A 495=A 496=A 497=A
498=A 499=A 500=A 501=A 502=A 503=A 504=A
505=A 506=A 507=A 508=A 509=A 510=A 511=A
512=A 513=A 514=A 515=A 516=A 517=A 518=A
519=A 520=A 521=A 522=A 523=A 524=A 525=A
526=A 527=A 528=A 529=A 530=A 531=A 532=A
533=A 534=A 535=A 536=A 537=A 538=A 539=A
540=A 541=A 542=A 543=A 544=A 545=A 546=A
547=A 548=A 549=A 550=A 551=A 552=A 553=A
554=A 555=A 556=A 557=A 558=A 559=A 560=A
561=A 562=A 563=A 564=A 565=A
...... END OF INITIAL ORBITAL SELECTION ......
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 2.88 , TOTAL = 7.5 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 3.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 95.68%, TOTAL = 98.01%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 98.01%
--------------------------------------------------
AMES LABORATORY DETERMINANTAL FULL CI
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
--------------------------------------------------
THE POINT GROUP = C1
THE STATE SYMMETRY = A
NUMBER OF CORE ORBITALS = 88
NUMBER OF ACTIVE ORBITALS = 12
NUMBER OF ALPHA ELECTRONS = 94 ( 6 ACTIVE)
NUMBER OF BETA ELECTRONS = 94 ( 6 ACTIVE)
NUMBER OF OCCUPIED ORBITALS = 100
NUMBER OF CI STATES REQUESTED = 3
NUMBER OF CI STARTING VECTORS = 3
MAX. NO. OF CI EXPANSION VECTORS = 10
SIZE OF INITIAL CI GUESS MATRIX = 300
MAX. NO. OF CI ITERS/STATE = 100
CI DIAGONALIZATION CRITERION = 1.00E-05
PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T.
STATE= 1 DM2 WEIGHT= 0.50000 STATE= 2 DM2 WEIGHT= 0.50000
SYMMETRIES FOR THE 88 CORE, 12 ACTIVE ARE
CORE= A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A
ACTIVE= A A A A A A A A A A
A A
OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 319225 WORDS
DAFL30 WILL CONTAIN A MAXIMUM OF 404028 PHYSICAL RECORDS OF LENGTH 64 WORDS
EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
------------------------------
CASSCF INTEGRAL TRANSFORMATION
------------------------------
AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
MEMORY WHICH WOULD BE NEEDED FOR SINGLE PASS TRANSFORMATION = 1105642181
----- CHOOSING TWO STEPS TRANSFORMATION -----
NUMBER OF WORDS USED = 23355127
NUMBER OF WORDS AVAILABLE = 29989366
----- NUCLEAR REPULSION ENERGY = 1947.79929921
----- FROZEN CORE ENERGY = -2916.86116833
... SYMMETRY ... CPU = 0.83
... (PQ|RS) -> (PQ|KL) ... CPU = 389.56
... (PQ|KL) -> (IJ|KL) ... CPU = 3.94
NUMBER OF (PQ|KL) INTEGRALS WRITTEN 4697499
NUMBER OF (IJ|KL) INTEGRALS WRITTEN 3081
..... END OF CAS INTEGRAL TRANSFORMATION .....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 394.67 , TOTAL = 402.2 SECONDS ( 6.7 MIN)
WALL CLOCK TIME: STEP = 400.05 , TOTAL = 407.7 SECONDS ( 6.8 MIN)
CPU UTILIZATION: STEP = 98.65%, TOTAL = 98.64%
--------------------------------------------------
AMES LABORATORY DETERMINANTAL FULL CI
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
--------------------------------------------------
THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A
IN POINT GROUP C1 WITH SZ= 0.0 IS 853776
WHICH INCLUDES 226512 CSFS WITH S= 0.0
WHICH INCLUDES 382239 CSFS WITH S= 1.0
WHICH INCLUDES 196625 CSFS WITH S= 2.0
WHICH INCLUDES 44044 CSFS WITH S= 3.0
WHICH INCLUDES 4212 CSFS WITH S= 4.0
WHICH INCLUDES 143 CSFS WITH S= 5.0
WHICH INCLUDES 1 CSFS WITH S= 6.0
THE DETERMINANT FULL CI REQUIRES 19811975 WORDS
INITIAL CI VECTOR GUESS TIME : 0.8
INITIAL FULL CI ITERATION TIME: 6.2
ITERATION ENERGY GRADIENT
