/usr/share/psi/efpfrag/pyridone.efp is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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2822 2823 | $PYRIDONE
2-pyridoxine, S22 Complex Elec.: 6-31G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01O -4.2375467439 -0.0448645034 -0.0085083967 15.9949100 8.0
A02N -0.4992795599 2.1122831446 0.0095174975 14.0030700 7.0
A03C 2.2133577738 -2.2571305068 0.0015983229 12.0000000 6.0
A04C 3.4910145536 0.0901934975 -0.0064047087 12.0000000 6.0
A05C 2.0569180623 2.2370769079 -0.0026489505 12.0000000 6.0
A06C -1.8947379950 -0.1093901050 0.0015392534 12.0000000 6.0
A07C -0.3715732011 -2.3631821872 0.0057843657 12.0000000 6.0
A08H 3.2896641442 -3.9957660637 0.0011885985 1.0078250 1.0
A09H 5.5237602314 0.2140060320 -0.0152363223 1.0078250 1.0
A10H 2.8547568170 4.1165998412 -0.0112895945 1.0078250 1.0
A11H -1.3693180580 -4.1428590886 0.0073124394 1.0078250 1.0
A12H -1.5365531167 3.7766087492 0.0223881984 1.0078250 1.0
BO43 2.8521861637 -1.0834685046 -0.0024031929 0.0000000 0.0
BO52 0.7788192512 2.1746800263 0.0034342735 0.0000000 0.0
BO54 2.7739663079 1.1636352027 -0.0045268296 0.0000000 0.0
BO61 -3.0661423694 -0.0771273042 -0.0034845717 0.0000000 0.0
BO62 -1.1970087774 1.0014465198 0.0055283755 0.0000000 0.0
BO73 0.9208922863 -2.3101563470 0.0036913443 0.0000000 0.0
BO76 -1.1331555980 -1.2362861461 0.0036618095 0.0000000 0.0
BO83 2.7515109590 -3.1264482853 0.0013934607 0.0000000 0.0
BO94 4.5073873925 0.1520997647 -0.0108205155 0.0000000 0.0
BO105 2.4558374396 3.1768383745 -0.0069692725 0.0000000 0.0
BO117 -0.8704456295 -3.2530206379 0.0065484025 0.0000000 0.0
BO122 -1.0179163383 2.9444459469 0.0159528480 0.0000000 0.0
STOP
MONOPOLES
A01O -8.3358856949 8.00000
A02N -7.2930408110 7.00000
A03C -5.4905112373 6.00000
A04C -5.6112671817 6.00000
A05C -5.1021430650 6.00000
A06C -4.3271056421 6.00000
A07C -5.7767820197 6.00000
A08H -0.7047321457 1.00000
A09H -0.7029150054 1.00000
A10H -0.7006562015 1.00000
A11H -0.6974802010 1.00000
A12H -0.6106578000 1.00000
BO43 -0.2391251388 0.00000
BO52 -0.3065670142 0.00000
BO54 -0.5598941502 0.00000
BO61 -0.8063575933 0.00000
BO62 -0.2843721453 0.00000
BO73 -0.4299520547 0.00000
BO76 -0.3136207389 0.00000
BO83 -0.3656385898 0.00000
BO94 -0.3766540609 0.00000
BO105 -0.3788633816 0.00000
BO117 -0.3648218648 0.00000
BO122 -0.2209562621 0.00000
STOP
DIPOLES
A01O 0.3710165516 -0.0082253758 0.0024586503
A02N 0.1698302817 0.1280924005 -0.0014689757
A03C 0.0053761054 0.0548332345 -0.0001645607
A04C -0.0894188825 0.0011631694 0.0000241357
A05C -0.4930464893 -0.1056370973 0.0028811163
A06C -0.3584168509 0.4433805551 -0.0009494108
A07C 0.0690519817 -0.0573179555 -0.0010090230
A08H 0.0197300191 -0.0360539844 -0.0000069306
A09H 0.0428286178 0.0020233374 -0.0001697196
A10H 0.0238013421 0.0411639855 -0.0003048096
A11H -0.0264573524 -0.0381392548 0.0000183440
A12H -0.0400790630 0.0511447135 0.0005601255
BO43 -0.0318447613 0.0033562005 -0.0011337859
BO52 0.0098305125 -0.0854403669 0.0009105105
BO54 0.0534977498 -0.0029903221 0.0000933324
BO61 0.0775856626 -0.0163419579 -0.0014024624
BO62 0.0851454444 -0.0549614846 -0.0002051782
BO73 -0.0634113484 -0.0196238695 0.0000400569
BO76 0.0292681685 -0.1023639143 0.0004356042
BO83 -0.1315104896 0.2030854183 0.0000886744
BO94 -0.2315270886 -0.0174195606 0.0011857469
BO105 -0.0587887136 -0.2109768805 0.0005195964
BO117 0.0937357239 0.2044376000 -0.0002665393
BO122 0.0501879097 -0.1476107011 -0.0001432641
STOP
QUADRUPOLES
A01O -3.7482911526 -4.4497700811 -4.1512999692 -0.0240208297 >
0.0025715094 -0.0000470446
A02N -4.1839281487 -4.4077160742 -5.0357362093 -0.0070490636 >
-0.0045371598 0.0040675042
A03C -3.4861748596 -3.5623370990 -3.4471609796 0.1346326575 >
-0.0000931455 -0.0000304223
A04C -3.7140808479 -3.3950729331 -4.0229504598 -0.0285699761 >
-0.0012188655 -0.0017374843
A05C -2.6772726948 -3.3134877290 -3.1266757174 -0.0134326584 >
-0.0020119536 -0.0010734102
A06C -1.9221108614 -2.0478664147 -2.0188093674 0.1956832635 >
0.0016065128 0.0001092213
A07C -3.6917772189 -4.0057749694 -4.2044512485 -0.0885499424 >
0.0000309204 -0.0007960875
A08H -0.4075632446 -0.4063784779 -0.4110117878 -0.0032591160 >
-0.0000030553 0.0000004753
A09H -0.4054868216 -0.4103644082 -0.4111021757 0.0005484501 >
-0.0000310853 -0.0000040138
A10H -0.4046023005 -0.3995951037 -0.4040390498 -0.0009502151 >
0.0000167500 0.0000266648
A11H -0.4056399775 -0.4008462101 -0.4053940801 0.0004205851 >
-0.0000039045 -0.0000087583
A12H -0.3142888497 -0.3062738957 -0.3129707942 -0.0004646991 >
0.0000344021 -0.0000176298
BO43 0.2204865064 0.2339343837 -0.0681442942 -0.0098289213 >
-0.0006327516 -0.0007404195
BO52 0.4396924581 0.7772788727 0.2573909853 -0.0365326527 >
-0.0017103543 0.0000795253
BO54 -0.2623540035 -0.2477077103 -1.0326316425 0.0155184658 >
-0.0032513701 -0.0016389332
BO61 -0.1495452932 -0.3260969631 -0.6697218603 0.0297170856 >
0.0026347048 -0.0001643940
BO62 0.1650814190 0.3479324146 -0.0368492893 -0.0008436969 >
-0.0006638977 0.0000723921
BO73 -0.0519426008 0.0442935180 -0.8080886062 -0.0169504492 >
-0.0011980636 -0.0010521278
BO76 -0.0950688455 -0.1068607009 -0.3171746799 0.0113866359 >
0.0008287511 -0.0000527827
BO83 -0.2931882666 -0.2964604673 -0.3005913401 0.0016871174 >
-0.0000220536 -0.0000047473
BO94 -0.3166009958 -0.3131331941 -0.3185959354 -0.0001364845 >
-0.0000117258 -0.0000093694
BO105 -0.3126087712 -0.3151407258 -0.3187033517 -0.0039333761 >
-0.0000089660 0.0000071360
BO117 -0.2986788214 -0.2976817613 -0.3022087092 -0.0027248667 >
0.0000072925 -0.0000042274
BO122 -0.1058709242 -0.0778129894 -0.1167024344 -0.0136558580 >
-0.0000544157 0.0001635414
STOP
OCTUPOLES
A01O 0.7692378748 0.0179649366 0.0050846139 -0.0021619661 >
0.0020540524 0.2422050916 0.0017188315 0.2266318495 >
0.0078857159 -0.0000398277
A02N 0.4209129115 0.3784906856 -0.0049538851 0.1325939149 >
-0.0017174355 0.2584082117 -0.0026496923 0.1524739317 >
0.1418490884 0.0005220217
A03C 0.0460983999 0.2849627959 -0.0007492273 0.1127396494 >
-0.0002111594 -0.1452211386 -0.0000672506 0.0726983515 >
0.0516537300 0.0001770375
A04C -0.5937492518 0.0760463601 -0.0005644198 -0.0048871064 >
0.0015200332 -0.0416369351 -0.0004764327 -0.0692441019 >
-0.0285929730 -0.0002562749
A05C -1.1734735154 -0.5690660219 0.0077961387 -0.1418727759 >
0.0017384665 -0.5235001642 0.0034762247 -0.4611115373 >
-0.0750721610 0.0003690405
A06C -0.9651641384 0.9976646651 -0.0027564054 0.3615513646 >
-0.0010827669 -0.4181782217 -0.0011746107 -0.3291446476 >
0.3435380803 -0.0000581136
A07C 0.2502729471 -0.2014405122 -0.0050920429 -0.0773009337 >
-0.0020554742 0.2733396846 -0.0017735270 0.0316047731 >
-0.1042199088 -0.0002941849
A08H 0.0271936474 -0.0479951624 -0.0000097215 -0.0152782990 >
-0.0000018413 0.0051064378 -0.0000022614 0.0099727299 >
-0.0186411966 -0.0000019865
A09H 0.0547703710 0.0029280936 -0.0002610673 0.0001936889 >
-0.0000319205 0.0218897256 -0.0000853553 0.0222715924 >
0.0009948578 0.0000042374
A10H 0.0377832918 0.0548905501 -0.0005027951 0.0206315187 >
-0.0001604191 0.0100497371 -0.0001424967 0.0129420045 >
0.0214581124 0.0000059916
A11H -0.0413888235 -0.0513017819 0.0000257485 -0.0181222433 >
0.0000057070 -0.0103680543 -0.0000003627 -0.0142539734 >
-0.0198841033 -0.0000043405
A12H -0.0606140707 0.0641514296 0.0008836837 0.0225246808 >
0.0002743006 -0.0137571527 0.0002153823 -0.0209177645 >
0.0260175719 0.0000374049
BO43 0.0002416027 -0.0199786176 -0.0044159755 -0.0511533598 >
-0.0030951338 -0.0051982113 -0.0017193959 -0.1503072603 >
0.0215843978 -0.0001348641
BO52 0.2001613414 -0.9860644523 0.0036540866 -0.0951695653 >
0.0012550365 0.1140019886 0.0007818122 0.0450352510 >
-0.4488604105 -0.0012988907
