/usr/share/psi/efpfrag/ch3oh.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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4222 4223 4224 4225 4226 4227 4228 4229 4230 4231 4232 4233 4234 4235 | RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS...
FRAGNAMEEFP GENERATED AT Fri Jun 8 14:12:58 2012
$CH3OH
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
COORDINATES (BOHR)
A01C1 -1.3551591850 0.0254089639 -0.0000011003 12.0000000 6.0
A02O2 1.2824332780 -0.1191332334 -0.0000013423 15.9949100 8.0
A03H3 -2.0676139798 0.9834055764 1.6690573685 1.0078250 1.0
A04H4 -2.0692372354 -1.8870671058 -0.0000901001 1.0078250 1.0
A05H5 -2.0676546645 0.9835831184 -1.6689359850 1.0078250 1.0
A06H6 1.9870131180 1.5082686016 0.0000031209 1.0078250 1.0
BO21 -0.0363629535 -0.0468621347 -0.0000012213 0.0000000 0.0
BO31 -1.7113865824 0.5044072702 0.8345281341 0.0000000 0.0
BO41 -1.7121982102 -0.9308290709 -0.0000456002 0.0000000 0.0
BO51 -1.7114069248 0.5044960412 -0.8344685427 0.0000000 0.0
BO62 1.6347231980 0.6945676841 0.0000008893 0.0000000 0.0
STOP
MONOPOLES
A01C1 -4.7422984452 6.00000
A02O2 -8.2077871840 8.00000
A03H3 -0.6604761114 1.00000
A04H4 -0.6399957340 1.00000
A05H5 -0.6604721178 1.00000
A06H6 -0.6802223739 1.00000
BO21 -0.3976230108 0.00000
BO31 -0.5742325682 0.00000
BO41 -0.6000693187 0.00000
BO51 -0.5960598228 0.00000
BO62 -0.2407633131 0.00000
STOP
DIPOLES
A01C1 0.4163978691 -0.0693859172 -0.0000094228
A02O2 -0.1184084984 0.5173795705 -0.0000023317
A03H3 -0.0191741925 0.0221863429 0.0420348340
A04H4 -0.0191487260 -0.0483293935 -0.0000021334
A05H5 -0.0191762279 0.0221907271 -0.0420310640
A06H6 0.0682119938 0.0949616298 0.0000000202
BO21 -0.1692896316 0.1143264006 0.0000076702
BO31 0.1079329444 -0.1888688209 -0.3191187868
BO41 0.1450343861 0.3621415782 0.0000195983
BO51 0.1156806309 -0.1992760715 0.3008893771
BO62 -0.0326879190 -0.3887588030 0.0000018763
STOP
QUADRUPOLES
A01C1 -2.2742038118 -2.8511047181 -2.8662490808 -0.0300872027 >
-0.0000022961 -0.0000010788
A02O2 -4.0422071939 -3.8962319934 -4.8617261998 0.3266774119 >
0.0000026790 -0.0000005126
A03H3 -0.4376944004 -0.4382077119 -0.4394929762 0.0008661630 >
0.0016346230 -0.0013296466
A04H4 -0.4047206009 -0.4076394127 -0.4050777814 -0.0015166615 >
-0.0000000701 -0.0000001119
A05H5 -0.4376883642 -0.4382017840 -0.4394863300 0.0008664155 >
-0.0016346226 0.0013297354
A06H6 -0.4160391083 -0.3960475539 -0.4168321440 -0.0041266978 >
0.0000000241 0.0000000671
BO21 0.0038543127 0.1952949134 0.2975922560 0.0437039558 >
-0.0000024954 0.0000044147
BO31 -0.3942574340 -0.4071029419 -0.4323894414 0.0310617321 >
0.0806316204 -0.0449311024
BO41 -0.4150313286 -0.4972792670 -0.4449673520 -0.0511248093 >
-0.0000026060 -0.0000022846
BO51 -0.4332417354 -0.4482682978 -0.4838522268 0.0347894879 >
-0.0741569738 0.0362756623
BO62 0.0369388999 0.2208505817 -0.0081602128 0.0486946327 >
-0.0000003421 -0.0000005748
STOP
OCTUPOLES
A01C1 1.0281728167 -0.1352886924 -0.0000851752 -0.0958425480 >
-0.0000111712 0.5738877344 0.0000165330 0.5850350807 >
-0.3255736585 -0.0000010326
A02O2 -0.1237727558 1.1314442491 -0.0000150603 0.2938835122 >
-0.0000040795 -0.0115694686 -0.0000058651 -0.0401442397 >
0.3133332048 -0.0000000892
A03H3 -0.0253245516 0.0279387353 0.0543509784 0.0093004976 >
0.0181511846 -0.0084919941 0.0181688413 -0.0087043416 >
0.0093862581 -0.0001583471
A04H4 -0.0262523883 -0.0612042283 -0.0000027075 -0.0203401408 >
-0.0000008991 -0.0090317411 -0.0000009015 -0.0087423165 >
-0.0203927778 -0.0000000138
A05H5 -0.0253275518 0.0279438923 -0.0543447280 0.0093022272 >
-0.0181491398 -0.0084930269 -0.0181667880 -0.0087053008 >
0.0093879418 0.0001583734
A06H6 0.1367022037 0.1220471649 -0.0000001597 0.0464929779 >
-0.0000000536 0.0426497220 -0.0000001059 0.0459527984 >
0.0474335030 -0.0000000065
BO21 -0.8315439592 0.5194882588 0.0000521213 0.2670451040 >
0.0000124856 -0.1819059670 -0.0000025136 -0.1905081214 >
0.2761630431 0.0000003429
BO31 0.2777181233 -0.6064846120 -1.0288869145 -0.1891671163 >
-0.2964301109 0.0894643167 -0.3437849252 0.1055271758 >
-0.2091591045 0.0109568290
BO41 0.4602280309 1.1996887432 0.0000663028 0.3778663831 >
0.0000222946 0.1686329797 0.0000248965 0.1482405937 >
0.3813542746 0.0000009817
BO51 0.3173249892 -0.6608147072 0.9253467502 -0.2078278617 >
0.2638961863 0.1041321898 0.3094294515 0.1238198003 >
-0.2337384063 -0.0078526734
BO62 -0.0368530709 -1.1138884874 0.0000097010 -0.3393978269 >
0.0000033469 -0.0541871611 0.0000028952 -0.0138481351 >
-0.3393031714 0.0000002457
STOP
POLARIZABLE POINTS
CT1 1.6201807987 0.7896823495 0.0000024560
1.8487648138 2.6693719844 0.6874674090 1.3644632293 >
0.0000068500 0.0000110025 0.9198032920 0.0000523024 >
0.0000149028
CT2 -1.8481765714 0.6972679008 -1.1485575104
3.0667669950 3.1041255371 4.7242856335 -0.5775413148 >
0.9811450355 -1.2677401516 -0.4342896491 0.8925915126 >
-1.3106834073
CT3 0.2791012830 0.0014899444 -0.0000039113
4.8277400441 0.8980073136 0.8044172042 -0.2283073516 >
0.0000053735 -0.0000018338 -0.0262928476 0.0001227875 >
-0.0000011346
CT4 -1.8481566313 0.6971464197 1.1486382010
3.0667308244 3.1038769532 4.7248263461 -0.5774170402 >
-0.9811871277 1.2676032526 -0.4341771661 -0.8927133455 >
1.3106542854
CT5 1.4273833227 -0.3575764112 -0.5003363963
2.3097500272 1.5095860816 2.1603803229 -0.2932871294 >
-0.7414030491 0.6724544761 -0.3008038399 -0.6635204674 >
0.6810651851
CT6 -1.8505908516 -1.2760869720 -0.0000631429
2.9957858648 5.4041519645 2.3537383589 1.1180614312 >
0.0000504328 0.0001466366 1.0895052930 -0.0000025289 >
0.0000470232
CT7 1.4273802139 -0.3575813431 0.5003316748
2.3097553681 1.5096090544 2.1603631498 -0.2932990232 >
0.7413848005 -0.6724683655 -0.3008395936 0.6635949663 >
-0.6810733006
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.002792I A.U.
