/usr/share/psi/efpfrag/methanol.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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Methanol, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01O1 1.3036180956 -0.1205914479 0.0000000000 15.9949100 8.0
A02H2 1.9401364910 1.5771549777 0.0000000000 1.0078250 1.0
A03C3 -1.3727284659 0.0244518904 0.0000000000 12.0000000 6.0
A04H4 -2.0706502536 -1.9050151907 0.0000000000 1.0078250 1.0
A05H5 -2.1070014584 0.9752945160 1.6766971771 1.0078250 1.0
A06H6 -2.1070014584 0.9752945160 -1.6766971771 1.0078250 1.0
BO21 1.6218772933 0.7282817649 0.0000000000 0.0000000 0.0
BO31 -0.0345551852 -0.0480697788 0.0000000000 0.0000000 0.0
BO43 -1.7216893597 -0.9402816502 0.0000000000 0.0000000 0.0
BO53 -1.7398649621 0.4998732032 0.8383485886 0.0000000 0.0
BO63 -1.7398649621 0.4998732032 -0.8383485886 0.0000000 0.0
STOP
MONOPOLES
A01O1 -8.5296503063 8.00000
A02H2 -0.3573236726 1.00000
A03C3 -5.3131969487 6.00000
A04H4 -0.7673169075 1.00000
A05H5 -0.8090480031 1.00000
A06H6 -0.8090480031 1.00000
BO21 -0.3875612209 0.00000
BO31 -0.0986760854 0.00000
BO43 -0.3568263814 0.00000
BO53 -0.2856762355 0.00000
BO63 -0.2856762355 0.00000
STOP
DIPOLES
A01O1 -0.2688457187 0.3377358440 0.0000000000
A02H2 0.0015532112 -0.0001436623 0.0000000000
A03C3 0.5251472468 -0.0211348290 0.0000000000
A04H4 -0.0210945478 -0.0377432836 0.0000000000
A05H5 -0.0208372454 0.0165330120 0.0297972297
A06H6 -0.0208372454 0.0165330120 -0.0297972297
BO21 -0.0875145020 -0.3588096961 0.0000000000
BO31 -0.0175993985 -0.0320342066 0.0000000000
BO43 0.0648534425 0.2140933757 0.0000000000
BO53 0.0331738817 -0.1296070913 -0.2001104299
BO63 0.0331738817 -0.1296070913 0.2001104299
STOP
QUADRUPOLES
A01O1 -4.1662845220 -4.3754395459 -5.1513334442 0.1951822270 >
0.0000000000 0.0000000000
A02H2 -0.1780431946 -0.1786663200 -0.1796117433 -0.0000222014 >
0.0000000000 0.0000000000
A03C3 -2.8586779966 -3.6466124065 -3.5559746476 -0.0415009827 >
0.0000000000 0.0000000000
A04H4 -0.4927555783 -0.4837315138 -0.4923423962 -0.0010541370 >
0.0000000000 0.0000000000
A05H5 -0.5454669434 -0.5426019793 -0.5375117545 0.0003227765 >
0.0006247237 0.0042820491
A06H6 -0.5454669434 -0.5426019793 -0.5375117545 0.0003227765 >
-0.0006247237 -0.0042820491
BO21 -0.1245895604 -0.1369019043 -0.1244998334 -0.0064496891 >
0.0000000000 0.0000000000
BO31 0.6696051654 0.5685038476 0.6219776830 -0.0085786983 >
0.0000000000 0.0000000000
BO43 -0.2673810595 -0.2723267476 -0.2874246892 -0.0202423013 >
0.0000000000 0.0000000000
BO53 -0.1742519191 -0.1466028634 -0.1553976381 0.0162484042 >
0.0329310541 -0.0036680512
BO63 -0.1742519191 -0.1466028634 -0.1553976381 0.0162484042 >
-0.0329310541 0.0036680512
STOP
OCTUPOLES
A01O1 -0.7290214549 0.8841077292 0.0000000000 0.3058958131 >