BO54 0.3380936298 0.0604201374 -0.0000227408 0.0174769688 >
-0.0003255378 0.1148291248 -0.0002121188 0.0899987375 >
0.0001342140 -0.0001220486
BO61 0.4059354972 -0.1200986517 -0.0033187535 -0.0585908115 >
-0.0019298519 0.3064918398 -0.0016300191 0.1745252673 >
-0.0398470741 0.0001149527
BO62 0.2383641333 -0.4245803293 -0.0010482744 -0.1006221560 >
-0.0011181296 -0.0085518379 -0.0015082956 0.0980945724 >
-0.0243582892 -0.0001268008
BO73 -0.2840961574 -0.2079693104 0.0003832755 -0.0613105700 >
0.0001550558 -0.0890712125 0.0002631291 -0.0978594816 >
-0.0259024053 0.0000908432
BO76 0.1124152092 -0.4970845193 0.0019506308 -0.1435958827 >
0.0010166258 0.0311698460 0.0007106923 0.0201341472 >
-0.1615931843 0.0002291571
BO83 -0.4649913777 0.7190560786 0.0004012944 0.2397639595 >
0.0001276838 -0.1580511990 0.0001387062 -0.1554728659 >
0.2400378220 0.0000039359
BO94 -0.8165361289 -0.0664770001 0.0043185329 -0.0227037669 >
0.0014507845 -0.2690975876 0.0014291677 -0.2713636366 >
-0.0222914476 -0.0000014112
BO105 -0.1641418846 -0.7381338073 0.0015516065 -0.2444099320 >
0.0005013468 -0.0585096608 0.0005284400 -0.0554236547 >
-0.2459399397 0.0000013900
BO117 0.3012535397 0.7254696600 -0.0009709614 0.2423138779 >
-0.0003263024 0.1038001518 -0.0003266258 0.1012190696 >
0.2420415814 -0.0000024495
BO122 0.1404846541 -0.5079789109 -0.0000732365 -0.1697475209 >
-0.0000160186 0.0511476098 -0.0000364686 0.0477224730 >
-0.1690762842 0.0000132723
STOP
POLARIZABLE POINTS
CT1 -3.4621286193 -0.0660944171 -0.4699851277
7.1074209801 0.7723010746 2.2293073790 -0.4257682039 >
-1.2893681061 0.0199188708 -0.0775399648 -0.7298469035 >
0.0119774179
CT2 0.5963104671 2.1531985966 -0.1206781465
2.4587232767 1.2243794595 0.4333805045 0.0566747339 >
-0.2889634081 0.0311580634 -0.2252325117 -0.0531442154 >
0.0158688973
CT3 0.7473341119 -2.1842480649 -0.5717179493
11.1218042725 5.8159181498 5.2418671752 -1.2087079260 >
-1.0709459835 0.3261834432 2.1354141932 0.0244772787 >
-0.0404375857
CT4 2.7843687111 0.9433791475 0.5742060800
7.8498482657 10.9756557951 5.4186846979 1.2482427056 >
0.3712714432 1.4569043157 -0.5584197889 -0.1727449747 >
0.1417728738
CT5 -1.1142200709 -1.2284733824 0.0015884588
2.0815697617 2.4484817065 0.5999392654 -0.9376154479 >
0.0194524280 0.0091309572 -0.5455722673 0.0031988543 >
-0.0007931089
CT6 -1.0474852083 1.1870433961 -0.1226122645
1.7485441206 2.0794267446 0.4500782639 0.3691650916 >
0.2651324883 0.0390408399 0.2598771709 0.0126893523 >
0.0786754336
CT7 -1.0856385620 3.0900717744 -0.0086411419
1.9676131304 3.5757096743 0.9372076036 -1.2210864220 >
0.0168408832 -0.0664181848 -1.3695133855 0.0099633959 >
-0.0261506073
CT8 2.5766971372 3.5076886547 -0.0083836285
2.5238800690 5.1798153509 1.7741056954 1.3906767305 >
-0.0120887589 -0.0132966574 1.3165041940 -0.0075919923 >
-0.0115233318
CT9 2.9498449130 -3.4223416651 0.0013316564
3.1867989131 4.6750797329 1.8335934501 -2.0301147680 >
-0.0009699193 0.0005064404 -1.5778146601 -0.0002701825 >
-0.0002204787
CT10 2.8819964324 -1.1018372315 -0.0035135170
2.0291491106 3.0072400326 0.5791681959 0.7624209654 >
-0.0078403349 0.0011245386 0.8192551189 -0.0053602877 >
-0.0045754630
CT11 -4.4322573879 0.5225505861 -0.0095371272
2.5183205696 2.1519447546 1.0247656350 -1.6652144871 >
0.0079736963 -0.0030784996 -0.6222600229 0.0054518009 >
-0.0051696439
CT12 -0.3568273160 1.8851146005 0.2864365280
6.7717139625 4.7440538137 4.2832350904 1.5049385339 >
0.0137041368 -0.0059798909 -2.3908431969 0.0145364988 >
-0.0374329503
CT13 4.8626632525 0.1655873453 -0.0127824961
5.9565949221 1.8000615181 1.7020853576 0.2648068026 >
-0.0229283137 -0.0007147208 0.0404290288 -0.0175386769 >
-0.0016385635
CT14 -1.0378167971 -3.5559028071 0.0071254026
2.6076505579 4.9676431775 1.7338057625 1.8032909057 >
0.0002190797 -0.0049483598 1.4801757573 -0.0023736820 >
-0.0055760159
CT15 -3.4656986870 -0.0650237230 0.4603150148
7.1043017543 0.7751476319 2.2459314243 -0.4141974645 >
1.3293303948 -0.0193336015 -0.0720719413 0.7519962941 >
-0.0115202670
CT16 0.7486006641 -2.1818876315 0.5826276665
11.1609527696 5.8300819584 5.2664972588 -1.1933679733 >
1.0534889854 -0.3314738400 2.1535997851 -0.0368653863 >
0.0327614030
CT17 -4.4692732362 -0.5828421315 -0.0091136955
2.5300804374 1.9895903735 1.0175933104 1.3729899705 >
0.0049424588 0.0042347609 0.6683702721 0.0044711097 >
0.0051375733
CT18 2.7804414515 0.9509544816 -0.5794025481
7.7210037288 10.8018441529 5.3457736498 1.2133261305 >
-0.4138060678 -1.4481222255 -0.5446658135 0.1720299789 >
-0.1438743354
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.002792I A.U.
7.1024487861 0.7708205938 2.2284393179 -0.4271086957 >
-1.2891080516 0.0196244796 -0.0750354608 -0.7299704706 >
0.0131050351
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.4553138691 1.2240563781 0.4334517831 0.0555395346 >
-0.2885184335 0.0311754018 -0.2272389635 -0.0529073247 >
0.0158901259
CT 3 0.7473341119 -2.1842480649 -0.5717179493
11.1332307558 5.8165434253 5.2425256504 -1.2081484353 >
-1.0734869319 0.3262397407 2.1354244543 0.0251504829 >
-0.0409682041
CT 4 2.7843687111 0.9433791475 0.5742060800
7.8465675772 10.9800232137 5.4185100735 1.2593302604 >
0.3739110453 1.4578632915 -0.5572654639 -0.1715373924 >
0.1417420322
CT 5 -1.1142200709 -1.2284733824 0.0015884588
2.0839044416 2.4443080551 0.5981682746 -0.9420854531 >
0.0194452765 0.0091352159 -0.5420775757 0.0033517397 >
-0.0014705195
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.7465087498 2.0765978087 0.4508271506 0.3651518634 >
0.2644016220 0.0393444334 0.2572962089 0.0128957881 >
0.0787474299
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.9673287654 3.5763608560 0.9370165961 -1.2225328488 >
0.0168334614 -0.0664558431 -1.3711090833 0.0096911289 >
-0.0255110027
CT 8 2.5766971372 3.5076886547 -0.0083836285
2.5228380864 5.1824155947 1.7735011786 1.3918862163 >
-0.0120381132 -0.0133059266 1.3190684048 -0.0072629192 >
-0.0111826759
CT 9 2.9498449130 -3.4223416651 0.0013316564
3.1879398125 4.6758534028 1.8340100409 -2.0329447687 >
-0.0009486803 0.0005203760 -1.5791279915 -0.0001892890 >
-0.0003894873
CT 10 2.8819964324 -1.1018372315 -0.0035135170
2.0304727637 3.0058735060 0.5793434829 0.7621533478 >
-0.0077445021 0.0011225610 0.8179835532 -0.0050966551 >
-0.0047016935
CT 11 -4.4322573879 0.5225505861 -0.0095371272
2.5220548930 2.1513826817 1.0270469255 -1.6661029067 >
0.0079268525 -0.0030533552 -0.6216642059 0.0051545190 >
-0.0049518250
CT 12 -0.3568273160 1.8851146005 0.2864365280
6.7628795903 4.7464117730 4.2847713370 1.5019684279 >
0.0140179687 -0.0062798768 -2.3899990410 0.0147075684 >
-0.0373720421
CT 13 4.8626632525 0.1655873453 -0.0127824961
5.9585154564 1.7995870022 1.7021586032 0.2632177638 >
-0.0228529712 -0.0006924219 0.0395522929 -0.0173233732 >
-0.0017459890
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.6075780213 4.9684490524 1.7332841969 1.8059457681 >
0.0002069245 -0.0049506297 1.4824244732 -0.0022662473 >
-0.0057616740
CT 15 -3.4656986870 -0.0650237230 0.4603150148
7.0995162870 0.7736315020 2.2453273464 -0.4155319904 >
1.3289150018 -0.0190636538 -0.0696901050 0.7524788372 >
-0.0128401687
CT 16 0.7486006641 -2.1818876315 0.5826276665
11.1725994396 5.8307730409 5.2672728803 -1.1927881629 >
1.0560949109 -0.3314914658 2.1535256243 -0.0374711471 >
0.0320644583
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
2.5318104062 1.9888175665 1.0152187499 1.3722727262 >
0.0049615779 0.0041622412 0.6658681318 0.0042050245 >
0.0048576220
CT 18 2.7804414515 0.9509544816 -0.5794025481
7.7178084163 10.8062244128 5.3455599477 1.2240212245 >
-0.4161381999 -1.4491323039 -0.5435678311 0.1722407254 >
-0.1447662154
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.015107I A.U.