1.8485570702 2.6697426865 0.6874749521 1.3642439328 >
0.0000068009 0.0000111610 0.9194917677 0.0000100951 >
0.0000115847
CT 2 -1.8481765714 0.6972679008 -1.1485575104
3.0667286063 3.1041907589 4.7241844060 -0.5775828671 >
0.9812057139 -1.2677714235 -0.4341013787 0.8924585700 >
-1.3103928918
CT 3 0.2791012830 0.0014899444 -0.0000039113
4.8274317582 0.8978515424 0.8040879247 -0.2284596146 >
0.0000053101 -0.0000016234 -0.0267645111 -0.0000065393 >
-0.0000013334
CT 4 -1.8481566313 0.6971464197 1.1486382010
3.0666923744 3.1039421243 4.7245370908 -0.5774585995 >
-0.9812478861 1.2676349486 -0.4339886502 -0.8924793536 >
1.3102510633
CT 5 1.4273833227 -0.3575764112 -0.5003363963
2.3099346220 1.5098372330 2.1608207440 -0.2932065556 >
-0.7414373873 0.6725741022 -0.3009501229 -0.6632522250 >
0.6813322429
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
2.9956376807 5.4034687645 2.3540877517 1.1181585349 >
0.0000503673 0.0001468501 1.0894420124 0.0000494953 >
0.0001515633
CT 7 1.4273802139 -0.3575813431 0.5003316748
2.3099399701 1.5098602569 2.1607995374 -0.2932184086 >
0.7414190000 -0.6725874904 -0.3009859207 0.6632218677 >
-0.6813457036
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.015107I A.U.
1.8477982394 2.6683919616 0.6874707936 1.3632563010 >
0.0000067993 0.0000111504 0.9187092523 0.0000100785 >
0.0000115695
CT 2 -1.8481765714 0.6972679008 -1.1485575104
3.0650720176 3.1022663780 4.7204869860 -0.5769360297 >
0.9801682626 -1.2664207217 -0.4335883893 0.8912697587 >
-1.3089786263
CT 3 0.2791012830 0.0014899444 -0.0000039113
4.8242153632 0.8976589657 0.8038063583 -0.2282296547 >
0.0000053049 -0.0000016206 -0.0265337091 -0.0000065247 >
-0.0000013314
CT 4 -1.8481566313 0.6971464197 1.1486382010
3.0650358143 3.1020179785 4.7208392673 -0.5768118888 >
-0.9802103664 1.2662843741 -0.4334757902 -0.8912905043 >
1.3088369398
CT 5 1.4273833227 -0.3575764112 -0.5003363963
2.3084248603 1.5093126457 2.1596323220 -0.2929239373 >
-0.7407371958 0.6720726858 -0.3005233355 -0.6623665178 >
0.6805927016
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
2.9942419573 5.3992749554 2.3529740593 1.1172161082 >
0.0000503236 0.0001466951 1.0882732772 0.0000494329 >
0.0001513983
CT 7 1.4273802139 -0.3575813431 0.5003316748
2.3084302007 1.5093356429 2.1596111487 -0.2929357959 >
0.7407188259 -0.6720860580 -0.3005590654 0.6623362225 >
-0.6806061455
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.039002I A.U.
1.8433619636 2.6605088066 0.6874440645 1.3574888714 >
0.0000067902 0.0000110890 0.9141520768 0.0000099820 >
0.0000114815
CT 2 -1.8481765714 0.6972679008 -1.1485575104
3.0554073851 3.0910462802 4.6989535906 -0.5731726302 >
0.9741291722 -1.2585617263 -0.4306088172 0.8843726868 >
-1.3007502311
CT 3 0.2791012830 0.0014899444 -0.0000039113
4.8054566100 0.8965307960 0.8021667386 -0.2268897193 >
0.0000052751 -0.0000016042 -0.0252011282 -0.0000064410 >
-0.0000013196
CT 4 -1.8481566313 0.6971464197 1.1486382010
3.0553713484 3.0907992501 4.6993035251 -0.5730492284 >
-0.9741708799 1.2584261202 -0.4304969715 -0.8843932139 >
1.3006093711
CT 5 1.4273833227 -0.3575764112 -0.5003363963
2.2996263134 1.5062485016 2.1527126340 -0.2912793951 >
-0.7366610430 0.6691526777 -0.2980458879 -0.6572271053 >
0.6763031212
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
2.9860835803 5.3748378059 2.3464690819 1.1117163648 >
0.0000500686 0.0001457933 1.0814741197 0.0000490707 >
0.0001504384
CT 7 1.4273802139 -0.3575813431 0.5003316748
2.2996316086 1.5062713435 2.1526916537 -0.2912912870 >
0.7366427744 -0.6691659563 -0.2980812227 0.6571971699 >
-0.6763164672
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.077996I A.U.
1.8279086742 2.6332234963 0.6873178333 1.3374848756 >
0.0000067573 0.0000108780 0.8985065056 0.0000096548 >
0.0000111831
CT 2 -1.8481765714 0.6972679008 -1.1485575104
3.0220011468 3.0523542872 4.6250131061 -0.5602991565 >
0.9534315204 -1.2316723368 -0.4204818768 0.8610279190 >
-1.2726029720
CT 3 0.2791012830 0.0014899444 -0.0000039113
4.7406987415 0.8925700015 0.7965377730 -0.2222803259 >
0.0000051715 -0.0000015488 -0.0207755406 -0.0000061600 >
-0.0000012805
CT 4 -1.8481566313 0.6971464197 1.1486382010
3.0219656911 3.0521119609 4.6253550298 -0.5601782919 >
-0.9534718861 1.2315392819 -0.4203726025 -0.8610477203 >
1.2724649457
CT 5 1.4273833227 -0.3575764112 -0.5003363963
2.2693383143 1.4956088865 2.1289669906 -0.2856510056 >
-0.7226871932 0.6591287717 -0.2896445426 -0.6398218571 >
0.6617954292
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
2.9576823592 5.2907633881 2.3238865204 1.0926897075 >
0.0000491867 0.0001427052 1.0582255576 0.0000478458 >
0.0001471576
CT 7 1.4273802139 -0.3575813431 0.5003316748
2.2693434521 1.4956311968 2.1289466610 -0.2856629988 >
0.7226692671 -0.6591417287 -0.2896785369 0.6397931333 >
-0.6618084397
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.138651I A.U.