0.0000000000 -0.2643170080 0.0000000000 -0.2567302269 >
0.3056865402 0.0000000000
A02H2 -0.0004929420 -0.0053505328 0.0000000000 -0.0018531061 >
0.0000000000 0.0004263888 0.0000000000 0.0001449128 >
-0.0016640241 0.0000000000
A03C3 1.3432811137 0.1133231472 0.0000000000 -0.0135757241 >
0.0000000000 0.5599479223 0.0000000000 0.5712779011 >
-0.1464073008 0.0000000000
A04H4 -0.0540407945 -0.0165186155 0.0000000000 -0.0093164164 >
0.0000000000 -0.0153732139 0.0000000000 -0.0181870952 >
-0.0098013813 0.0000000000
A05H5 -0.0380870868 0.0083946813 -0.0076079239 0.0031278265 >
-0.0000614181 -0.0121464816 -0.0024211749 -0.0105439187 >
-0.0016863705 0.0013135668
A06H6 -0.0380870868 0.0083946813 0.0076079239 0.0031278265 >
0.0000614181 -0.0121464816 0.0024211749 -0.0105439187 >
-0.0016863705 -0.0013135668
BO21 -0.1453703357 -0.9440283536 0.0000000000 -0.3006864620 >
0.0000000000 -0.0715411439 0.0000000000 -0.0477603705 >
-0.2938756200 0.0000000000
BO31 -0.1225629359 -0.0915855279 0.0000000000 -0.0349461433 >
0.0000000000 -0.0411684445 0.0000000000 -0.0529022528 >
0.0355784837 0.0000000000
BO43 0.2570015515 0.7202141816 0.0000000000 0.2240902142 >
0.0000000000 0.0927073598 0.0000000000 0.0795585786 >
0.2409722902 0.0000000000
BO53 0.0854267730 -0.4999486874 -0.6911830930 -0.1520903786 >
-0.2099623212 0.0155731265 -0.2313217827 0.0352590219 >
-0.1472436707 0.0087425035
BO63 0.0854267730 -0.4999486874 0.6911830930 -0.1520903786 >
0.2099623212 0.0155731265 0.2313217827 0.0352590219 >
-0.1472436707 -0.0087425035
STOP
POLARIZABLE POINTS
CT1 1.6128996198 0.8141584254 0.0000000104
1.8591265088 2.9222413161 0.7232455053 1.4445549096 >
0.0000000120 0.0000000188 0.9343207656 0.0000000091 >
0.0000000296
CT2 -1.8579851773 -1.2855026350 0.0000000012
3.0141297445 5.4945712270 2.3710591246 1.1230085305 >
0.0000000014 -0.0000000078 1.0916338046 0.0000000000 >
-0.0000000084
CT3 1.4513962282 -0.3523417464 -0.5048099904
2.3245331666 1.5256865671 2.1711957905 -0.2923045494 >
-0.7517701539 0.6641098828 -0.2962769765 -0.6694293988 >
0.6810007258
CT4 -1.8743902762 0.6915544339 -1.1513047449
3.1186783827 3.1050342219 4.7588082077 -0.5932185896 >
1.0178083729 -1.2647103097 -0.4421825795 0.9232526750 >
-1.3073331809
CT5 0.2856272927 -0.0075284519 0.0000000035
5.1821600547 0.9267274715 0.8350632778 -0.2127517733 >
-0.0000000092 0.0000000008 0.0347380020 -0.0000000131 >
0.0000000015
CT6 -1.8743902799 0.6915544437 1.1513047435
3.1186783894 3.1050342252 4.7588080648 -0.5932185709 >
-1.0178083770 1.2647103182 -0.4421825652 -0.9232526810 >
1.3073331907
CT7 1.4513962320 -0.3523417627 0.5048099767
2.3245332049 1.5256866550 2.1711957381 -0.2923045581 >
0.7517701540 -0.6641099033 -0.2962769786 0.6694294030 >
-0.6810007518
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.002792I A.U.