7.0926997998 0.7720535945 2.2276558063 -0.4257320454 >
-1.2875926639 0.0196106856 -0.0758316186 -0.7295430117 >
0.0130552714
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.4562567935 1.2243622161 0.4335503183 0.0557355243 >
-0.2884096773 0.0308499775 -0.2261743016 -0.0529634110 >
0.0158789095
CT 3 0.7473341119 -2.1842480649 -0.5717179493
11.1142130694 5.8114752065 5.2387333486 -1.2036124505 >
-1.0709955441 0.3265779735 2.1235544214 0.0247930576 >
-0.0406863634
CT 4 2.7843687111 0.9433791475 0.5742060800
7.8365912079 10.9577780238 5.4139289304 1.2499169619 >
0.3716626324 1.4542999462 -0.5560489372 -0.1710964805 >
0.1420421004
CT 5 -1.1142200709 -1.2284733824 0.0015884588
2.0848249374 2.4457727777 0.5985027623 -0.9412666789 >
0.0193980979 0.0091046002 -0.5421461663 0.0033514424 >
-0.0014678806
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.7475523899 2.0780470495 0.4509332129 0.3667841562 >
0.2642874386 0.0398074312 0.2585765493 0.0129511084 >
0.0786765786
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.9678745849 3.5751824032 0.9369304019 -1.2218533784 >
0.0168858407 -0.0663671788 -1.3698025177 0.0096923189 >
-0.0254968855
CT 8 2.5766971372 3.5076886547 -0.0083836285
2.5228758815 5.1796907556 1.7732084809 1.3905567338 >
-0.0120367227 -0.0133039017 1.3179220734 -0.0072617316 >
-0.0111773448
CT 9 2.9498449130 -3.4223416651 0.0013316564
3.1873543869 4.6743720342 1.8336698774 -2.0310842297 >
-0.0009514708 0.0005172012 -1.5780500648 -0.0001900763 >
-0.0003905509
CT 10 2.8819964324 -1.1018372315 -0.0035135170
2.0306215264 3.0058931593 0.5796725293 0.7621770254 >
-0.0077494403 0.0011060324 0.8175862340 -0.0050971661 >
-0.0046987865
CT 11 -4.4322573879 0.5225505861 -0.0095371272
2.5218164571 2.1510517325 1.0268105727 -1.6642890458 >
0.0079274905 -0.0030516575 -0.6215203723 0.0051551686 >
-0.0049507073
CT 12 -0.3568273160 1.8851146005 0.2864365280
6.7612639486 4.7429837458 4.2837581028 1.4961486942 >
0.0139442623 -0.0064794749 -2.3789724774 0.0147156355 >
-0.0373465766
CT 13 4.8626632525 0.1655873453 -0.0127824961
5.9558398174 1.8008379623 1.7019636835 0.2633738244 >
-0.0228365983 -0.0006975851 0.0397146615 -0.0173138876 >
-0.0017457421
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.6079906619 4.9659511050 1.7330060162 1.8038529571 >
0.0002047106 -0.0049478524 1.4813912675 -0.0022652125 >
-0.0057584788
CT 15 -3.4656986870 -0.0650237230 0.4603150148
7.0897736678 0.7748504939 2.2445327159 -0.4141783540 >
1.3273300333 -0.0190493202 -0.0704855534 0.7520283894 >
-0.0127893138
CT 16 0.7486006641 -2.1818876315 0.5826276665
11.1534892761 5.8256787170 5.2634595894 -1.1882806598 >
1.0536410185 -0.3317842860 2.1415942552 -0.0370777904 >
0.0318062104
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
2.5318456309 1.9885782077 1.0150335556 1.3717049562 >
0.0049675825 0.0041590865 0.6660358758 0.0042058915 >
0.0048547743
CT 18 2.7804414515 0.9509544816 -0.5794025481
7.7080543130 10.7844625411 5.3410537401 1.2148354149 >
-0.4137770308 -1.4455621756 -0.5424292032 0.1717880200 >
-0.1450327320
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.039002I A.U.
7.0362650129 0.7791001392 2.2230772473 -0.4178212841 >
-1.2788023391 0.0195211979 -0.0803123065 -0.7270458975 >
0.0127689037
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.4616416457 1.2260920409 0.4341229804 0.0568527923 >
-0.2877564469 0.0289880406 -0.2200692123 -0.0532895398 >
0.0158104997
CT 3 0.7473341119 -2.1842480649 -0.5717179493
11.0044610481 5.7819606854 5.2166436392 -1.1774858421 >
-1.0566291922 0.3284522793 2.0556595899 0.0227219304 >
-0.0390455432
CT 4 2.7843687111 0.9433791475 0.5742060800
7.7787903615 10.8297049443 5.3873159249 1.1961845737 >
0.3588008480 1.4338070943 -0.5490138194 -0.1685545281 >
0.1437747328
CT 5 -1.1142200709 -1.2284733824 0.0015884588
2.0900932631 2.4541061458 0.6004435805 -0.9365756373 >
0.0191262779 0.0089288860 -0.5425509519 0.0033497222 >
-0.0014523972
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.7534943710 2.0862911615 0.4515497641 0.3761249997 >
0.2635961027 0.0424526229 0.2659086119 0.0132758732 >
0.0782665375
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.9709651334 3.5682958857 0.9364254397 -1.2178793184 >
0.0171840578 -0.0658553609 -1.3622474573 0.0096988269 >
-0.0254143560
CT 8 2.5766971372 3.5076886547 -0.0083836285
2.5230552903 5.1638445930 1.7714893103 1.3828550912 >
-0.0120279050 -0.0132914584 1.3112596990 -0.0072546949 >
-0.0111461780
CT 9 2.9498449130 -3.4223416651 0.0013316564
3.1838958048 4.6656619281 1.8316770001 -2.0202693772 >
-0.0009673789 0.0004989703 -1.5717724879 -0.0001946481 >
-0.0003966545
CT 10 2.8819964324 -1.1018372315 -0.0035135170
2.0314521576 3.0059479225 0.5815849202 0.7622739221 >
-0.0077769552 0.0010111574 0.8152815451 -0.0051000255 >
-0.0046818056
CT 11 -4.4322573879 0.5225505861 -0.0095371272
2.5203734207 2.1490454548 1.0254317523 -1.6537887158 >
0.0079308733 -0.0030420211 -0.6206752881 0.0051588515 >
-0.0049440452
CT 12 -0.3568273160 1.8851146005 0.2864365280
6.7512080135 4.7230743473 4.2777928324 1.4626300319 >
0.0135295356 -0.0076208075 -2.3157620214 0.0147612833 >
-0.0371974576
CT 13 4.8626632525 0.1655873453 -0.0127824961
5.9402089146 1.8079901606 1.7008130597 0.2642109213 >
-0.0227410392 -0.0007271106 0.0406447278 -0.0172585598 >
-0.0017441844
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.6103162835 4.9514348088 1.7313734021 1.7917274496 >
0.0001918868 -0.0049316676 1.4753578957 -0.0022591235 >
-0.0057398406
CT 15 -3.4656986870 -0.0650237230 0.4603150148
7.0333753676 0.7818169334 2.2398892470 -0.4064002518 >
1.3181367809 -0.0189563538 -0.0749626168 0.7493969867 >
-0.0124965100
CT 16 0.7486006641 -2.1818876315 0.5826276665
11.0432031237 5.7960137215 5.2412474504 -1.1623184384 >
1.0394910356 -0.3333983557 2.0733478304 -0.0348004124 >
0.0303022402
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
2.5319614361 1.9871198769 1.0139480113 1.3683545177 >
0.0050020403 0.0041408287 0.6669552590 0.0042109182 >
0.0048382046
CT 18 2.7804414515 0.9509544816 -0.5794025481
7.6515418495 10.6591694916 5.3148761865 1.1624003714 >
-0.4002660517 -1.4250324620 -0.5358422937 0.1691777602 >
-0.1465733648
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.077996I A.U.
6.8467759090 0.8016326288 2.2071508719 -0.3919767313 >
-1.2490598771 0.0191055668 -0.0938023571 -0.7183746207 >
0.0118293729
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.4787869361 1.2313880873 0.4360736427 0.0603926094 >
-0.2852710377 0.0230065651 -0.2002803805 -0.0544027616 >
0.0155372801
CT 3 0.7473341119 -2.1842480649 -0.5717179493
10.6400478173 5.6806763571 5.1407491060 -1.0914312205 >
-1.0090853024 0.3337188611 1.8377423155 0.0157430214 >
-0.0334242093
CT 4 2.7843687111 0.9433791475 0.5742060800
7.5841154267 10.4082199969 5.2967675907 1.0250675457 >
0.3175080328 1.3666433319 -0.5255051806 -0.1601462548 >
0.1495358758
CT 5 -1.1142200709 -1.2284733824 0.0015884588
2.1070013177 2.4802618531 0.6070122559 -0.9214018602 >
0.0182295273 0.0083574463 -0.5439937216 0.0033438845 >
-0.0013978742
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.7721982360 2.1121634308 0.4536516102 0.4061469999 >
0.2609027281 0.0509007963 0.2895465124 0.0144226585 >
0.0768921575
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.9804674122 3.5443385370 0.9346518409 -1.2040207990 >
0.0181231846 -0.0641537975 -1.3369650186 0.0097159721 >
-0.0251272596
CT 8 2.5766971372 3.5076886547 -0.0083836285
2.5231349402 5.1096831017 1.7653971832 1.3569093715 >
-0.0119886154 -0.0132406064 1.2885516745 -0.0072289683 >
-0.0110375111
CT 9 2.9498449130 -3.4223416651 0.0013316564
3.1713860541 4.6347026976 1.8246780323 -1.9833867376 >
-0.0010177286 0.0004395401 -1.5502093722 -0.0002102622 >
-0.0004163884
CT 10 2.8819964324 -1.1018372315 -0.0035135170
2.0338363264 3.0053716053 0.5880975861 0.7620985012 >
-0.0078560604 0.0007025116 0.8074792634 -0.0051084618 >
-0.0046232384
CT 11 -4.4322573879 0.5225505861 -0.0095371272
2.5147177463 2.1411814482 1.0206677198 -1.6185131720 >
0.0079382132 -0.0030120111 -0.6176748494 0.0051699087 >
-0.0049191677
CT 12 -0.3568273160 1.8851146005 0.2864365280
6.7087824882 4.6553491299 4.2564832166 1.3522363147 >
0.0122827308 -0.0112789920 -2.1111671566 0.0149017550 >
-0.0366755135
CT 13 4.8626632525 0.1655873453 -0.0127824961
5.8859046624 1.8308811131 1.6966596637 0.2662093901 >
-0.0224103591 -0.0008217304 0.0436423202 -0.0170672668 >
-0.0017374243
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.6173046582 4.9019408695 1.7256028672 1.7508672098 >
0.0001487844 -0.0048759349 1.4544412356 -0.0022373962 >
-0.0056755874
CT 15 -3.4656986870 -0.0650237230 0.4603150148
6.8440038757 0.8040926269 2.2237382196 -0.3809942393 >
1.2870399629 -0.0185248946 -0.0884466728 0.7402605014 >
-0.0115338978
CT 16 0.7486006641 -2.1818876315 0.5826276665
10.6770112213 5.6942318392 5.1649303541 -1.0768099431 >
0.9926652322 -0.3378240598 1.8542927136 -0.0271501004 >
0.0251426986
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
2.5312305475 1.9813116359 1.0101280072 1.3563060908 >
0.0051137854 0.0040795848 0.6694009761 0.0042276480 >
0.0047814933
CT 18 2.7804414515 0.9509544816 -0.5794025481
7.4612130922 10.2468010901 5.2258109134 0.9953998325 >
-0.3568369432 -1.3577738386 -0.5138041093 0.1605405558 >
-0.1517180839
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.138651I A.U.