0 -985.2624866907 0.26679951
0 -985.1981275876 0.26425146
0 -985.1490472362 0.28677652
1 -985.3435515206 0.13096883
1 -985.2795751622 0.12644842
1 -985.2395790765 0.14368350
2 -985.3562406712 0.07164711
2 -985.2928420923 0.06584860
2 -985.2543080591 0.08071528
3 -985.3587252567 0.03952336
3 -985.2953730017 0.03684353
3 -985.2572118035 0.04719039
4 -985.3600491033 0.02052386
4 -985.2970160314 0.02579397
4 -985.2591210181 0.03588788
5 -985.3602419106 0.01029433
5 -985.2974239522 0.01550878
5 -985.2598633723 0.02086597
6 -985.3603247040 0.00742299
6 -985.2977128318 0.01536665
6 -985.2603056279 0.02006880
7 -985.3603505403 0.00387296
7 -985.2978540356 0.00943071
7 -985.2605304900 0.01096868
8 -985.3603628432 0.00310530
8 -985.2979472015 0.00906721
8 -985.2606984679 0.01260241
9 -985.3603672962 0.00166032
9 -985.2980005860 0.00615649
9 -985.2607936363 0.00649826
10 -985.3603693351 0.00135012
10 -985.2980381321 0.00618628
10 -985.2608540886 0.00809049
11 -985.3603701738 0.00076892
11 -985.2980605532 0.00409557
11 -985.2608937353 0.00439816
12 -985.3603706093 0.00063145
12 -985.2980759679 0.00395322
12 -985.2609268513 0.00612994
13 -985.3603707931 0.00035156
13 -985.2980856692 0.00277439
13 -985.2609489648 0.00301362
14 -985.3603708804 0.00029376
14 -985.2980926753 0.00281595
14 -985.2609634200 0.00410357
15 -985.3603709202 0.00017131
15 -985.2980971922 0.00191447
15 -985.2609739662 0.00223553
16 -985.3603709417 0.00014614
16 -985.2981004193 0.00190265
16 -985.2609836657 0.00347660
17 -985.3603709514 0.00008268
17 -985.2981025727 0.00134336
17 -985.2609907626 0.00166487
18 -985.3603709562 0.00007150
18 -985.2981041698 0.00139892
18 -985.2609955664 0.00242996
19 -985.3603709585 0.00004290
19 -985.2981052531 0.00096489
19 -985.2609993433 0.00133692
20 -985.3603709599 0.00003792
20 -985.2981060480 0.00098575
20 -985.2610031019 0.00224556
21 -985.3603709605 0.00002219
21 -985.2981065988 0.00070526
21 -985.2610060299 0.00106878
22 -985.3603709608 0.00001951
22 -985.2981070146 0.00074055
22 -985.2610080574 0.00161375
23 -985.3603709610 0.00001223
23 -985.2981073055 0.00052537
23 -985.2610097210 0.00090227
24 -985.3603709611 0.00001091
24 -985.2981075225 0.00053664
24 -985.2610114486 0.00156348
25 -985.3603709611 0.00000662
25 -985.2981076764 0.00039506
25 -985.2610128360 0.00074849
CONVERGED STATE 1 ENERGY= -985.3603709611 IN 25 ITERS
0 -985.2981076764 0.00039506
0 -985.2610128360 0.00074849
1 -985.2981077431 0.00032771
1 -985.2610133959 0.00079927
2 -985.2981080879 0.00026559
2 -985.2610178189 0.00208474
3 -985.2981081162 0.00011225
3 -985.2610191749 0.00061221
4 -985.2981081197 0.00004393
4 -985.2610193197 0.00032197
5 -985.2981081211 0.00002554
5 -985.2610193871 0.00028951
6 -985.2981081224 0.00003745
6 -985.2610194929 0.00024379
7 -985.2981081227 0.00001144
7 -985.2610195246 0.00012900
8 -985.2981081228 0.00000614
8 -985.2610195383 0.00008405
CONVERGED STATE 2 ENERGY= -985.2981081228 IN 34 ITERS
0 -985.2610195383 0.00008405
1 -985.2610195445 0.00009154
2 -985.2610195559 0.00010941
3 -985.2610195690 0.00010533
4 -985.2610195736 0.00004735
5 -985.2610195750 0.00002998
6 -985.2610195762 0.00003014
7 -985.2610195767 0.00002142
8 -985.2610195770 0.00001745
9 -985.2610195772 0.00001107
10 -985.2610195773 0.00001006
11 -985.2610195774 0.00001065
12 -985.2610195775 0.00000553
CONVERGED STATE 3 ENERGY= -985.2610195775 IN 47 ITERS
ALL STATES CONVERGED.
CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
PRINTING CI COEFFICIENTS LARGER THAN 0.050000
STATE 1 ENERGY= -985.3603709612 S= 0.00 SZ= 0.00 SPACE SYM=A
ALPHA | BETA | COEFFICIENT
--------------|--------------|------------
111111000000 | 111111000000 | 0.8811206
111110100000 | 111110100000 | -0.0976926
111110010000 | 111110010000 | -0.0871504
101111100000 | 101111100000 | -0.0629774
111110100000 | 111111000000 | -0.0600830
111111000000 | 111110100000 | -0.0600830
111110010000 | 111111000000 | 0.0512081
111111000000 | 111110010000 | 0.0512081
STATE 2 ENERGY= -985.2981081228 S= 1.00 SZ= 0.00 SPACE SYM=A
ALPHA | BETA | COEFFICIENT
--------------|--------------|------------
111110100000 | 111111000000 | 0.5938849
111111000000 | 111110100000 | -0.5938849
111111000000 | 111110010000 | 0.1433145
111110010000 | 111111000000 | -0.1433145
101111100000 | 111111000000 | -0.1001806
111111000000 | 101111100000 | 0.1001806
111110010000 | 111110100000 | -0.0682697
111110100000 | 111110010000 | 0.0682697
101111010000 | 111111000000 | -0.0574350
111111000000 | 101111010000 | 0.0574350
STATE 3 ENERGY= -985.2610195775 S= 0.00 SZ= 0.00 SPACE SYM=A
ALPHA | BETA | COEFFICIENT
--------------|--------------|------------
111111000000 | 111110100000 | 0.6020965
111110100000 | 111111000000 | 0.6020965
111111000000 | 111111000000 | 0.1304909
111111000000 | 101111010000 | -0.0901505
101111010000 | 111111000000 | -0.0901505
111110100000 | 111110010000 | -0.0737922
111110010000 | 111110100000 | -0.0737922
111110100000 | 101111100000 | -0.0703331
101111100000 | 111110100000 | -0.0703331
101111100000 | 111110001000 | -0.0541103
111110001000 | 101111100000 | -0.0541103
111110010000 | 111101100000 | -0.0530050
111101100000 | 111110010000 | -0.0530050
..... DONE WITH DETERMINANT CI COMPUTATION .....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 264.78 , TOTAL = 667.0 SECONDS ( 11.1 MIN)
WALL CLOCK TIME: STEP = 265.94 , TOTAL = 673.7 SECONDS ( 11.2 MIN)
CPU UTILIZATION: STEP = 99.57%, TOTAL = 99.01%
--------------------------------------------------
ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG
--------------------------------------------------
1726547 WORDS WILL BE USED TO FORM THE DENSITIES
THE DENSITIES ARE STATE AVERAGED OVER 2 ROOT(S)
STATE= 1 ENERGY= -985.3603709612 WEIGHT= 0.50000 S= 0.00
STATE= 3 ENERGY= -985.2610195775 WEIGHT= 0.50000 S= 0.00
SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1
3081 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15
..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX .....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 16.28 , TOTAL = 683.3 SECONDS ( 11.4 MIN)
WALL CLOCK TIME: STEP = 16.36 , TOTAL = 690.0 SECONDS ( 11.5 MIN)
CPU UTILIZATION: STEP = 99.50%, TOTAL = 99.02%
ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP
1 -985.310695269 -985.310695269 0.011320 9.586E-04 5 0.0000
----------START APPROXIMATE SECOND ORDER MCSCF----------
2 -985.313120897 -0.002425628 0.001874 3.393E-05 1 0.0000
3 -985.313274485 -0.000153587 0.000466 5.806E-06 1 0.0000
4 -985.313289544 -0.000015060 0.000152 5.515E-07 1 0.0000
5 -985.313291026 -0.000001482 0.000082 3.005E-07 1 0.0000
6 -985.313291556 -0.000000529 0.000037 5.413E-08 1 0.0000
7 -985.313291638 -0.000000082 0.000019 2.003E-08 1 0.0000
8 -985.313291660 -0.000000023 0.000010 7.223E-09 1 0.0000
9 -985.313291666 -0.000000006 0.000005 1.968E-09 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------
FINAL MCSCF ENERGY IS -985.3132916661 AFTER 9 ITERATIONS
.....DONE WITH MCSCF ITERATIONS.....
TIMING STATISTICS ON NODE 0:
CPU TIME: STEP = 4823.41 , TOTAL = 5506.7 SECONDS ( 91.8 MIN)
WALL CLOCK TIME: STEP = 4873.92 , TOTAL = 5564.0 SECONDS ( 92.7 MIN)
CPU UTILIZATION: STEP = 98.96%, TOTAL = 98.97%
NODE 0 I/O STATISTICS:
DATA READ TOTAL = 1519.493 MB, DATA WRITTEN TOTAL = 853.445 MB
OVERALL I/O STATISTICS:
DATA READ TOTAL = 2004.776 MB, DATA WRITTEN TOTAL = 1339.012 MB
OVERALL TIMING STATISTICS:
GLOBAL CPU TIME ELAPSED = 11012.8 SECONDS ( 183.5 MIN)
NODE 0 WALL CLOCK TIME = 5564.0 SECONDS ( 92.7 MIN)
JOB CPU UTILIZATION: TOTAL = 197.93%, PER NODE AVERAGE = 98.97%
25120233 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 18:15:37 LT 11-AUG-2006