1.8588776828 2.9226487332 0.7231964380 1.4442960552 >
0.0000000120 0.0000000188 0.9339738105 0.0000000077 >
0.0000000249
CT 2 -1.8579851773 -1.2855026350 0.0000000012
3.0139457291 5.4938427056 2.3710803958 1.1231138322 >
0.0000000014 -0.0000000078 1.0915701602 0.0000000013 >
-0.0000000083
CT 3 1.4513962282 -0.3523417464 -0.5048099904
2.3247579185 1.5259743128 2.1712412197 -0.2921961988 >
-0.7518090216 0.6642307732 -0.2964433620 -0.6692458611 >
0.6810613696
CT 4 -1.8743902762 0.6915544339 -1.1513047449
3.1186543176 3.1050870542 4.7587059794 -0.5932994297 >
1.0178835134 -1.2647153338 -0.4419629617 0.9231540481 >
-1.3072938185
CT 5 0.2856272927 -0.0075284519 0.0000000035
5.1818017569 0.9265245474 0.8348577617 -0.2129424560 >
-0.0000000092 0.0000000008 0.0343471298 -0.0000000086 >
0.0000000006
CT 6 -1.8743902799 0.6915544437 1.1513047435
3.1186543243 3.1050870575 4.7587058357 -0.5932994111 >
-1.0178835175 1.2647153423 -0.4419629474 -0.9231540517 >
1.3072938271
CT 7 1.4513962320 -0.3523417627 0.5048099767
2.3247579567 1.5259744007 2.1712411643 -0.2921962074 >
0.7518090218 -0.6642307937 -0.2964433641 0.6692458646 >
-0.6810613957
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.015107I A.U.
1.8580893893 2.9210733750 0.7231793922 1.4431532836 >
0.0000000120 0.0000000188 0.9331479022 0.0000000076 >
0.0000000249
CT 2 -1.8579851773 -1.2855026350 0.0000000012
3.0125069748 5.4895452416 2.3699571395 1.1221604854 >
0.0000000014 -0.0000000078 1.0903835206 0.0000000013 >
-0.0000000083
CT 3 1.4513962282 -0.3523417464 -0.5048099904
2.3232264194 1.5254206451 2.1700218433 -0.2919125186 >
-0.7511013983 0.6637290592 -0.2960266697 -0.6683421893 >
0.6802794943
CT 4 -1.8743902762 0.6915544339 -1.1513047449
3.1169464658 3.1031785936 4.7549889619 -0.5926331766 >
1.0168031463 -1.2633704823 -0.4414414346 0.9219201384 >
-1.3058908188
CT 5 0.2856272927 -0.0075284519 0.0000000035
5.1781550420 0.9263213367 0.8345648599 -0.2127295364 >
-0.0000000092 0.0000000008 0.0345003454 -0.0000000086 >
0.0000000006
CT 6 -1.8743902799 0.6915544437 1.1513047435
3.1169464725 3.1031785970 4.7549888183 -0.5926331580 >
-1.0168031504 1.2633704909 -0.4414414203 -0.9219201419 >
1.3058908275
CT 7 1.4513962320 -0.3523417627 0.5048099767
2.3232264576 1.5254207329 2.1700217879 -0.2919125272 >
0.7511013985 -0.6637290797 -0.2960266718 0.6683421928 >
-0.6802795204
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.039002I A.U.
1.8534820343 2.9118807876 0.7230776753 1.4364834868 >
0.0000000120 0.0000000187 0.9283383656 0.0000000076 >
0.0000000247
CT 2 -1.8579851773 -1.2855026350 0.0000000012
3.0040989676 5.4645039803 2.3633960211 1.1165967510 >
0.0000000014 -0.0000000077 1.0834805869 0.0000000013 >
-0.0000000083
CT 3 1.4513962282 -0.3523417464 -0.5048099904
2.3143010183 1.5221875678 2.1629237687 -0.2902619535 >
-0.7469817634 0.6608076286 -0.2936078550 -0.6630998540 >
0.6757472108
CT 4 -1.8743902762 0.6915544339 -1.1513047449
3.1069828189 3.0920502760 4.7333392317 -0.5887565200 >
1.0105139598 -1.2555450763 -0.4384121930 0.9147616911 >
-1.2977264444
CT 5 0.2856272927 -0.0075284519 0.0000000035
5.1568903876 0.9251308436 0.8328591586 -0.2114885183 >
-0.0000000091 0.0000000008 0.0353811470 -0.0000000086 >
0.0000000006
CT 6 -1.8743902799 0.6915544437 1.1513047435
3.1069828255 3.0920502793 4.7333390888 -0.5887565015 >
-1.0105139639 1.2555450848 -0.4384121788 -0.9147616946 >
1.2977264530
CT 7 1.4513962320 -0.3523417627 0.5048099767
2.3143010564 1.5221876553 2.1629237136 -0.2902619621 >
0.7469817636 -0.6608076490 -0.2936078572 0.6630998575 >
-0.6757472367
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.077996I A.U.