6.3715977106 0.8506443656 2.1631326492 -0.3318154396 >
-1.1728945683 0.0173859096 -0.1179494554 -0.6946018571 >
0.0096246320
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.5150656748 1.2410755502 0.4411378440 0.0679091239 >
-0.2771191477 0.0097859646 -0.1552201371 -0.0573141027 >
0.0145575206
CT 3 0.7473341119 -2.1842480649 -0.5717179493
9.7518847291 5.4120466938 4.9383990260 -0.8875651636 >
-0.8945210866 0.3403072547 1.3563425260 -0.0018795195 >
-0.0186327752
CT 4 2.7843687111 0.9433791475 0.5742060800
7.0922729409 9.4055425369 5.0612186644 0.6556716884 >
0.2262905212 1.2086788982 -0.4677802818 -0.1398895397 >
0.1635813331
CT 5 -1.1142200709 -1.2284733824 0.0015884588
2.1434992965 2.5332805613 0.6237375714 -0.8866653407 >
0.0160863506 0.0070425077 -0.5479147971 0.0033280149 >
-0.0012454387
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.8104847707 2.1648262591 0.4591166248 0.4724769477 >
0.2517548639 0.0692111788 0.3423965509 0.0176703053 >
0.0734814106
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.9980843893 3.4780210088 0.9296115566 -1.1656371769 >
0.0200589111 -0.0599814237 -1.2737518253 0.0097288310 >
-0.0243450009
CT 8 2.5766971372 3.5076886547 -0.0083836285
2.5191490556 4.9663942869 1.7477272110 1.2909288663 >
-0.0118226378 -0.0130499250 1.2291647023 -0.0071487346 >
-0.0107355555
CT 9 2.9498449130 -3.4223416651 0.0013316564
3.1333663956 4.5447803431 1.8048174183 -1.8867724271 >
-0.0011233732 0.0003020649 -1.4925512958 -0.0002511843 >
-0.0004603485
CT 10 2.8819964324 -1.1018372315 -0.0035135170
2.0365761180 2.9982675031 0.6049727937 0.7582394013 >
-0.0079664260 -0.0000065409 0.7873594753 -0.0051205383 >
-0.0044653129
CT 11 -4.4322573879 0.5225505861 -0.0095371272
2.4944835157 2.1138317704 1.0077301857 -1.5296211912 >
0.0079268822 -0.0029503017 -0.6088865970 0.0051868977 >
-0.0048389528
CT 12 -0.3568273160 1.8851146005 0.2864365280
6.5458727138 4.4783624412 4.1936426704 1.0904621051 >
0.0100778705 -0.0193080498 -1.6481461844 0.0151681449 >
-0.0352386312
CT 13 4.8626632525 0.1655873453 -0.0127824961
5.7364423278 1.8804594451 1.6840305505 0.2660032129 >
-0.0215133736 -0.0010283518 0.0502615432 -0.0165472022 >
-0.0017103963
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.6285784412 4.7716649155 1.7089518449 1.6471363634 >
0.0000413068 -0.0047257916 1.3974138393 -0.0021736794 >
-0.0055014360
CT 15 -3.4656986870 -0.0650237230 0.4603150148
6.3690856067 0.8525388661 2.1791097399 -0.3218888360 >
1.2074745908 -0.0167425742 -0.1126205969 0.7152282026 >
-0.0092629730
CT 16 0.7486006641 -2.1818876315 0.5826276665
9.7844826938 5.4244012255 4.9614422414 -0.8742779783 >
0.8798465888 -0.3425234925 1.3703148039 -0.0079772248 >
0.0115207741
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
2.5213761702 1.9604698085 0.9992528874 1.3206013797 >
0.0053637386 0.0039256712 0.6712422113 0.0042666047 >
0.0046310286
CT 18 2.7804414515 0.9509544816 -0.5794025481
6.9803785033 9.2655871667 4.9941248362 0.6347858130 >
-0.2605494374 -1.1997471612 -0.4595246369 0.1397140748 >
-0.1643972081
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.233223I A.U.
5.4433484906 0.9163646558 2.0567961959 -0.2316783672 >
-1.0171897703 0.0121549935 -0.1326950861 -0.6389741890 >
0.0059575777
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.5533401934 1.2435666196 0.4514751281 0.0775540790 >
-0.2538081052 -0.0091628288 -0.0838575263 -0.0634205222 >
0.0114587138
CT 3 0.7473341119 -2.1842480649 -0.5717179493
8.1058524744 4.8279068653 4.4900433191 -0.5433870365 >
-0.6895987944 0.3289274150 0.6567758682 -0.0362993490 >
0.0124147408
CT 4 2.7843687111 0.9433791475 0.5742060800
6.1188622796 7.6392924502 4.5618681469 0.1505173006 >
0.0943906898 0.9374168450 -0.3636850253 -0.1034331470 >
0.1889565025
CT 5 -1.1142200709 -1.2284733824 0.0015884588
2.1838783656 2.5818909514 0.6562320288 -0.8269041559 >
0.0123151232 0.0048957530 -0.5541569990 0.0032831683 >
-0.0008970762
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.8474449779 2.2165619094 0.4702774200 0.5659254159 >
0.2251899882 0.0936453229 0.4207168243 0.0254014497 >
0.0671425625
CT 7 -1.0856385620 3.0900717744 -0.0086411419
2.0034061510 3.3163100758 0.9165169732 -1.0742121779 >
0.0221394711 -0.0520460921 -1.1472911296 0.0096491175 >
-0.0226153358
CT 8 2.5766971372 3.5076886547 -0.0083836285
2.4871121533 4.6452735249 1.7007448815 1.1550693910 >
-0.0112013521 -0.0123965352 1.1015434220 -0.0069103951 >
-0.0100016279
CT 9 2.9498449130 -3.4223416651 0.0013316564
3.0252932045 4.3109781975 1.7538815507 -1.6786126018 >
-0.0012461151 0.0000776913 -1.3621850338 -0.0003369310 >
-0.0005195752
CT 10 2.8819964324 -1.1018372315 -0.0035135170
2.0231544425 2.9549072263 0.6391124933 0.7362212636 >
-0.0078368931 -0.0011395139 0.7443179964 -0.0050925799 >
-0.0041051349
CT 11 -4.4322573879 0.5225505861 -0.0095371272
2.4240061075 2.0286284156 0.9773904034 -1.3511990709 >
0.0077536558 -0.0028616080 -0.5848808193 0.0051550513 >
-0.0045990548
CT 12 -0.3568273160 1.8851146005 0.2864365280
6.0146619329 4.0923768651 4.0242106156 0.6450765822 >
0.0089375442 -0.0305552513 -0.9346937689 0.0153566848 >
-0.0320684649
CT 13 4.8626632525 0.1655873453 -0.0127824961
5.3794713284 1.9419438250 1.6473853853 0.2467817563 >
-0.0194668968 -0.0013044928 0.0590422417 -0.0153331832 >
-0.0016176722
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.6172781396 4.4806721515 1.6648451066 1.4367976089 >
-0.0001569778 -0.0043791730 1.2659102545 -0.0020055375 >
-0.0050917612
CT 15 -3.4656986870 -0.0650237230 0.4603150148
5.4411844955 0.9174426551 2.0713725767 -0.2236577039 >
1.0451695854 -0.0113393861 -0.1275916903 0.6567946670 >
-0.0054469103
CT 16 0.7486006641 -2.1818876315 0.5826276665
8.1302930044 4.8380632567 4.5105335937 -0.5325895001 >
0.6781194232 -0.3283245379 0.6667204454 0.0289975625 >
-0.0172309687
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
2.4641404472 1.8925493654 0.9714712880 1.2271606134 >
0.0056922200 0.0036144348 0.6573515718 0.0043086506 >
0.0042933875
CT 18 2.7804414515 0.9509544816 -0.5794025481
6.0286648448 7.5361512675 4.5029349895 0.1411972819 >
-0.1198678132 -0.9289274151 -0.3610991057 0.1021747524 >
-0.1877434480
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.385897I A.U.
4.0725793603 0.9393436029 1.8307614705 -0.1197732476 >
-0.7687711563 0.0035638792 -0.1048073073 -0.5307622590 >
0.0021531284
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.4948841782 1.1951195536 0.4649661271 0.0809689200 >
-0.2036087762 -0.0222990266 -0.0110213667 -0.0725552248 >
0.0044519684
CT 3 0.7473341119 -2.1842480649 -0.5717179493
5.8375911805 3.8224337488 3.6822206739 -0.1801574419 >
-0.4316125881 0.2659637074 0.0938066557 -0.0836733627 >
0.0588209675
CT 4 2.7843687111 0.9433791475 0.5742060800
4.6516719765 5.3799278099 3.7079905345 -0.1925997223 >
-0.0078102506 0.6064974633 -0.2407748611 -0.0560626054 >
0.2170884155
CT 5 -1.1142200709 -1.2284733824 0.0015884588
2.1299592562 2.4940480762 0.6947065028 -0.7331519832 >
0.0076806591 0.0025238141 -0.5457524087 0.0031275126 >
-0.0003293406
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.7920142172 2.1537848144 0.4847725811 0.6154700523 >
0.1700153647 0.1041075176 0.4781135048 0.0388785573 >
0.0592003257
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.9164345733 2.9608373722 0.8828584491 -0.8913829837 >
0.0212883675 -0.0402041771 -0.9357726234 0.0093716902 >
-0.0198445048
CT 8 2.5766971372 3.5076886547 -0.0083836285
2.3396574834 4.0142753361 1.5839382454 0.9229285688 >
-0.0094704203 -0.0106255694 0.8772847782 -0.0062552688 >
-0.0084541826
CT 9 2.9498449130 -3.4223416651 0.0013316564
2.7447383117 3.7801654231 1.6316287537 -1.3139981864 >
-0.0012278864 -0.0001488170 -1.1125382096 -0.0004595933 >
-0.0005196875
CT 10 2.8819964324 -1.1018372315 -0.0035135170
1.9252853197 2.7775436239 0.6832538963 0.6647715233 >
-0.0068751854 -0.0022206537 0.6619017719 -0.0048335216 >
-0.0034131258
CT 11 -4.4322573879 0.5225505861 -0.0095371272
2.2106593895 1.8197460721 0.9131358233 -1.0617658411 >
0.0069685636 -0.0026872405 -0.5243302563 0.0048311103 >
-0.0039875868
CT 12 -0.3568273160 1.8851146005 0.2864365280
4.8020204075 3.3829569568 3.6153060951 0.1602590431 >
0.0119572160 -0.0373501904 -0.2844803599 0.0150150283 >
-0.0273487883
CT 13 4.8626632525 0.1655873453 -0.0127824961
4.6366274581 1.9214290201 1.5456643985 0.1849012831 >
-0.0156350785 -0.0013954419 0.0601632423 -0.0128898565 >
-0.0013835043
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.4754072235 3.9015638938 1.5543114018 1.0972684960 >
-0.0003768078 -0.0036788704 1.0162714547 -0.0016233131 >
-0.0042459574
CT 15 -3.4656986870 -0.0650237230 0.4603150148
4.0705085722 0.9397728457 1.8426886858 -0.1142741721 >
0.7873669589 -0.0025361715 -0.1004620368 0.5437943276 >
-0.0014348621
CT 16 0.7486006641 -2.1818876315 0.5826276665
5.8510255660 3.8295439180 3.6981137378 -0.1728123537 >
0.4243503878 -0.2631287682 0.0997380279 0.0792309589 >
-0.0603775093
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
2.2572147295 1.7160812398 0.9071803619 1.0244386015 >
0.0056113124 0.0030708278 0.5926170383 0.0041638272 >
0.0036383566
CT 18 2.7804414515 0.9509544816 -0.5794025481
4.5928456350 5.3208728859 3.6627118863 -0.1950589514 >
-0.0072016047 -0.5995252308 -0.2438217226 0.0533374382 >
-0.2140918769
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 0.649114I A.U.