1.7850853783 2.5589257705 0.6866800203 1.2827546678 >
0.0000066552 0.0000103163 0.8568848941 0.0000088150 >
0.0000104151
CT 2 -1.8481765714 0.6972679008 -1.1485575104
2.9313424751 2.9480791005 4.4281102746 -0.5264055094 >
0.8986347581 -1.1608201470 -0.3942952355 0.8013019818 >
-1.1984842586
CT 3 0.2791012830 0.0014899444 -0.0000039113
4.5657166819 0.8813438339 0.7815250315 -0.2099528348 >
0.0000048876 -0.0000014076 -0.0101204784 -0.0000054599 >
-0.0000011844
CT 4 -1.8481566313 0.6971464197 1.1486382010
2.9313086288 2.9478493060 4.4284312207 -0.5262913911 >
-0.8986716869 1.1606939169 -0.3941926885 -0.8013200263 >
1.1983537418
CT 5 1.4273833227 -0.3575764112 -0.5003363963
2.1881102384 1.4663562746 2.0657327197 -0.2708106961 >
-0.6856604653 0.6324600179 -0.2680710019 -0.5952436355 >
0.6247348268
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
2.8791271009 5.0657320888 2.2618925310 1.0410200012 >
0.0000467965 0.0001345498 0.9970814950 0.0000447156 >
0.0001385363
CT 7 1.4273802139 -0.3575813431 0.5003316748
2.1881149439 1.4663771869 2.0657140349 -0.2708228665 >
0.6856434142 -0.6324721197 -0.2681015494 0.5952179610 >
-0.6247469498
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.233223I A.U.
1.6815610423 2.3859603527 0.6831687209 1.1547765988 >
0.0000063545 0.0000090771 0.7652275349 0.0000071162 >
0.0000088421
CT 2 -1.8481765714 0.6972679008 -1.1485575104
2.7214347286 2.7109122601 3.9922438955 -0.4535915212 >
0.7793262164 -1.0081697652 -0.3402490898 0.6804318017 >
-1.0390542421
CT 3 0.2791012830 0.0014899444 -0.0000039113
4.1662223524 0.8526986589 0.7477730985 -0.1825306243 >
0.0000042294 -0.0000011309 0.0077412296 -0.0000041254 >
-0.0000010104
CT 4 -1.8481566313 0.6971464197 1.1486382010
2.7214046874 2.7107101492 3.9925202157 -0.4534922162 >
-0.7793562269 1.0080587100 -0.3401607702 -0.6804467230 >
1.0389401278
CT 5 1.4273833227 -0.3575764112 -0.5003363963
2.0053570504 1.3964674366 1.9245349898 -0.2388050127 >
-0.6048263697 0.5735881796 -0.2244283160 -0.5050510992 >
0.5497345253
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
2.6901862815 4.5628091515 2.1150775424 0.9223741545 >
0.0000413366 0.0001169063 0.8659661893 0.0000383757 >
0.0001200497
CT 7 1.4273802139 -0.3575813431 0.5003316748
2.0053607642 1.3964853778 1.9245195426 -0.2388171536 >
0.6048111329 -0.5735984239 -0.2244519041 0.5050313203 >
-0.5497447391
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.385897I A.U.
1.4636507109 2.0435852071 0.6652453152 0.9059827541 >
0.0000055463 0.0000068888 0.6028975555 0.0000045974 >
0.0000063878
CT 2 -1.8481765714 0.6972679008 -1.1485575104
2.3071111854 2.2606660064 3.2056303395 -0.3311435321 >
0.5733901982 -0.7489709091 -0.2549510498 0.4943368272 >
-0.7692667200
CT 3 0.2791012830 0.0014899444 -0.0000039113
3.4094189793 0.7854843854 0.6819104512 -0.1336274152 >
0.0000030117 -0.0000007603 0.0217663185 -0.0000022971 >
-0.0000008037
CT 4 -1.8481566313 0.6971464197 1.1486382010
2.3070884355 2.2605130203 3.2058323486 -0.3310700692 >
-0.5734099503 0.7488869006 -0.2548859883 -0.4943479373 >
0.7691811800
CT 5 1.4273833227 -0.3575764112 -0.5003363963
1.6649575853 1.2490881244 1.6585209431 -0.1842851762 >
-0.4639282357 0.4677920843 -0.1593440259 -0.3676817560 >
0.4327755080
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
2.2973003246 3.6455832455 1.8165259638 0.7000855989 >
0.0000312319 0.0000868087 0.6453089542 0.0000284869 >
0.0000888263
CT 7 1.4273802139 -0.3575813431 0.5003316748
1.6649595695 1.2491012464 1.6585102204 -0.1842960902 >
0.4639161556 -0.4677992281 -0.1593575142 0.3676700310 >
-0.4327825937
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 0.649114I A.U.
1.0918767650 1.4990282511 0.5959008536 0.5483738586 >
0.0000038894 0.0000040885 0.3873146883 0.0000022216 >
0.0000036881
CT 2 -1.8481765714 0.6972679008 -1.1485575104
1.6459127581 1.5856583493 2.1173569711 -0.1839090652 >
0.3175034515 -0.4297710354 -0.1558162565 0.2855256423 >
-0.4391748835
CT 3 0.2791012830 0.0014899444 -0.0000039113
2.3049411257 0.6482499528 0.5658140574 -0.0714243271 >
0.0000014889 -0.0000004534 0.0128695560 -0.0000006830 >
-0.0000005973
CT 4 -1.8481566313 0.6971464197 1.1486382010
1.6458999737 1.5855691764 2.1174697559 -0.1838680036 >
-0.3175130089 0.4297220902 -0.1557786020 -0.2855332028 >
0.4391256095
CT 5 1.4273833227 -0.3575764112 -0.5003363963
1.1676838353 0.9828541614 1.2452828476 -0.1155330835 >
-0.2827721944 0.3199026555 -0.0934635768 -0.2191475631 >
0.2929748435
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
1.6442907706 2.3759285099 1.3277450794 0.3991562674 >
0.0000178086 0.0000496799 0.3754561969 0.0000169421 >
0.0000506055
CT 7 1.4273802139 -0.3575813431 0.5003316748
1.1676839605 0.9828617752 1.2452769965 -0.1155405702 >
0.2827646109 -0.3199062947 -0.0934681902 0.2191426850 >
-0.2929785355
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 1.153904I A.U.
0.6276371265 0.8507239775 0.4248681419 0.2227574501 >
0.0000018265 0.0000017516 0.1837731636 0.0000008997 >
0.0000016553
CT 2 -1.8481765714 0.6972679008 -1.1485575104
0.8762588159 0.8428560084 1.0442485700 -0.0681260738 >
0.1143560477 -0.1693229961 -0.0691321145 0.1175325088 >
-0.1721278101
CT 3 0.2791012830 0.0014899444 -0.0000039113
1.1649655546 0.4296077968 0.3851377942 -0.0240313621 >
0.0000004453 -0.0000002186 -0.0059505037 0.0000000218 >
-0.0000002936
CT 4 -1.8481566313 0.6971464197 1.1486382010
0.8762544549 0.8428208108 1.0442912211 -0.0681110733 >
-0.1143591129 0.1693036584 -0.0691168586 -0.1175364907 >
0.1721085039
CT 5 1.4273833227 -0.3575764112 -0.5003363963
0.6330070511 0.6043972851 0.7400200949 -0.0540413684 >
-0.1250696957 0.1655035966 -0.0452272331 -0.1034964690 >
0.1569544544
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
0.8741053404 1.1458993419 0.7395640817 0.1464179934 >
0.0000066119 0.0000194678 0.1516341151 0.0000071344 >
0.0000197931
CT 7 1.4273802139 -0.3575813431 0.5003316748
0.6330063475 0.6044005493 0.7400177417 -0.0540445949 >
0.1250663957 -0.1655049082 -0.0452279051 0.1034949116 >
-0.1569559515
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 2.307592I A.U.