1.8374480850 2.8800839485 0.7226946270 1.4133967032 >
0.0000000118 0.0000000186 0.9118309686 0.0000000073 >
0.0000000241
CT 2 -1.8579851773 -1.2855026350 0.0000000012
2.9748534873 5.3783503648 2.3406150428 1.0973454716 >
0.0000000013 -0.0000000076 1.0598822201 0.0000000013 >
-0.0000000081
CT 3 1.4513962282 -0.3523417464 -0.5048099904
2.2835743419 1.5109733893 2.1385890714 -0.2846150003 >
-0.7328561335 0.6507828271 -0.2854057679 -0.6453626581 >
0.6604542776
CT 4 -1.8743902762 0.6915544339 -1.1513047449
3.0725440699 3.0536614028 4.6589717243 -0.5754919548 >
0.9889557448 -1.2287651098 -0.4281154209 0.8905353902 >
-1.2697792966
CT 5 0.2856272927 -0.0075284519 0.0000000035
5.0835326260 0.9209510037 0.8270023125 -0.2072145444 >
-0.0000000090 0.0000000007 0.0382566922 -0.0000000083 >
0.0000000006
CT 6 -1.8743902799 0.6915544437 1.1513047435
3.0725440763 3.0536614060 4.6589715839 -0.5754919369 >
-0.9889557488 1.2287651181 -0.4281154070 -0.8905353936 >
1.2697793050
CT 7 1.4513962320 -0.3523417627 0.5048099767
2.2835743794 1.5109734753 2.1385890173 -0.2846150086 >
0.7328561336 -0.6507828474 -0.2854057701 0.6453626615 >
-0.6604543028
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.138651I A.U.
1.7931325155 2.7936665003 0.7213734540 1.3505921260 >
0.0000000112 0.0000000183 0.8679544148 0.0000000067 >
0.0000000226
CT 2 -1.8579851773 -1.2855026350 0.0000000012
2.8941500587 5.1477577583 2.2780532497 1.0450454572 >
0.0000000012 -0.0000000073 0.9978575001 0.0000000012 >
-0.0000000077
CT 3 1.4513962282 -0.3523417464 -0.5048099904
2.2011599535 1.4802325576 2.0739421222 -0.2697417202 >
-0.6954087369 0.6241416955 -0.2643474184 -0.6000490363 >
0.6216318245
CT 4 -1.8743902762 0.6915544339 -1.1513047449
2.9790973005 2.9501041382 4.4607474889 -0.5405434988 >
0.9318585652 -1.1581631435 -0.4014818196 0.8285711587 >
-1.1960640309
CT 5 0.2856272927 -0.0075284519 0.0000000035
4.8857185374 0.9091033879 0.8113717913 -0.1957477965 >
-0.0000000085 0.0000000006 0.0448017813 -0.0000000077 >
0.0000000006
CT 6 -1.8743902799 0.6915544437 1.1513047435
2.9790973063 2.9501041410 4.4607473549 -0.5405434824 >
-0.9318585689 1.1581631514 -0.4014818065 -0.8285711619 >
1.1960640389
CT 7 1.4513962320 -0.3523417627 0.5048099767
2.2011599893 1.4802326398 2.0739420706 -0.2697417279 >
0.6954087370 -0.6241417152 -0.2643474210 0.6000490396 >
-0.6216318482
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.233223I A.U.