2.5727867806 0.8375085632 1.4333095001 -0.0399208683 >
-0.4720127408 -0.0013452317 -0.0512283027 -0.3702597567 >
0.0004513922
CT 2 0.5963104671 2.1531985966 -0.1206781465
2.1378980747 1.0212871186 0.4595279309 0.0683671238 >
-0.1313894793 -0.0198446766 0.0319596882 -0.0772358572 >
-0.0041100709
CT 3 0.7473341119 -2.1842480649 -0.5717179493
3.5253508152 2.5254944203 2.5605074211 0.0135012879 >
-0.2108757024 0.1579231591 -0.0835295046 -0.1159544229 >
0.0923250536
CT 4 2.7843687111 0.9433791475 0.5742060800
2.9824471737 3.2155831365 2.5649619887 -0.2249060905 >
-0.0313687043 0.3143308017 -0.1491952553 -0.0144613780 >
0.2150413200
CT 5 -1.1142200709 -1.2284733824 0.0015884588
1.7965329017 2.0728219144 0.6835957149 -0.5679660618 >
0.0037835653 0.0007766957 -0.4716540558 0.0026239087 >
0.0001869005
CT 6 -1.0474852083 1.1870433961 -0.1226122645
1.5074113169 1.8128705632 0.4790513259 0.5296919082 >
0.0984666220 0.0836787400 0.4446662226 0.0502333704 >
0.0521953792
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.6019684243 2.2915767781 0.7939918270 -0.6064813995 >
0.0156431751 -0.0262092421 -0.6341080413 0.0088726481 >
-0.0168539629
CT 8 2.5766971372 3.5076886547 -0.0083836285
1.9127756505 2.9570643032 1.3256698828 0.5978858115 >
-0.0063007565 -0.0072976539 0.5674134735 -0.0047869819 >
-0.0058690030
CT 9 2.9498449130 -3.4223416651 0.0013316564
2.1502192315 2.8145097583 1.3653153068 -0.8228902621 >
-0.0009208442 -0.0002178477 -0.7343375466 -0.0005018956 >
-0.0003520683
CT 10 2.8819964324 -1.1018372315 -0.0035135170
1.6069199010 2.2826861016 0.6794443557 0.5134511183 >
-0.0048428854 -0.0024547438 0.5125038654 -0.0039407627 >
-0.0023504343
CT 11 -4.4322573879 0.5225505861 -0.0095371272
1.7294673359 1.4424748454 0.7855017840 -0.6812543528 >
0.0050051354 -0.0021693038 -0.4016242702 0.0037695322 >
-0.0028335566
CT 12 -0.3568273160 1.8851146005 0.2864365280
3.0697845949 2.3514753177 2.8199242840 -0.1149200750 >
0.0153500813 -0.0327620148 -0.0132942402 0.0140989526 >
-0.0236996215
CT 13 4.8626632525 0.1655873453 -0.0127824961
3.3708903205 1.6447673544 1.3007239082 0.0965579476 >
-0.0101053296 -0.0010559212 0.0431617625 -0.0089149291 >
-0.0009705410
CT 14 -1.0378167971 -3.5559028071 0.0071254026
2.0154728479 2.9000492840 1.3048967136 0.6723713776 >
-0.0004222456 -0.0025121897 0.6548251330 -0.0009834542 >
-0.0028558327
CT 15 -3.4656986870 -0.0650237230 0.4603150148
2.5704274153 0.8377286530 1.4414122961 -0.0368866077 >
0.4814362357 0.0023353315 -0.0482933598 0.3777094095 >
0.0003585609
CT 16 0.7486006641 -2.1818876315 0.5826276665
3.5292194168 2.5293756281 2.5702866807 0.0174737343 >
0.2074626064 -0.1548651757 -0.0802099055 0.1136597590 >
-0.0909682507
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
1.7694481443 1.3765642159 0.7766052352 0.6942689668 >
0.0043368370 0.0022075178 0.4483803706 0.0033697859 >
0.0025801825
CT 18 2.7804414515 0.9509544816 -0.5794025481
2.9543399001 3.1923215150 2.5368999776 -0.2274352068 >
0.0246791628 -0.3096704469 -0.1545325875 0.0106193977 >
-0.2114296176
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 1.153904I A.U.
1.3112917696 0.5826974292 0.9012813846 -0.0063901953 >
-0.2201508464 -0.0001367484 -0.0165085413 -0.2020861077 >
0.0010532183
CT 2 0.5963104671 2.1531985966 -0.1206781465
1.3771746528 0.6851804625 0.3810211281 0.0388536896 >
-0.0634432988 -0.0089931624 0.0329011904 -0.0623042802 >
-0.0069062001
CT 3 0.7473341119 -2.1842480649 -0.5717179493
1.7038540132 1.2953758785 1.3978554385 0.0398515240 >
-0.0790327881 0.0608725005 -0.0546203942 -0.0965744731 >
0.0745260576
CT 4 2.7843687111 0.9433791475 0.5742060800
1.5046361665 1.5529245020 1.3970375033 -0.1259014611 >
-0.0192838643 0.1218858165 -0.0840716191 0.0018624012 >
0.1513300015
CT 5 -1.1142200709 -1.2284733824 0.0015884588
1.1294572372 1.2881139617 0.5362122287 -0.3230442372 >
0.0013702693 -0.0000090844 -0.2977390939 0.0015856738 >
0.0003186686
CT 6 -1.0474852083 1.1870433961 -0.1226122645
0.9630438877 1.1555593033 0.3965625542 0.3114849717 >
0.0413273739 0.0465030653 0.2912944779 0.0433567939 >
0.0411817499
CT 7 -1.0856385620 3.0900717744 -0.0086411419
1.0163885470 1.3458808927 0.5874660763 -0.2941773504 >
0.0082640154 -0.0134293405 -0.3073894278 0.0072978442 >
-0.0129666116
CT 8 2.5766971372 3.5076886547 -0.0083836285
1.1668823616 1.6260308515 0.8760965566 0.2663350620 >
-0.0027868569 -0.0034298854 0.2576688201 -0.0025737959 >
-0.0028856302
CT 9 2.9498449130 -3.4223416651 0.0013316564
1.2641099994 1.5585377337 0.9006207032 -0.3586331105 >
-0.0004340814 -0.0001006146 -0.3365788564 -0.0003307367 >
-0.0000943697
CT 10 2.8819964324 -1.1018372315 -0.0035135170
1.0159111659 1.4116343371 0.5320247510 0.2933278070 >
-0.0024218010 -0.0016029054 0.2943341599 -0.0022975251 >
-0.0011644477
CT 11 -4.4322573879 0.5225505861 -0.0095371272
1.0157664122 0.9236345358 0.5587307736 -0.3110474013 >
0.0023706101 -0.0012709180 -0.2316551006 0.0020210501 >
-0.0014342817
CT 12 -0.3568273160 1.8851146005 0.2864365280
1.4892183099 1.2587718903 1.7080825087 -0.1359251652 >
0.0125127753 -0.0212249975 -0.0009253246 0.0117475926 >
-0.0203376334
CT 13 4.8626632525 0.1655873453 -0.0127824961
1.8077708849 1.0464972444 0.8588255436 0.0318252848 >
-0.0045259707 -0.0004981769 0.0182148506 -0.0043474609 >
-0.0004790900
CT 14 -1.0378167971 -3.5559028071 0.0071254026
1.2176219963 1.6030318865 0.8631850046 0.2910123963 >
-0.0002423038 -0.0011733663 0.2950476801 -0.0003492540 >
-0.0013148103
CT 15 -3.4656986870 -0.0650237230 0.4603150148
1.3091494783 0.5828673388 0.9054718042 -0.0051577194 >
0.2234817936 0.0007679607 -0.0151053407 0.2052466179 >
-0.0004043395
CT 16 0.7486006641 -2.1818876315 0.5826276665
1.7034655424 1.2967889804 1.4021006312 0.0415666943 >
0.0779829543 -0.0589179852 -0.0528387277 0.0955498017 >
-0.0722675403
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
1.0392323328 0.8879320998 0.5506250449 0.3316817435 >
0.0021419913 0.0011666698 0.2529170463 0.0018422265 >
0.0013216439
CT 18 2.7804414515 0.9509544816 -0.5794025481
1.4956833549 1.5480531948 1.3844110999 -0.1288819208 >
0.0172155266 -0.1195083497 -0.0882004195 -0.0053039094 >
-0.1485767582
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 2.307592I A.U.