0.2405840037 0.3189740522 0.1928254557 0.0541141185 >
0.0000005079 0.0000005106 0.0544941876 0.0000003034 >
0.0000005287
CT 2 -1.8481765714 0.6972679008 -1.1485575104
0.3017034945 0.2947183554 0.3408816890 -0.0142059659 >
0.0227433432 -0.0405127552 -0.0179763595 0.0287128340 >
-0.0410101110
CT 3 0.2791012830 0.0014899444 -0.0000039113
0.3886547348 0.1910915050 0.1771409919 -0.0053462585 >
0.0000001010 -0.0000000618 -0.0071866606 0.0000000621 >
-0.0000000715
CT 4 -1.8481566313 0.6971464197 1.1486382010
0.3017027884 0.2947099852 0.3408914264 -0.0142029418 >
-0.0227438910 0.0405081680 -0.0179727288 -0.0287140194 >
0.0410055157
CT 5 1.4273833227 -0.3575764112 -0.5003363963
0.2346971574 0.2432251257 0.2953299253 -0.0168753096 >
-0.0370596417 0.0561103563 -0.0156215915 -0.0346810574 >
0.0555919973
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
0.3004602647 0.3651222999 0.2697626987 0.0298124963 >
0.0000013522 0.0000046501 0.0362893910 0.0000017701 >
0.0000047600
CT 7 1.4273802139 -0.3575813431 0.5003316748
0.2346967275 0.2432260774 0.2953292167 -0.0168761237 >
0.0370586967 -0.0561107518 -0.0156215664 0.0346805751 >
-0.0555925029
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W= 5.957643I A.U.
0.0471501769 0.0600344259 0.0413217223 0.0067152549 >
0.0000000766 0.0000000819 0.0077343268 0.0000000542 >
0.0000000908
CT 2 -1.8481765714 0.6972679008 -1.1485575104
0.0530340749 0.0524643497 0.0582233633 -0.0014433030 >
0.0021950760 -0.0051563916 -0.0022737286 0.0035007739 >
-0.0052194056
CT 3 0.2791012830 0.0014899444 -0.0000039113
0.0681370844 0.0413603012 0.0392020572 -0.0008545311 >
0.0000000187 -0.0000000097 -0.0016730139 0.0000000128 >
-0.0000000100
CT 4 -1.8481566313 0.6971464197 1.1486382010
0.0530340270 0.0524632798 0.0582245559 -0.0014430090 >
-0.0021951269 0.0051558133 -0.0022732961 -0.0035009418 >
0.0052188226
CT 5 1.4273833227 -0.3575764112 -0.5003363963
0.0464191540 0.0493713799 0.0598469441 -0.0029097470 >
-0.0061659808 0.0099965287 -0.0028781303 -0.0062034163 >
0.0100331135
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
0.0528370211 0.0613820938 0.0493138079 0.0030126906 >
0.0000001344 0.0000005970 0.0044095171 0.0000002198 >
0.0000006171
CT 7 1.4273802139 -0.3575813431 0.5003316748
0.0464190717 0.0493715388 0.0598468049 -0.0029098719 >
0.0061658223 -0.0099966088 -0.0028781217 0.0062033175 >
-0.0100332176
CT 1 1.6201807987 0.7896823495 0.0000024560 -- FOR W=32.239080I A.U.
0.0018054334 0.0022524596 0.0016260527 0.0002096179 >
0.0000000026 0.0000000029 0.0002519456 0.0000000020 >
0.0000000033
CT 2 -1.8481765714 0.6972679008 -1.1485575104
0.0019084868 0.0018929197 0.0020788280 -0.0000413836 >
0.0000619385 -0.0001663928 -0.0000717132 0.0001098416 >
-0.0001686129
CT 3 0.2791012830 0.0014899444 -0.0000039113
0.0025219385 0.0016403459 0.0015676883 -0.0000323933 >
0.0000000007 -0.0000000003 -0.0000643058 0.0000000005 >
-0.0000000003
CT 4 -1.8481566313 0.6971464197 1.1486382010
0.0019084859 0.0018928848 0.0020788661 -0.0000413754 >
-0.0000619401 0.0001663742 -0.0000716999 -0.0001098473 >
0.0001685941
CT 5 1.4273833227 -0.3575764112 -0.5003363963
0.0018219675 0.0019450466 0.0023490437 -0.0001071856 >
-0.0002239519 0.0003724060 -0.0001077279 -0.0002283549 >
0.0003742353
CT 6 -1.8505908516 -1.2760869720 -0.0000631429
0.0019023243 0.0021815867 0.0017924712 0.0000859621 >
0.0000000039 0.0000000193 0.0001372907 0.0000000070 >
0.0000000200
CT 7 1.4273802139 -0.3575813431 0.5003316748
0.0018219646 0.0019450524 0.0023490385 -0.0001071902 >
0.0002239462 -0.0003724093 -0.0001077278 0.0002283511 >
-0.0003742395
STOP
PROJECTION BASIS SET
A01C1 -1.3551591850 0.0254089639 -0.0000011003 4.0
S 6
1 4563.2400000000 0.77820176
2 682.0240000000 1.44869481
3 154.9730000000 2.38308933
4 44.4553000000 3.20008901
5 13.0290000000 3.01300444
6 1.8277300000 0.24759863
L 3
7 20.9642000000 0.80062852 2.57359222
8 4.8033100000 2.12741989 2.40824822
9 1.4593300000 -0.00286791 1.86528133
L 1
10 0.4834560000 0.41321665 0.57462733
L 1
11 0.1455850000 0.16797613 0.12818461
L 1
12 0.0438000000 0.06823633 0.02856161
D 1
13 2.5040000000 8.20388425
D 1
14 0.6260000000 0.72512777
D 1
15 0.1565000000 0.06409285
F 1
16 0.8000000000 0.89105994
A02O2 1.2824332780 -0.1191332334 -0.0000013423 6.0
S 6
17 8588.5000000000 1.20501289
18 1297.2300000000 2.21620477
19 299.2960000000 3.62745250
20 87.3771000000 4.88845231
21 25.6789000000 4.83572052
22 3.7400400000 0.53822949
L 3
23 42.1175000000 1.34195780 5.58401753
24 9.6283700000 3.58711431 5.73336569
25 2.8533200000 -0.00512347 4.33295474
L 1
26 0.9056610000 0.66165918 1.25935210
L 1
27 0.2556110000 0.25620922 0.25906844
L 1
28 0.0845000000 0.11169986 0.06493980
D 1
29 5.1680000000 29.15572464
D 1
30 1.2920000000 2.57702633
D 1
31 0.3230000000 0.22777910
F 1
32 1.4000000000 3.13864741
A03H3 -2.0676139798 0.9834055764 1.6690573685 1.0
S 3
33 33.8650000000 0.25506932
34 5.0947900000 0.46010866
35 1.1587900000 0.67832145
S 1
36 0.3258400000 0.30737135
S 1
37 0.1027410000 0.12933556
S 1
38 0.0360000000 0.05890294
P 1
39 1.5000000000 2.36621477
P 1
40 0.3750000000 0.41829163
A04H4 -2.0692372354 -1.8870671058 -0.0000901001 1.0
S 3