1.6866153578 2.5934553472 0.7163017960 1.2056386074 >
0.0000000100 0.0000000174 0.7715683485 0.0000000057 >
0.0000000196
CT 2 -1.8579851773 -1.2855026350 0.0000000012
2.7009950456 4.6325426545 2.1298113194 0.9249017627 >
0.0000000009 -0.0000000066 0.8650709601 0.0000000009 >
-0.0000000069
CT 3 1.4513962282 -0.3523417464 -0.5048099904
2.0157498498 1.4072670929 1.9302199078 -0.2377506422 >
-0.6135829641 0.5654826921 -0.2217660742 -0.5088460142 >
0.5440900202
CT 4 -1.8743902762 0.6915544339 -1.1513047449
2.7628813734 2.7140869798 4.0212510057 -0.4653655612 >
0.8074705842 -1.0058945057 -0.3464704654 0.7031997019 >
-1.0370542157
CT 5 0.2856272927 -0.0075284519 0.0000000035
4.4364551642 0.8788855827 0.7761559062 -0.1700615489 >
-0.0000000075 0.0000000005 0.0537617104 -0.0000000065 >
0.0000000006
CT 6 -1.8743902799 0.6915544437 1.1513047435
2.7628813780 2.7140869818 4.0212508859 -0.4653655479 >
-0.8074705874 1.0058945128 -0.3464704543 -0.7031997048 >
1.0370542229
CT 7 1.4513962320 -0.3523417627 0.5048099767
2.0157498817 1.4072671666 1.9302198616 -0.2377506486 >
0.6135829642 -0.5654827105 -0.2217660774 0.5088460171 >
-0.5440900408
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.385897I A.U.
1.4645435571 2.2014122129 0.6950909935 0.9306113198 >
0.0000000079 0.0000000154 0.6019932629 0.0000000045 >
0.0000000155
CT 2 -1.8579851773 -1.2855026350 0.0000000012
2.3024275324 3.6941018746 1.8282689594 0.7000064692 >
0.0000000005 -0.0000000053 0.6424138186 0.0000000006 >
-0.0000000054
CT 3 1.4513962282 -0.3523417464 -0.5048099904
1.6708369640 1.2550957417 1.6609099532 -0.1835311129 >
-0.4708131632 0.4605548587 -0.1583009277 -0.3709557645 >
0.4256636678
CT 4 -1.8743902762 0.6915544339 -1.1513047449
2.3371219865 2.2645687423 3.2268680804 -0.3388144573 >
0.5927812727 -0.7470248594 -0.2594800773 0.5100814631 >
-0.7672802343
CT 5 0.2856272927 -0.0075284519 0.0000000035
3.5952417806 0.8081452367 0.7070825737 -0.1237500457 >
-0.0000000058 0.0000000002 0.0530859475 -0.0000000048 >
0.0000000005
CT 6 -1.8743902799 0.6915544437 1.1513047435
2.3371219890 2.2645687432 3.2268679857 -0.3388144493 >
-0.5927812751 0.7470248649 -0.2594800698 -0.5100814653 >
0.7672802399
CT 7 1.4513962320 -0.3523417627 0.5048099767
1.6708369889 1.2550958000 1.6609099167 -0.1835311179 >
0.4708131632 -0.4605548747 -0.1583009319 0.3709557665 >
-0.4256636840
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 0.649114I A.U.