0.4732684730 0.2673000568 0.3913090687 -0.0002001770 >
-0.0736982023 0.0007682184 -0.0048273389 -0.0784760713 >
0.0010141908
CT 2 0.5963104671 2.1531985966 -0.1206781465
0.5438246003 0.3007940635 0.2083396411 0.0114290611 >
-0.0209383686 -0.0018265834 0.0122185262 -0.0299564049 >
-0.0035340917
CT 3 0.7473341119 -2.1842480649 -0.5717179493
0.5726479835 0.4550836434 0.5247952409 0.0179669620 >
-0.0212646778 0.0122696811 -0.0155267106 -0.0429775963 >
0.0286573344
CT 4 2.7843687111 0.9433791475 0.5742060800
0.5189386257 0.5267437836 0.5240274374 -0.0404362661 >
-0.0094446807 0.0319363824 -0.0292939883 -0.0008487624 >
0.0619492192
CT 5 -1.1142200709 -1.2284733824 0.0015884588
0.4403794436 0.4975239937 0.2698723442 -0.1053849026 >
0.0002741651 -0.0000910924 -0.1061846894 0.0005291268 >
0.0001866174
CT 6 -1.0474852083 1.1870433961 -0.1226122645
0.3890552397 0.4628272530 0.2160201899 0.1007623851 >
0.0118758263 0.0171964517 0.1059624739 0.0206850620 >
0.0209846941
CT 7 -1.0856385620 3.0900717744 -0.0086411419
0.4058908513 0.5005613295 0.2809028538 -0.0856845322 >
0.0029464455 -0.0047841592 -0.0885135190 0.0038048247 >
-0.0065499523
CT 8 2.5766971372 3.5076886547 -0.0083836285
0.4422961607 0.5643445023 0.3717078226 0.0665481636 >
-0.0006758063 -0.0009362596 0.0672846643 -0.0007773467 >
-0.0008394957
CT 9 2.9498449130 -3.4223416651 0.0013316564
0.4676141711 0.5437955234 0.3796340359 -0.0915099906 >
-0.0001055882 -0.0000052496 -0.0896701362 -0.0001066289 >
0.0000191791
CT 10 2.8819964324 -1.1018372315 -0.0035135170
0.4046153812 0.5417758137 0.2639118747 0.0994903615 >
-0.0007156783 -0.0005402187 0.0999470212 -0.0007667299 >
-0.0003258789
CT 11 -4.4322573879 0.5225505861 -0.0095371272
0.3847735869 0.4005416129 0.2654300625 -0.0891420627 >
0.0006251199 -0.0004754339 -0.0871320410 0.0006101744 >
-0.0004600131
CT 12 -0.3568273160 1.8851146005 0.2864365280
0.4988897867 0.4553459686 0.6843672927 -0.0611316735 >
0.0058908921 -0.0099427840 -0.0099597467 0.0064910941 >
-0.0117773216
CT 13 4.8626632525 0.1655873453 -0.0127824961
0.6081316183 0.4127972327 0.3620392097 0.0059276396 >
-0.0011784206 -0.0001335899 0.0041616337 -0.0012441314 >
-0.0001387819
CT 14 -1.0378167971 -3.5559028071 0.0071254026
0.4587956515 0.5567057197 0.3655327448 0.0767288613 >
-0.0000657430 -0.0003128649 0.0793782915 -0.0000526764 >
-0.0003458696
CT 15 -3.4656986870 -0.0650237230 0.4603150148
0.4721723624 0.2673745471 0.3927833209 0.0001256950 >
0.0743377271 -0.0005437839 -0.0044013417 0.0792967454 >
-0.0007050434
CT 16 0.7486006641 -2.1818876315 0.5826276665
0.5720456245 0.4553588045 0.5259166266 0.0185183540 >
0.0211091634 -0.0114804289 -0.0148505525 0.0426835602 >
-0.0273941960
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
0.3927431068 0.3865201438 0.2620258363 0.0982015304 >
0.0005705654 0.0003978796 0.0927560142 0.0005451441 >
0.0004148055
CT 18 2.7804414515 0.9509544816 -0.5794025481
0.5171390621 0.5265949220 0.5204019528 -0.0418896201 >
0.0091203703 -0.0311374223 -0.0310350091 -0.0007770708 >
-0.0607969513
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W= 5.957643I A.U.
0.0886930430 0.0592656125 0.0845525088 -0.0000033212 >
-0.0137111880 0.0002144259 -0.0009820743 -0.0160933507 >
0.0002185374
CT 2 0.5963104671 2.1531985966 -0.1206781465
0.1006109290 0.0637857889 0.0508790215 0.0014009547 >
-0.0036669525 -0.0001277704 0.0016417451 -0.0063347372 >
-0.0006793679
CT 3 0.7473341119 -2.1842480649 -0.5717179493
0.0996192776 0.0830587225 0.1003621520 0.0033551955 >
-0.0032648928 0.0011495418 -0.0022553978 -0.0083628598 >
0.0047719642
CT 4 2.7843687111 0.9433791475 0.5742060800
0.0925617224 0.0931566976 0.1002586864 -0.0056874679 >
-0.0022096197 0.0046914435 -0.0040856376 -0.0008297777 >
0.0115172723
CT 5 -1.1142200709 -1.2284733824 0.0015884588
0.0824491506 0.0918345424 0.0613040545 -0.0150047227 >
0.0000222468 -0.0000168330 -0.0161533315 0.0000789418 >
0.0000483677
CT 6 -1.0474852083 1.1870433961 -0.1226122645
0.0757210438 0.0884107100 0.0524933581 0.0138026226 >
0.0019191340 0.0032396561 0.0160909961 0.0042752079 >
0.0046364194
CT 7 -1.0856385620 3.0900717744 -0.0086411419
0.0780160296 0.0911781965 0.0612497316 -0.0120689600 >
0.0005533421 -0.0008946342 -0.0123173278 0.0008479790 >
-0.0014390218
CT 8 2.5766971372 3.5076886547 -0.0083836285
0.0812964511 0.0975272226 0.0740370560 0.0079039203 >
-0.0000788644 -0.0001249978 0.0083491024 -0.0001107097 >
-0.0001173885
CT 9 2.9498449130 -3.4223416651 0.0013316564
0.0847877552 0.0944407089 0.0751485148 -0.0115586734 >
-0.0000118891 0.0000033139 -0.0116703628 -0.0000147819 >
0.0000093530
CT 10 2.8819964324 -1.1018372315 -0.0035135170
0.0777723996 0.0991867297 0.0592294110 0.0152499920 >
-0.0001008962 -0.0000772156 0.0153339167 -0.0001168192 >
-0.0000361242
CT 11 -4.4322573879 0.5225505861 -0.0095371272
0.0747986150 0.0854814461 0.0598955297 -0.0140662915 >
0.0000821197 -0.0000900322 -0.0164564049 0.0000883562 >
-0.0000793250
CT 12 -0.3568273160 1.8851146005 0.2864365280
0.0886264165 0.0844672317 0.1345431174 -0.0118952597 >
0.0012280501 -0.0022022303 -0.0030871962 0.0015378382 >
-0.0028461368
CT 13 4.8626632525 0.1655873453 -0.0127824961
0.1026908161 0.0780193463 0.0717786002 0.0005203047 >
-0.0001525258 -0.0000182572 0.0004727683 -0.0001740221 >
-0.0000198792
CT 14 -1.0378167971 -3.5559028071 0.0071254026
0.0840174327 0.0962251012 0.0727608220 0.0102194144 >
-0.0000081863 -0.0000409425 0.0106722783 -0.0000022763 >
-0.0000454370
CT 15 -3.4656986870 -0.0650237230 0.4603150148
0.0884524172 0.0592770513 0.0848257946 0.0000434521 >
0.0137380862 -0.0001775890 -0.0009140467 0.0161713760 >
-0.0001548176
CT 16 0.7486006641 -2.1818876315 0.5826276665
0.0994902525 0.0830801540 0.1005144418 0.0034487948 >
0.0032632968 -0.0009966428 -0.0021349750 0.0083274612 >
-0.0045011622
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
0.0762241110 0.0828762930 0.0594077497 0.0156836247 >
0.0000745071 0.0000705720 0.0172879848 0.0000758222 >
0.0000673593
CT 18 2.7804414515 0.9509544816 -0.5794025481
0.0923513544 0.0932294913 0.0997099714 -0.0059565183 >
0.0022003738 -0.0045567153 -0.0044035555 0.0005123488 >
-0.0113055697
CT 1 -3.4621286193 -0.0660944171 -0.4699851277 -- FOR W=32.239080I A.U.