41 33.8650000000 0.25506932
42 5.0947900000 0.46010866
43 1.1587900000 0.67832145
S 1
44 0.3258400000 0.30737135
S 1
45 0.1027410000 0.12933556
S 1
46 0.0360000000 0.05890294
P 1
47 1.5000000000 2.36621477
P 1
48 0.3750000000 0.41829163
A05H5 -2.0676546645 0.9835831184 -1.6689359850 1.0
S 3
49 33.8650000000 0.25506932
50 5.0947900000 0.46010866
51 1.1587900000 0.67832145
S 1
52 0.3258400000 0.30737135
S 1
53 0.1027410000 0.12933556
S 1
54 0.0360000000 0.05890294
P 1
55 1.5000000000 2.36621477
P 1
56 0.3750000000 0.41829163
A06H6 1.9870131180 1.5082686016 0.0000031209 1.0
S 3
57 33.8650000000 0.25506932
58 5.0947900000 0.46010866
59 1.1587900000 0.67832145
S 1
60 0.3258400000 0.30737135
S 1
61 0.1027410000 0.12933556
S 1
62 0.0360000000 0.05890294
P 1
63 1.5000000000 2.36621477
P 1
64 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 7 130
1 1-4.78774532E-03-8.53943804E-03 1.73493790E-02-4.44398308E-03-7.51712094E-08
1 2 2.63827582E-02 2.87294015E-02-6.23164209E-03-1.51256545E-07 3.35669538E-02
1 3 2.61249890E-02 2.54442126E-02 5.30734605E-07 1.43550539E-02 3.29002206E-03
1 4 7.67106030E-04 3.66277421E-07 1.31029610E-05-2.66904995E-04-4.27550031E-05
1 5-1.88964288E-03-1.06855991E-08-2.51579624E-08 3.04593266E-03-2.48669446E-03
1 6 2.20764663E-03-1.59684976E-02-6.33897786E-08-3.45795466E-07 9.21192524E-04
1 7-6.52910990E-03 3.17426931E-03-2.10226168E-03-7.19893034E-08-4.86552157E-07
1 8 7.88224105E-04 2.45771424E-03 9.36928842E-08-5.78609002E-03-3.69977361E-08
1 9 1.01197467E-03-6.68935834E-08 1.44146413E-04 1.69126048E-03 9.74247879E-08
1 10 5.08929578E-02 9.06662069E-02-7.32991203E-02-1.92834042E-01-1.02508254E-06
1 11-2.39669293E-01-1.07461049E-01-2.89314784E-01-1.53035824E-06-1.06632399E-01
1 12-3.76872967E-02-1.67810333E-01-1.19310602E-06 7.12979588E-03 9.96753367E-03
1 13-2.02217338E-02-3.01827554E-07 5.62406624E-03 2.08481508E-03 5.16957467E-03
1 14-9.72466660E-04 3.77388208E-10-1.13103626E-08 2.21616079E-02-8.09249250E-03
1 15 2.22697551E-02-8.34263110E-03-1.46186550E-08-1.43152538E-07 2.79640334E-02
1 16 2.44736557E-02 2.28728841E-02 1.59171059E-02 1.03735124E-07-3.22285830E-08
1 17-5.50857639E-04-6.52750461E-03 7.15922927E-09-3.24669864E-03-2.35291037E-08
1 18-3.60426203E-03-4.81855016E-08 3.95536078E-04 1.52405457E-03-1.59780885E-08
1 19 3.69464959E-03 3.53491025E-03 5.34648485E-03 9.43085085E-04-3.66666637E-05
1 20 1.73230126E-04 4.07438024E-04-8.35882723E-04 2.63901770E-04 4.33069805E-05
1 21-9.20208535E-03-2.01593946E-02-1.65252524E-02-6.96993233E-03 9.51430337E-04
1 22 6.01517014E-04 2.97772555E-08 1.83270297E-03-1.95084921E-03-1.03442577E-07
1 23 3.69530285E-03 3.53661757E-03 5.34844151E-03 9.44074442E-04-3.67266576E-05
1 24 1.73290533E-04-4.07462701E-04-8.36047710E-04 2.63962087E-04-4.31654371E-05
1 25-1.93817514E-01-3.02841160E-01-6.86647681E-02-1.28253313E-03 7.95969507E-03
1 26 1.58427211E-02 1.82594641E-08 2.37060091E-02 4.90120470E-02 3.30249578E-08
2 1 5.19919736E-02 9.24569276E-02 5.22251380E-02-8.25224279E-02 1.40282621E-01
2 2-2.30944547E-01 7.49412009E-02-1.22946545E-01 2.08185442E-01-1.86888254E-01
2 3 4.10684533E-02-8.26524195E-02 1.42537033E-01-5.66161609E-04 3.24101554E-03
2 4 2.12346542E-05 4.52213861E-03 6.99214206E-03 5.45309732E-03 1.70311445E-03
2 5 1.54112362E-03-2.86717032E-03 3.77383830E-03 2.22555437E-02 1.29029309E-02
2 6-4.25632817E-03 7.89290796E-03-1.60630480E-02 1.87948595E-02 2.74590596E-02
2 7 2.10064987E-02 1.65605460E-02 6.36252425E-03-1.67360157E-02 1.39856747E-02
2 8-2.35618221E-04-1.42005445E-04 4.74004914E-03-6.62835421E-04 8.92289009E-04
2 9 1.75568020E-03 2.45463679E-03 3.20883441E-03-4.87022465E-03-1.15968085E-03
2 10-3.56480914E-03-6.46788708E-03-1.50675702E-02 6.71254238E-03-1.56418929E-02
2 11 1.97555179E-02-2.18224025E-02 1.10070699E-02-2.43602958E-02 2.25728530E-02
2 12-3.34833624E-02 1.39151905E-02-3.72526844E-02-2.09793518E-02-2.60211645E-04
2 13 9.95076121E-03-2.47573978E-02-2.80435513E-04-1.08952196E-04-2.15870432E-04
2 14 2.27823988E-04-3.73186272E-04-1.73393577E-05-1.30270341E-03 3.55250330E-04
2 15-1.00347442E-03 2.63305581E-03-4.68002552E-03 4.46033331E-05 9.16161160E-05
2 16-1.91531449E-03-1.17721841E-03 2.23189526E-03-4.63742135E-03-1.01404400E-03
2 17-1.07364135E-03 3.20713276E-04-1.53518831E-04-1.07985523E-03 1.52398912E-03
2 18 2.80751360E-04-2.60223648E-04 1.30882805E-04 5.21419961E-05-5.27671988E-04
2 19 1.12178234E-02 3.43529249E-02 1.58704862E-02 6.31288113E-03 1.21655749E-03
2 20-2.52603313E-03 2.82380796E-03 3.29770707E-03-4.94742448E-03 3.73817015E-03
2 21 1.00743860E-02 3.47322354E-02 1.65854182E-02 8.81629416E-03 1.45406231E-03
2 22-1.04445619E-03 3.38527542E-03 2.75377621E-03-1.23967108E-03 7.63375229E-03
2 23-1.94760505E-01-2.78823878E-01-9.84935953E-02-1.18864398E-02-4.60885292E-03
2 24 5.92212883E-03-1.04476765E-02-5.45776716E-03 5.62778057E-03-1.16787529E-02
2 25 5.92562248E-03 1.13685372E-02 6.10920332E-03-2.36210794E-03-5.54450423E-04
2 26-3.19023913E-04-7.36354079E-04-1.80198760E-03 1.14079375E-05-2.23837134E-03
3 1-4.48812173E-02-7.78510436E-02 1.35921915E-01-6.29195887E-04-7.31659845E-07
3 2 1.96280933E-01 2.08784152E-01-2.35713030E-03-9.54035203E-07 1.53762785E-02
3 3 2.58750788E-02-1.86345235E-03-1.32265159E-06-5.25917359E-03-2.63391524E-03
3 4 4.23980821E-03-1.36156303E-07 2.77237849E-03-6.74218633E-03-6.69980048E-03
3 5-1.42776746E-04-2.72655351E-08 3.75584750E-09 3.92890052E-02-2.46300618E-02
3 6-2.61436789E-02-2.03748968E-03-1.27355039E-07 8.90577300E-08-3.07345379E-02
3 7-7.43328352E-03-1.33193695E-02 2.78400636E-03 7.93931898E-08 5.20115312E-09
3 8 1.71065188E-02-8.15541720E-04 7.46256524E-08-7.00158289E-04-5.10269202E-08
3 9-4.28471697E-03-1.96133110E-07-4.48219329E-03 9.71756154E-04 2.46998801E-08
3 10-5.03993145E-02-8.75913993E-02-2.00274503E-01 2.16159025E-02-4.93411935E-07
3 11 2.40945940E-01-2.94407173E-01 3.49270932E-02-7.42436603E-07 2.20242817E-01
3 12-2.58870711E-01 5.65281128E-02-6.21867891E-07 3.39844803E-02-2.94617675E-02
3 13 1.29608456E-02 8.17902121E-08-9.76202064E-04-4.04344163E-03-3.71258822E-03
3 14-9.89763899E-04 1.67571069E-09-2.40970149E-09 7.74037878E-03-1.42915954E-02
3 15-1.47684483E-02-9.26172507E-03 5.19106559E-08-2.90821652E-08 7.13432955E-03
3 16-5.94863578E-03-1.47994768E-02-1.40149837E-02 6.30444674E-08-2.42314264E-09
3 17-1.02333030E-02 1.82769770E-03-6.32272470E-09-8.81961792E-04-5.19713799E-08
3 18-1.60925389E-03-7.54214106E-10 1.51762703E-03-2.23806413E-04-6.72658708E-09
3 19-7.96682023E-03-1.99654563E-02-1.36295687E-02-4.51138353E-03 2.89758463E-03
3 20 4.40262436E-04 6.63329092E-04 5.02565117E-03 2.03084952E-07 5.74484712E-04
3 21-7.23984098E-03-2.27163725E-02-1.09087747E-02 4.77702973E-03 2.48990434E-03
3 22-9.75626122E-04-5.73976448E-08 5.02282595E-03-2.69539635E-04-1.57166436E-07
3 23-7.96718875E-03-1.99656262E-02-1.36296076E-02-4.51184783E-03 2.89754588E-03
3 24 4.40392018E-04-6.63445058E-04 5.02581167E-03 1.13124022E-07-5.74427210E-04
3 25-1.69238266E-02-5.65614854E-02-2.24202402E-02-1.18090899E-03-7.25383921E-03
3 26 1.95489041E-03-1.54978069E-08-3.05855903E-03 9.97303350E-03-2.03787459E-08
4 1 5.19916828E-02 9.24563893E-02 5.22233539E-02-8.25076364E-02-1.40292209E-01
4 2-2.30943501E-01 7.49384002E-02-1.22924687E-01-2.08199759E-01-1.86887237E-01
4 3 4.10687470E-02-8.26378246E-02-1.42546553E-01-5.68304918E-04 3.24123854E-03
4 4 2.18665081E-05-4.52193738E-03 6.99220893E-03 5.45374873E-03 1.70228695E-03
4 5 1.54073853E-03 2.86722511E-03-3.77339764E-03 2.22560395E-02 1.29061515E-02
4 6-4.26057290E-03 7.89093431E-03 1.60634034E-02-1.87928525E-02 2.74599281E-02
4 7 2.10083271E-02 1.65572486E-02 6.36080741E-03 1.67367706E-02-1.39848967E-02
4 8-2.35480917E-04-1.41531269E-04-4.74147517E-03-6.62699863E-04-8.92187286E-04
4 9 1.75544846E-03-2.45365524E-03 3.20893634E-03-4.87008551E-03 1.15935851E-03
4 10-3.56500368E-03-6.46829329E-03-1.50673565E-02 6.71156151E-03 1.56429075E-02
4 11 1.97566973E-02-2.18221338E-02 1.10054867E-02 2.43618722E-02 2.25747095E-02
4 12-3.34835860E-02 1.39126149E-02 3.72553451E-02-2.09766434E-02-2.60391711E-04
4 13 9.94960545E-03 2.47592563E-02-2.80475690E-04-1.08985159E-04-2.15901986E-04
4 14 2.27783412E-04 3.73218548E-04 1.73433288E-05-1.30295705E-03 3.55190511E-04
4 15-1.00358565E-03 2.63255043E-03 4.68038080E-03-4.45358803E-05 9.14881387E-05
4 16-1.91579387E-03-1.17736621E-03 2.23121259E-03 4.63773144E-03 1.01406072E-03
4 17-1.07353703E-03 3.20671164E-04 1.53534686E-04-1.07968018E-03-1.52409616E-03
4 18 2.80668259E-04 2.60247212E-04 1.30904456E-04 5.21335547E-05 5.27691230E-04
4 19-1.94760448E-01-2.78824380E-01-9.84946332E-02-1.18868632E-02-4.60850803E-03
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4 21 1.00741287E-02 3.47321038E-02 1.65867767E-02 8.81714170E-03 1.45400435E-03
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5 26-3.91179478E-03-8.50801551E-03 1.28971803E-02 1.70013817E-02-1.45497187E-02
6 1 5.26552274E-02 9.37860856E-02 5.58128653E-02 1.63900119E-01 8.07687891E-06
6 2-2.37388728E-01 7.88882120E-02 2.43680049E-01 1.21317315E-05-1.61098152E-01
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6 4 4.36035265E-03 6.77042905E-08 7.04696883E-03-4.93051418E-05 7.49465783E-03
6 5-3.22181936E-03-1.57086573E-07-4.16617958E-07 2.20795201E-02-1.30380582E-02
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6 8 1.88074628E-04 8.15583555E-03-1.56378965E-07 1.38270467E-03 1.18610866E-07
6 9 3.55408881E-03 6.18261927E-07 1.35094227E-03-1.31292397E-03 1.39131531E-07
6 10-5.48955719E-03-1.03903762E-02-8.82904397E-03-7.94298977E-03-8.19763169E-07
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6 18-6.64605427E-04-1.97133599E-08 1.10486442E-04-5.56254638E-05-1.88512135E-08
6 19 9.21505685E-03 2.95731749E-02 1.56497696E-02 6.68404713E-03 1.56106613E-03
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6 21-1.94569810E-01-2.81508270E-01-9.08340270E-02-1.16351566E-02-4.67287782E-03
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6 23 9.21497535E-03 2.95730876E-02 1.56490889E-02 6.68365483E-03 1.56109607E-03
6 24 3.65326434E-03 7.29704080E-04 1.95591709E-03 7.17653290E-03 1.16101866E-03
6 25-1.34530058E-02-3.65063034E-02-2.03805569E-02-1.90752067E-03-1.08050377E-03
6 26 5.71809598E-04-4.71299307E-08 1.38284925E-03 1.09818672E-03-1.77673947E-07
7 1 4.21381270E-03 8.49642165E-03-1.47151043E-02-3.75683266E-03 1.02249943E-02