0.0032989251 0.0023663220 0.0033240852 -0.0000002236 >
-0.0005071748 0.0000074454 -0.0000364374 -0.0006190511 >
0.0000069424
CT 2 0.5963104671 2.1531985966 -0.1206781465
0.0036830012 0.0024879701 0.0020617493 0.0000413395 >
-0.0001308803 -0.0000024804 0.0000491332 -0.0002381526 >
-0.0000245840
CT 3 0.7473341119 -2.1842480649 -0.5717179493
0.0035593534 0.0030368975 0.0037014050 0.0001193049 >
-0.0001116889 0.0000347501 -0.0000760264 -0.0003039184 >
0.0001688237
CT 4 2.7843687111 0.9433791475 0.5742060800
0.0033499719 0.0033570089 0.0037014475 -0.0001757537 >
-0.0000814723 0.0001575208 -0.0001218607 -0.0000349151 >
0.0004134068
CT 5 -1.1142200709 -1.2284733824 0.0015884588
0.0030420079 0.0033578521 0.0023949403 -0.0004746851 >
0.0000005644 -0.0000005325 -0.0005241386 0.0000026407 >
0.0000019501
CT 6 -1.0474852083 1.1870433961 -0.1226122645
0.0028579884 0.0032930344 0.0021219986 0.0004276402 >
0.0000673405 0.0001179136 0.0005201075 0.0001596879 >
0.0001765468
CT 7 -1.0856385620 3.0900717744 -0.0086411419
0.0029043946 0.0033279053 0.0023713623 -0.0003895655 >
0.0000202694 -0.0000327149 -0.0003969491 0.0000323195 >
-0.0000546663
CT 8 2.5766971372 3.5076886547 -0.0083836285
0.0029580650 0.0034723914 0.0027481463 0.0002370273 >
-0.0000024325 -0.0000039671 0.0002545422 -0.0000036722 >
-0.0000037798
CT 9 2.9498449130 -3.4223416651 0.0013316564
0.0030686516 0.0033663429 0.0027844984 -0.0003582050 >
-0.0000003699 0.0000001440 -0.0003651698 -0.0000004901 >
0.0000003694
CT 10 2.8819964324 -1.1018372315 -0.0035135170
0.0028936411 0.0036023187 0.0023009764 0.0005002101 >
-0.0000033129 -0.0000024649 0.0005036631 -0.0000039270 >
-0.0000009692
CT 11 -4.4322573879 0.5225505861 -0.0095371272
0.0029019701 0.0033875800 0.0024349129 -0.0004984364 >
0.0000026400 -0.0000033704 -0.0006102575 0.0000029333 >
-0.0000029109
CT 12 -0.3568273160 1.8851146005 0.2864365280
0.0032076462 0.0030944536 0.0050044749 -0.0004338687 >
0.0000455329 -0.0000835872 -0.0001253926 0.0000595107 >
-0.0001110861
CT 13 4.8626632525 0.1655873453 -0.0127824961
0.0036250773 0.0028616694 0.0026632912 0.0000127650 >
-0.0000048274 -0.0000006018 0.0000134450 -0.0000056628 >
-0.0000006621
CT 14 -1.0378167971 -3.5559028071 0.0071254026
0.0030491262 0.0034240997 0.0027030348 0.0003237455 >
-0.0000002524 -0.0000013049 0.0003402320 -0.0000000212 >
-0.0000014619
CT 15 -3.4656986870 -0.0650237230 0.4603150148
0.0032895952 0.0023666150 0.0033341498 0.0000013122 >
0.0005066757 -0.0000061551 -0.0000341091 0.0006205208 >
-0.0000045548
CT 16 0.7486006641 -2.1818876315 0.5826276665
0.0035546112 0.0030372753 0.0037063920 0.0001225401 >
0.0001119183 -0.0000292183 -0.0000718192 0.0003028959 >
-0.0001587636
CT 17 -4.4692732362 -0.5828421315 -0.0091136955
0.0029588055 0.0033023230 0.0024279768 0.0005563372 >
0.0000023921 0.0000026090 0.0006404037 0.0000024798 >
0.0000024284
CT 18 2.7804414515 0.9509544816 -0.5794025481
0.0033435872 0.0033602550 0.0036828742 -0.0001851892 >
0.0000816306 -0.0001528571 -0.0001330674 0.0000233571 >
-0.0004058959
STOP
PROJECTION BASIS SET
A01O -4.2375467439 -0.0448645034 -0.0085083967 6.0
S 6
1 8588.5000000000 1.20501289
2 1297.2300000000 2.21620477
3 299.2960000000 3.62745250
4 87.3771000000 4.88845231
5 25.6789000000 4.83572052
6 3.7400400000 0.53822949
L 3
7 42.1175000000 1.34195780 5.58401753
8 9.6283700000 3.58711431 5.73336569
9 2.8533200000 -0.00512347 4.33295474
L 1
10 0.9056610000 0.66165918 1.25935210
L 1
11 0.2556110000 0.25620922 0.25906844
L 1
12 0.0845000000 0.11169986 0.06493980
D 1
13 5.1680000000 29.15572464
D 1
14 1.2920000000 2.57702633
D 1
15 0.3230000000 0.22777910
F 1
16 1.4000000000 3.13864741
A02N -0.4992795599 2.1122831446 0.0095174975 5.0
S 6
17 6293.4800000000 0.99196821
18 949.0440000000 1.82323973
19 218.7760000000 2.97989064
20 63.6916000000 4.00000703
21 18.8282000000 3.88100769
22 2.7202300000 0.38676433
L 3
23 30.6331000000 1.03850116 3.93561562
24 7.0261400000 2.83479441 3.87099402
25 2.1120500000 -0.00320800 2.96727076
L 1
26 0.6840090000 0.53605142 0.88668091
L 1
27 0.2008780000 0.21385006 0.19169269
L 1
28 0.0639000000 0.09058071 0.04579480
D 1
29 3.6520000000 15.87955404
D 1
30 0.9130000000 1.40356754
D 1
31 0.2282500000 0.12405902
F 1
32 1.0000000000 1.47215809
A03C 2.2133577738 -2.2571305068 0.0015983229 4.0
S 6
33 4563.2400000000 0.77820176
34 682.0240000000 1.44869481
35 154.9730000000 2.38308933
36 44.4553000000 3.20008901
37 13.0290000000 3.01300444
38 1.8277300000 0.24759863
L 3
39 20.9642000000 0.80062852 2.57359222
40 4.8033100000 2.12741989 2.40824822
41 1.4593300000 -0.00286791 1.86528133
L 1
42 0.4834560000 0.41321665 0.57462733
L 1
43 0.1455850000 0.16797613 0.12818461
L 1
44 0.0438000000 0.06823633 0.02856161
D 1
45 2.5040000000 8.20388425
D 1
46 0.6260000000 0.72512777
D 1
47 0.1565000000 0.06409285
F 1
48 0.8000000000 0.89105994
A04C 3.4910145536 0.0901934975 -0.0064047087 4.0
S 6
49 4563.2400000000 0.77820176
50 682.0240000000 1.44869481
51 154.9730000000 2.38308933
52 44.4553000000 3.20008901
53 13.0290000000 3.01300444
54 1.8277300000 0.24759863
L 3
55 20.9642000000 0.80062852 2.57359222
56 4.8033100000 2.12741989 2.40824822
57 1.4593300000 -0.00286791 1.86528133
L 1
58 0.4834560000 0.41321665 0.57462733
L 1
59 0.1455850000 0.16797613 0.12818461
L 1
60 0.0438000000 0.06823633 0.02856161
D 1
61 2.5040000000 8.20388425
D 1
62 0.6260000000 0.72512777
D 1
63 0.1565000000 0.06409285
F 1
64 0.8000000000 0.89105994
A05C 2.0569180623 2.2370769079 -0.0026489505 4.0
S 6
65 4563.2400000000 0.77820176
66 682.0240000000 1.44869481
67 154.9730000000 2.38308933
68 44.4553000000 3.20008901
69 13.0290000000 3.01300444
70 1.8277300000 0.24759863
L 3
71 20.9642000000 0.80062852 2.57359222
72 4.8033100000 2.12741989 2.40824822
73 1.4593300000 -0.00286791 1.86528133
L 1
74 0.4834560000 0.41321665 0.57462733
L 1
75 0.1455850000 0.16797613 0.12818461
L 1
76 0.0438000000 0.06823633 0.02856161
D 1
77 2.5040000000 8.20388425
D 1
78 0.6260000000 0.72512777
D 1
79 0.1565000000 0.06409285
F 1
80 0.8000000000 0.89105994
A06C -1.8947379950 -0.1093901050 0.0015392534 4.0
S 6
81 4563.2400000000 0.77820176
82 682.0240000000 1.44869481
83 154.9730000000 2.38308933
84 44.4553000000 3.20008901
85 13.0290000000 3.01300444
86 1.8277300000 0.24759863
L 3
87 20.9642000000 0.80062852 2.57359222
88 4.8033100000 2.12741989 2.40824822
89 1.4593300000 -0.00286791 1.86528133
L 1
90 0.4834560000 0.41321665 0.57462733
L 1
91 0.1455850000 0.16797613 0.12818461
L 1
92 0.0438000000 0.06823633 0.02856161
D 1
93 2.5040000000 8.20388425
D 1
94 0.6260000000 0.72512777
D 1
95 0.1565000000 0.06409285
F 1
96 0.8000000000 0.89105994
A07C -0.3715732011 -2.3631821872 0.0057843657 4.0
S 6
97 4563.2400000000 0.77820176
98 682.0240000000 1.44869481
99 154.9730000000 2.38308933
100 44.4553000000 3.20008901
101 13.0290000000 3.01300444
102 1.8277300000 0.24759863
L 3
103 20.9642000000 0.80062852 2.57359222
104 4.8033100000 2.12741989 2.40824822
105 1.4593300000 -0.00286791 1.86528133
L 1
106 0.4834560000 0.41321665 0.57462733
L 1
107 0.1455850000 0.16797613 0.12818461
L 1
108 0.0438000000 0.06823633 0.02856161
D 1
109 2.5040000000 8.20388425
D 1
110 0.6260000000 0.72512777
D 1
111 0.1565000000 0.06409285
F 1
112 0.8000000000 0.89105994
A08H 3.2896641442 -3.9957660637 0.0011885985 1.0
S 3
113 33.8650000000 0.25506932
114 5.0947900000 0.46010866
115 1.1587900000 0.67832145
S 1
116 0.3258400000 0.30737135
S 1
117 0.1027410000 0.12933556
S 1
118 0.0360000000 0.05890294
P 1
119 1.5000000000 2.36621477
P 1
120 0.3750000000 0.41829163
A09H 5.5237602314 0.2140060320 -0.0152363223 1.0
S 3
121 33.8650000000 0.25506932
122 5.0947900000 0.46010866
123 1.1587900000 0.67832145
S 1
124 0.3258400000 0.30737135
S 1
125 0.1027410000 0.12933556
S 1
126 0.0360000000 0.05890294
P 1
127 1.5000000000 2.36621477
P 1
128 0.3750000000 0.41829163
A10H 2.8547568170 4.1165998412 -0.0112895945 1.0
S 3
129 33.8650000000 0.25506932
130 5.0947900000 0.46010866
131 1.1587900000 0.67832145
S 1
132 0.3258400000 0.30737135
S 1
133 0.1027410000 0.12933556
S 1
134 0.0360000000 0.05890294
P 1
135 1.5000000000 2.36621477
P 1
136 0.3750000000 0.41829163
A11H -1.3693180580 -4.1428590886 0.0073124394 1.0
S 3
137 33.8650000000 0.25506932
138 5.0947900000 0.46010866
139 1.1587900000 0.67832145
S 1
140 0.3258400000 0.30737135
S 1
141 0.1027410000 0.12933556
S 1
142 0.0360000000 0.05890294
P 1
143 1.5000000000 2.36621477
P 1
144 0.3750000000 0.41829163
A12H -1.5365531167 3.7766087492 0.0223881984 1.0
S 3
145 33.8650000000 0.25506932
146 5.0947900000 0.46010866
147 1.1587900000 0.67832145
S 1
148 0.3258400000 0.30737135
S 1
149 0.1027410000 0.12933556
S 1
150 0.0360000000 0.05890294