7 2-2.34376660E-02-2.29123789E-02-4.15662695E-03 1.43224013E-02 2.06037585E-02
7 3 2.00031570E-02 1.78994197E-02-2.52862197E-02 6.06763354E-03 5.20066876E-04
7 4 1.25151379E-03 3.35522381E-03 5.24929833E-04 3.95069214E-04 4.85442803E-04
7 5-1.33016454E-03 2.29100923E-03-2.02490652E-04 1.83721136E-03-7.20775681E-04
7 6 3.25899031E-03-1.08434095E-02 2.04551804E-02-4.31080367E-03 1.67958436E-02
7 7-9.02588596E-03 3.38049755E-03-4.97461957E-03 6.35456165E-04-2.65510307E-03
7 8 9.71923594E-04 2.00379319E-03-3.73226302E-03-4.07451782E-03 7.85917903E-03
7 9 6.57058945E-04-1.46727094E-03-1.56308520E-04 8.54813617E-04 3.65019934E-05
7 10-6.57443022E-02-1.21901147E-01 6.99348456E-02-1.16283499E-01 2.06023630E-01
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7 12 1.35497111E-01-1.32525789E-01 3.03745483E-01 2.64430597E-02 2.56865586E-02
7 13-2.28996261E-02 5.43940334E-02-7.39089629E-03-7.50697931E-03-6.39710150E-03
7 14 2.61252476E-04-4.65273136E-04 6.25338050E-04-2.28640605E-02-2.78242491E-02
7 15-2.05998483E-02 5.00044147E-03-3.69189090E-03 7.54064214E-03-5.60143432E-02
7 16-4.42958107E-02-4.46795114E-02 2.00052729E-02-1.13474309E-02 1.33900045E-02
7 17 1.96427872E-03-3.20666599E-03 1.44308694E-03-8.71335972E-04 4.83502322E-03
7 18 9.31631950E-04 4.77685792E-03-3.96553250E-04 1.21494803E-05 1.68768871E-03
7 19-4.72520270E-03-1.31299586E-02-1.75275578E-02-6.17861214E-03 3.04928777E-04
7 20-4.87110987E-04-4.66405314E-04-1.95133114E-04 9.16818413E-04 1.08180420E-03
7 21-5.89129891E-03-8.13896646E-03-3.38154945E-03-4.79400361E-03 4.28580959E-04
7 22 5.79362294E-04 4.94012993E-05-1.30996580E-03-1.06239014E-03 9.72194621E-04
7 23 1.09042445E-02 2.48194449E-02 4.02426275E-02 9.74685501E-03-1.62498377E-03
7 24 6.72539654E-04-1.14726158E-03-5.13602363E-03-1.36742794E-05 1.92649526E-03
7 25-1.18988001E-02-8.92546233E-02-3.57051309E-02-1.17067964E-04 3.28855827E-03
7 26-3.91180194E-03 8.50797354E-03 1.28974118E-02 1.70017502E-02 1.45497820E-02
FOCK MATRIX ELEMENTS
-0.9198354693 -0.0196422689 -0.6659970223 0.1840799112 >
0.0876292171 -0.9120625277 -0.0196388624 -0.1062466105 >
0.0876308034 -0.6659939913 0.1814407827 0.0278822679 >
-0.1822354383 -0.0569587724 -0.6741275015 0.0477205268 >
-0.1031274113 0.0895116622 -0.1031275788 0.0300992485 >
-0.6689185284 0.1814406097 -0.0569580930 -0.1822363378 >
0.0278880092 -0.1583778370 0.0300949268 -0.6741283850
LMO CENTROIDS
CT1 1.6201807987 0.7896823495 0.0000024560
CT2 -1.8481765714 0.6972679008 -1.1485575104
CT3 0.2791012830 0.0014899444 -0.0000039113
CT4 -1.8481566313 0.6971464197 1.1486382010
CT5 1.4273833227 -0.3575764112 -0.5003363963
CT6 -1.8505908516 -1.2760869720 -0.0000631429
CT7 1.4273802139 -0.3575813431 0.5003316748
STOP
CANONVEC 9 130
1 1-2.47303691E-06-3.35826169E-05 7.49942339E-05-7.37290784E-06-7.33797475E-10
1 2 7.99742221E-05 7.82289288E-05 1.52696727E-05 2.22001569E-09-1.99820216E-03
1 3-1.61296902E-03-9.28224927E-05-9.25687793E-09-3.00767039E-05-2.29185105E-05
1 4 1.46147034E-05-4.19083282E-09 1.43791432E-05-1.55244518E-05-7.25336590E-06
1 5-5.32446207E-06 2.67456154E-10-6.80439603E-10 1.11246008E-04-4.65356941E-05
1 6-9.09073552E-05 2.94236320E-05-2.13269015E-09 3.89126026E-09-5.20282177E-04
1 7 2.81594077E-04 1.87811457E-04 7.19105004E-06 9.55212453E-10 1.51228608E-09
1 8 1.22559434E-05-1.17287141E-05-2.18101822E-09 2.57710370E-05-1.61738985E-10
1 9-1.90466430E-05 3.32053773E-09-1.46400241E-05-2.48312318E-05-1.09398773E-09
1 10 5.51318864E-01 4.72701900E-01-1.69446288E-03 2.69620172E-03-1.08987890E-09
1 11 1.10449416E-03 3.61477549E-03-5.58627000E-03 4.72326697E-09-5.08653722E-03
1 12-1.59280976E-03-1.60678497E-04-2.84808824E-09 5.12814833E-04-2.38614417E-04
1 13-4.70156148E-05 2.24218880E-09 1.25329880E-03 1.23641618E-03 1.13113227E-03
1 14 3.65016322E-05 2.56940897E-10 3.31580360E-10 2.12355181E-03 2.26813369E-03
1 15 2.41741285E-03-3.44956176E-05-1.84690687E-09-1.05660202E-10 2.08588537E-03
1 16 1.51229454E-03 1.89595422E-03-2.16995903E-04-1.01637084E-09-2.23501634E-09
1 17-1.80060676E-03 2.76959392E-03-2.54850438E-09 1.21925455E-03-1.04446859E-09
1 18-6.97772827E-04-4.25717919E-10-7.58236141E-04 1.20095195E-03 3.00797584E-10
1 19 7.93559962E-06 1.04405118E-04-1.07935779E-04-1.66088513E-05-5.80203999E-06
1 20-3.07783962E-06-6.31650684E-06 6.07749547E-05-1.46527298E-05-2.28621895E-05
1 21-7.43810164E-07-5.51940023E-06-2.19468729E-04 3.39889483E-05-1.24188210E-05
1 22-7.47516241E-06-6.72420486E-10 3.84210516E-05 2.95055910E-05 1.32842968E-09
1 23 7.93758657E-06 1.04405114E-04-1.07943285E-04-1.66169140E-05-5.79954346E-06
1 24-3.07828049E-06 6.31749954E-06 6.07765211E-05-1.46592170E-05 2.28619967E-05
1 25 1.79161979E-04 1.28902451E-03 1.25230762E-04 2.33256399E-05-1.04304846E-05
1 26 7.53013038E-06-1.20831244E-10-2.47633342E-04-5.54379456E-04-4.48080409E-10
2 1 5.63292475E-01 4.67970216E-01 1.96563662E-03 6.22915372E-05-2.48301161E-08
2 2-3.49502562E-03-5.22173940E-03-1.94233503E-04 5.99264892E-08-5.54231756E-04
2 3-1.53578494E-04-6.80429624E-06-4.24674871E-09 6.41361204E-04 3.31557217E-05
2 4 5.96729290E-06 3.23352855E-09 1.93400940E-03 1.87048117E-03 1.85675247E-03