P 1
151 1.5000000000 2.36621477
P 1
152 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 18 365
1 1 4.36261220E-02 7.62640226E-02-1.26316517E-01 3.50034230E-03 1.73388323E-01
1 2-2.02320682E-01-1.82261214E-01 4.96115229E-03 2.57587473E-01-1.30342404E-01
1 3-1.31842265E-01 4.00656970E-03 2.64288685E-01-5.59045928E-04-9.35187386E-03
1 4 1.07086784E-03 3.91592717E-02 1.17018661E-03 3.83486990E-03 3.93713621E-03
1 5 5.40200118E-05 1.44308561E-03-7.79474699E-06-9.90284692E-03 1.67552344E-02
1 6 1.62543649E-02 6.08832856E-04 1.24414738E-02-2.35028249E-04 4.55961660E-04
1 7 1.30243213E-02 1.33196979E-02-1.08973007E-04 2.66354166E-02 4.17686041E-04
1 8-9.03828435E-03-1.27018951E-04 2.28177055E-03 3.95383328E-04 5.20030216E-03
1 9 2.35961733E-03 2.32970887E-04 1.57732101E-03-2.58094470E-05-1.01392826E-04
1 10-2.63150428E-03-4.88196560E-03-3.61159546E-03-5.98207640E-03-1.46244030E-02
1 11 1.21868909E-02-5.35415769E-03-8.26003659E-03-2.24375026E-02 1.12942139E-02
1 12-1.03523939E-02-1.02912668E-02-4.46698044E-02-1.23453468E-02-2.79626349E-03
1 13-7.33858971E-04-2.85687133E-02-5.94127496E-04 7.57064878E-06-9.77118092E-05
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1 18-7.97625366E-04 3.58241557E-04 2.66217934E-05 2.37521978E-04 1.03503234E-03
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1 29-1.23173037E-03 5.78351238E-04 1.87963562E-04 1.09956256E-02 1.11777758E-03
1 30 5.84017210E-03 2.51155595E-02 2.09747346E-02-5.92856250E-02 1.09440591E-02
1 31 7.93688808E-03 8.60129342E-03-5.21642896E-05-3.05950833E-05-2.66713540E-05
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1 38-7.66497170E-03 7.03392005E-03 9.77560988E-04-2.23051947E-04-2.45663633E-02
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1 41 9.02000661E-05 5.04827386E-04-7.25853107E-05-9.38503611E-05 3.65111595E-04
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1 45-4.47001376E-04 1.16741955E-04 1.24838641E-04 9.02466565E-05 5.40001581E-05
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1 52 2.01778490E-02 1.10565532E-02 1.50763707E-03 1.12452537E-02 8.91705539E-04
1 53 4.67198111E-03 1.95443280E-04-1.85799240E-03-2.87784881E-04 1.12114624E-02
1 54-4.04738631E-03-5.06236948E-04-3.29422107E-03 3.66772474E-04-5.92192604E-04
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1 57 2.81908905E-02 9.13764668E-03-3.80754661E-02 2.13598893E-02 2.37019433E-03
1 58-2.98891376E-03-2.36664123E-02-8.53510751E-04 5.23200631E-05-2.57307725E-04
1 59 2.89783686E-04-6.23078974E-04 5.33012794E-04-4.06884299E-03 2.82809674E-03
1 60-9.64353561E-04 1.58435012E-03-5.49163598E-03 4.19772395E-03 2.15183310E-03
1 61 6.95461527E-04-3.42990998E-03 3.41968690E-03-1.51854138E-02-4.12936528E-03
1 62 4.26927788E-04 1.44419801E-03-5.80483420E-04-1.05414285E-03 3.50511041E-04
1 63-1.01985578E-03 5.63711620E-04 9.10665407E-05-2.13622353E-04-1.34499006E-03
1 64 1.07193943E-03 2.53798148E-03 1.69929492E-03 6.07537619E-03 9.33888334E-05
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18 54-1.74951309E-04 1.88704599E-03-5.73958625E-05 9.58184265E-05 8.49586059E-05
18 55 1.47164108E-03 2.66860136E-03-3.48291006E-03-9.17627319E-04 2.35252233E-02
18 56-5.49622441E-03-2.25055342E-03-6.77814672E-04 3.52577009E-02 2.13720287E-01
18 57 1.09392507E-01 2.99811897E-03 3.34785607E-02 1.00876572E-01 1.23050306E-02
18 58 1.24676492E-02 1.84646108E-02-5.27132138E-05 1.31493875E-04 9.24357516E-05
18 59-3.59860843E-05-5.85985251E-04 1.91411109E-04 3.22716244E-03 4.74139070E-04
18 60-1.51552082E-04 2.76587195E-04-4.69772244E-03 1.81710908E-03 4.26846793E-02
18 61-5.72780248E-03-3.12805850E-03 2.97078423E-04-5.88136022E-03 1.57767720E-03
18 62 1.28336094E-03-1.12928011E-04 1.31390376E-03 1.18941943E-04 7.68331071E-06
18 63-4.52727886E-04 1.59670479E-03-1.37358112E-04-7.24950008E-05-6.60142650E-04
18 64 5.52716278E-03 1.13486164E-02 3.79277867E-03-9.91465462E-03-3.87540348E-04
18 65-1.83600267E-04-8.43598667E-04-9.22961495E-04-8.59508879E-04-2.08349289E-03
18 66-6.97556668E-03-2.51099421E-02-6.22970972E-03 4.06295914E-03 9.54488557E-05
18 67 1.71792675E-03-3.42524354E-03-1.34781930E-03 5.05773550E-03-1.26698103E-02
18 68-7.70233054E-03-2.55667430E-02-1.16107842E-03 7.39710044E-03 1.73388977E-03
18 69-4.59842889E-04-2.86294381E-03 3.25005542E-03-4.37005566E-04-7.83503501E-03
18 70 6.81043943E-05-1.76466689E-03-1.97227461E-03-1.45688970E-03-1.01896668E-04
18 71-4.42450732E-05 8.06276185E-04-6.22902708E-05-9.99901439E-04 3.00367750E-03
18 72 6.67241215E-03 1.06823802E-02 1.52364287E-04 5.38545126E-03-5.90420161E-04
18 73-4.57367453E-04 7.34963335E-04 1.05921648E-03 7.07579116E-04 7.04629785E-04
FOCK MATRIX ELEMENTS
-0.8001273610 0.0103438773 -0.9670980702 -0.0191182812 >
-0.0093253131 -0.6401239854 -0.0111624266 -0.0721392748 >
0.0146292979 -0.6466941170 -0.0611675573 -0.0189485580 >
-0.0819444898 -0.0015620926 -0.8088047975 -0.0670709329 >
-0.1448000543 -0.0172739017 -0.0070736098 -0.1195465329 >
-0.9448176099 -0.0171592345 -0.1518968973 0.0038946737 >
0.0240168578 0.0346907890 -0.1538509053 -0.8688897429 >
0.0037813851 0.1012728272 -0.0039499452 0.0741570777 >
-0.0006781057 -0.0371484428 0.0381136412 -0.7445921564 >
-0.0034412392 0.0041733711 -0.0769504550 0.0176157767 >
0.0374101341 0.0024278845 -0.0013592950 0.0089104127 >
-0.7156743019 -0.0010634551 0.0179755325 0.0814754663 >
0.0850665451 0.0181108718 0.0006967713 -0.0032267502 >
0.0364666101 0.1030219689 -0.8051052753 -0.1591785046 >
0.0114583205 -0.0089964418 -0.0004364282 0.0652744491 >
-0.0434481208 -0.0103893816 0.0018714758 0.0049316551 >
0.0013039510 -0.6596241064 -0.0372597069 0.0944789653 >
-0.0146251535 0.0665843350 0.0220907306 0.0929946968 >
0.0591114663 -0.0114226571 -0.0014375116 -0.0025227747 >
0.0049893189 -0.5576538319 -0.0000981339 0.0321969719 >
0.0189217412 -0.0762807743 0.0023997038 0.0024035754 >
-0.0100333719 0.0249453541 -0.0293371107 0.0968642113 >
0.0006768827 -0.0047496399 -0.7065681590 0.0131421574 >
-0.0034864238 0.0758517617 -0.0035788081 0.1021162192 >
-0.0266252945 0.0103251975 -0.0006782262 0.0288150081 >
0.0363100847 -0.0131326071 0.0038389909 0.0087421744 >
-0.6932060660 0.3125498576 -0.0234117379 -0.0327474292 >
-0.0142277370 0.0608820453 0.0541226207 0.0146718463 >
-0.0035236976 0.0034752426 0.0009064168 0.1592653820 >
-0.0528824769 0.0001521160 -0.0132808906 -0.8000744593 >
0.0323719940 -0.0011954449 -0.2279096454 -0.0471431198 >
-0.0829004097 -0.0149386007 0.0049892028 -0.0048601082 >
-0.0768267008 0.0812978330 -0.0092883115 0.0215907839 >
0.0188089782 0.0757057454 0.0195282952 -0.6394991795 >
-0.1599449707 -0.0203994942 0.0036956100 -0.0006902333 >
-0.0406826256 0.0642921924 0.0134564684 -0.0052012141 >
-0.0018404979 -0.0000235062 -0.1854119188 -0.0068217264 >
-0.0001718527 0.0097788285 0.1597504839 0.0041149091 >
-0.6632419088 -0.0134220221 0.0828061200 0.0475290343 >
0.2362769220 0.0030520829 0.0256665922 -0.0218636255 >
-0.0737739177 -0.0181085581 -0.0846972869 0.0006486125 >
0.0370158043 0.0767464598 0.0036539065 -0.0114440205 >
-0.0149280384 0.0001830419 -0.6488464299
LMO CENTROIDS
CT1 -3.4621286193 -0.0660944171 -0.4699851277
CT2 0.5963104671 2.1531985966 -0.1206781465
CT3 0.7473341119 -2.1842480649 -0.5717179493
CT4 2.7843687111 0.9433791475 0.5742060800
CT5 -1.1142200709 -1.2284733824 0.0015884588
CT6 -1.0474852083 1.1870433961 -0.1226122645
CT7 -1.0856385620 3.0900717744 -0.0086411419
CT8 2.5766971372 3.5076886547 -0.0083836285
CT9 2.9498449130 -3.4223416651 0.0013316564
CT10 2.8819964324 -1.1018372315 -0.0035135170
CT11 -4.4322573879 0.5225505861 -0.0095371272
CT12 -0.3568273160 1.8851146005 0.2864365280
CT13 4.8626632525 0.1655873453 -0.0127824961
CT14 -1.0378167971 -3.5559028071 0.0071254026
CT15 -3.4656986870 -0.0650237230 0.4603150148
CT16 0.7486006641 -2.1818876315 0.5826276665
CT17 -4.4692732362 -0.5828421315 -0.0091136955
CT18 2.7804414515 0.9509544816 -0.5794025481
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01O 1.000000000 2.004289361
A02N 1.000000000 2.040724528
A03C 1.000000000 1.918108776
A04C 1.000000000 1.584942389
A05C 1.000000000 1.883506254
A06C 1.000000000 2.206825633
A07C 1.000000000 1.611986388
A08H 1.000000000 1.820309868
A09H 1.000000000 2.008687768
A10H 1.000000000 2.000512943
A11H 1.000000000 2.042975182
A12H 1.000000000 2.849596023
BO43 1.000000000 10.000000000
BO52 1.000000000 10.000000000
BO54 1.000000000 2.720001899
BO61 1.000000000 2.011722845
BO62 1.000000000 10.000000000
BO73 1.000000000 2.966920105
BO76 1.000000000 10.000000000
BO83 1.000000000 1.936433314
BO94 1.000000000 10.000000000
BO105 1.000000000 1.510476458
BO117 1.000000000 10.000000000
BO122 1.000000000 1.126860639
STOP
$END
|