2 5-1.89549667E-06 1.22730985E-09-8.30097107E-10 2.37704483E-03 2.96136976E-03
2 6 2.92898947E-03 1.31745850E-05 7.74312778E-09-2.83758631E-11 6.15605835E-04
2 7 9.22852071E-04 9.23371345E-04 1.08020192E-05 5.93296625E-09-3.34350241E-09
2 8 2.41177671E-03-1.50229722E-04 1.63365209E-08 2.39015981E-05-1.80827617E-08
2 9 7.19473308E-04-5.95084658E-08 7.15351242E-04 3.54090928E-04 4.81822776E-09
2 10-7.79630527E-05-7.62520441E-05-1.55445900E-04 1.22030724E-05-2.84868271E-11
2 11 2.35564258E-04-2.44377486E-04 2.77406225E-05-4.33770590E-10 4.50507679E-04
2 12-6.26029308E-04 1.79573667E-04-1.26136510E-09-1.02288716E-03 3.69868673E-04
2 13-6.90608514E-05 5.18256012E-10 1.53469235E-05 1.33741009E-05 1.26947997E-05
2 14-1.90453587E-06 1.00318503E-10 1.42741932E-10 1.97293174E-04 1.46704839E-05
2 15 2.22004626E-05-1.66086086E-05-1.73722061E-10-8.12541681E-10 3.81953194E-04
2 16 1.62143352E-04 8.34175006E-05-4.63867434E-05 2.49799085E-09 3.09536955E-09
2 17-1.05510055E-04-4.58558939E-06-1.06290905E-11 1.40407137E-05 2.54344210E-10
2 18 3.11597407E-05 2.93206146E-10 3.17267714E-05-5.45000120E-06 4.83288186E-10
2 19 2.68738463E-04-6.51197631E-04-5.93561866E-04-1.20897331E-05 2.64695713E-05
2 20-3.97878371E-05-6.93976459E-05-6.88591234E-05 2.29371475E-04 3.90349812E-04
2 21 2.79768571E-04-7.35147679E-04-5.76034961E-04-4.77301601E-05 2.77252377E-05
2 22 8.66328653E-05 4.20616963E-09-7.97106993E-05-4.85572741E-04-2.45169196E-08
2 23 2.68737869E-04-6.51202388E-04-5.93576033E-04-1.20804964E-05 2.64707369E-05
2 24-3.97955238E-05 6.93928857E-05-6.88658158E-05 2.29413227E-04-3.90323896E-04
2 25-6.07846068E-07-2.05889446E-04 1.22375641E-04-9.49810279E-05-1.03596478E-05
2 26 5.14038097E-06 2.42310403E-10 7.39891023E-05 2.15270997E-05-3.01985551E-09
3 1 3.69702882E-02 6.37964221E-02-4.31097763E-02 3.92232685E-04-3.89204494E-08
3 2-1.56217024E-01-6.66215054E-02 4.69817787E-04-6.56318222E-08-6.19826884E-02
3 3-1.62301969E-03 4.88943551E-04-4.86201111E-08 6.54527800E-03 3.98609737E-03
3 4-2.62040323E-03-2.90467327E-08 1.27730345E-04 4.68549093E-03 4.70414563E-03
3 5 6.25328612E-05 2.75057125E-09-4.64609350E-09-1.62068175E-02 1.51851529E-02
3 6 1.56752051E-02 6.69915820E-04-2.57708651E-08-1.88445232E-09 1.45162169E-02
3 7 1.33331668E-02 1.30741570E-02 7.32701676E-04 3.79779686E-08-1.83814612E-08
3 8-1.05239690E-02 1.09460659E-03-1.74838871E-07 3.77690642E-04 3.86057850E-08
3 9 3.32868250E-03 2.42366819E-07 3.67544144E-03-1.45327149E-03-4.17034175E-08
3 10 1.08282587E-01 1.95240122E-01 1.97237602E-02-2.88872254E-02-1.41314354E-07
3 11-5.26054710E-01 3.07118934E-02-5.01690860E-02-2.13959773E-07-5.22718795E-01
3 12 1.86121648E-02-2.22829481E-02-8.87364288E-08-4.19365718E-02 3.55263167E-03
3 13-8.62364037E-04 1.94258483E-08 9.35228542E-03 9.34173179E-03 9.99994626E-03
3 14-1.72476278E-04 2.20315047E-09-2.62451866E-09 2.49680550E-02 2.55446739E-02
3 15 3.70172036E-02-3.16418774E-03-1.35779993E-08-3.77684017E-08 5.45659602E-02
3 16 5.11858465E-02 5.57783098E-02 1.31191389E-03-8.55732204E-09-1.33371903E-09
3 17 4.01968641E-03-2.17694154E-03 3.06315729E-09-6.29815989E-04 3.91604919E-09
3 18-1.78510011E-03-2.34226583E-08-3.34557731E-04 9.77081853E-04-9.73544875E-09
3 19-1.38081924E-02-1.31796328E-02-4.79051378E-03 1.91894524E-03-1.42293491E-03
3 20 4.89946150E-04 8.75736436E-04-1.40025253E-03 5.99508894E-04 1.50082681E-03
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1.5807615344 1.6120336542 1.6984977427 1.9069396699 >
2.0069628084 2.2276900545 2.2634548951 2.3213906944 >
2.3339420272 2.4452255788 2.9137840655 2.9373625617 >
2.9808913230 3.0569166599 3.1733956201 3.1983775034 >
3.2495230576 3.3324087884 3.4901600624 3.5290067178 >
3.5437191689 3.5711775628 3.5974447617 3.7000235216 >
3.8600057020 3.8693967495 3.9045633590 3.9613144290 >
4.1693550334 4.2331113293 4.4167391460 4.5518889476 >
4.5944124243 4.5961867578 4.6363608457 4.7418003084 >
4.7594188250 4.7748479673 4.8913268035 5.2174875990 >
5.3029999726 5.5837346409 5.6295876382 5.8808410850 >
5.9616374152 6.0348348763 6.0948724738 6.1133317574 >
6.1775317553 6.3765384044 6.5228992852 6.9755283907 >
7.4285446165 7.7340566633 7.7956320993 7.8837742674 >
8.3368866100 8.3860231247 8.5676627209 9.5610323728 >
10.3078310596 10.3558105473 10.4761168813 15.1039362482 >
15.1705782876 15.2095350383 15.6584337712 15.9026870341 >
17.3071092887 17.4217326227 17.5509711072 19.6080238249 >
30.2890283011 62.9385568898
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 10.000000000
A02O2 1.000000000 1.944653109
A03H3 1.000000000 1.584902220
A04H4 1.000000000 1.599811434
A05H5 1.000000000 1.585588425
A06H6 1.000000000 2.651981891
BO21 1.000000000 10.000000000
BO31 1.000000000 1.663373297
BO41 1.000000000 1.885352630
BO51 1.000000000 1.679323803
BO62 1.000000000 10.000000000
STOP
SCREEN (FROM VDWSCL= 0.700)
A01C1 1.000000000 1.236775665
A02O2 1.000000000 0.981612361
A03H3 1.000000000 0.984582213
A04H4 1.000000000 0.854803776
A05H5 1.000000000 0.847453521
A06H6 1.000000000 1.080180977
BO21 1.000000000 10.000000000
BO31 1.000000000 0.621772175
BO41 1.000000000 0.893025190
BO51 1.000000000 0.779253064
BO62 1.000000000 10.000000000
STOP
$END
|