1.0898127970 1.5904901441 0.6191958520 0.5493142018 >
0.0000000050 0.0000000117 0.3802507715 0.0000000036 >
0.0000000111
CT 2 -1.8579851773 -1.2855026350 0.0000000012
1.6451637076 2.3996201037 1.3348882903 0.3969762616 >
0.0000000001 -0.0000000035 0.3718555127 0.0000000002 >
-0.0000000035
CT 3 1.4513962282 -0.3523417464 -0.5048099904
1.1689203351 0.9838691341 1.2446572076 -0.1154446630 >
-0.2871142226 0.3146380525 -0.0938618013 -0.2223992225 >
0.2872273867
CT 4 -1.8743902762 0.6915544339 -1.1513047449
1.6613372984 1.5884946094 2.1279572468 -0.1870187908 >
0.3267077168 -0.4281176618 -0.1580578423 0.2932550906 >
-0.4371804566
CT 5 0.2856272927 -0.0075284519 0.0000000035
2.3933735261 0.6645087906 0.5847109522 -0.0644293144 >
-0.0000000037 0.0000000001 0.0285103561 -0.0000000031 >
0.0000000003
CT 6 -1.8743902799 0.6915544437 1.1513047435
1.6613372988 1.5884946094 2.1279571857 -0.1870187883 >
-0.3267077181 0.4281176653 -0.1580578396 -0.2932550918 >
0.4371804602
CT 7 1.4513962320 -0.3523417627 0.5048099767
1.1689203504 0.9838691716 1.2446571842 -0.1154446671 >
0.2871142226 -0.3146380645 -0.0938618058 0.2223992232 >
-0.2872273983
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 1.153904I A.U.
0.6255513346 0.8849622838 0.4378522286 0.2167267411 >
0.0000000024 0.0000000068 0.1765192439 0.0000000025 >
0.0000000068
CT 2 -1.8579851773 -1.2855026350 0.0000000012
0.8736913269 1.1528045380 0.7422446417 0.1447230821 >
-0.0000000001 -0.0000000017 0.1493419950 -0.0000000001 >
-0.0000000017
CT 3 1.4513962282 -0.3523417464 -0.5048099904
0.6323546048 0.6027404918 0.7382344065 -0.0542584238 >
-0.1270758910 0.1626194605 -0.0458525144 -0.1057937082 >
0.1539136358
CT 4 -1.8743902762 0.6915544339 -1.1513047449
0.8807104498 0.8436763840 1.0470213497 -0.0687220857 >
0.1168419948 -0.1683156298 -0.0695456296 0.1195816333 >
-0.1708940142
CT 5 0.2856272927 -0.0075284519 0.0000000035
1.1885293194 0.4376938763 0.3951872830 -0.0200159255 >
-0.0000000017 0.0000000001 0.0003365942 -0.0000000017 >
0.0000000001
CT 6 -1.8743902799 0.6915544437 1.1513047435
0.8807104494 0.8436763840 1.0470213205 -0.0687220860 >
-0.1168419953 0.1683156315 -0.0695456298 -0.1195816339 >
0.1708940160
CT 7 1.4513962320 -0.3523417627 0.5048099767
0.6323546117 0.6027405099 0.7382343952 -0.0542584269 >
0.1270758910 -0.1626194673 -0.0458525178 0.1057937081 >
-0.1539136428
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 2.307592I A.U.
0.2397444350 0.3255797334 0.1966570666 0.0515113933 >
0.0000000008 0.0000000025 0.0513302727 0.0000000011 >
0.0000000029
CT 2 -1.8579851773 -1.2855026350 0.0000000012
0.3002374994 0.3661841962 0.2702371722 0.0294043599 >
-0.0000000001 -0.0000000006 0.0356304120 -0.0000000001 >
-0.0000000005
CT 3 1.4513962282 -0.3523417464 -0.5048099904
0.2343741462 0.2418980084 0.2943182058 -0.0169554887 >
-0.0377034270 0.0549897629 -0.0158140582 -0.0355644783 >
0.0545312727
CT 4 -1.8743902762 0.6915544339 -1.1513047449
0.3022487223 0.2946835481 0.3411038380 -0.0142598478 >
0.0230779027 -0.0402229465 -0.0179202730 0.0288968194 >
-0.0406652927
CT 5 0.2856272927 -0.0075284519 0.0000000035
0.3912312914 0.1931928881 0.1800970628 -0.0038697259 >
-0.0000000006 0.0000000000 -0.0048915617 -0.0000000007 >
0.0000000000
CT 6 -1.8743902799 0.6915544437 1.1513047435
0.3022487221 0.2946835483 0.3411038287 -0.0142598483 >
-0.0230779029 0.0402229470 -0.0179202736 -0.0288968196 >
0.0406652933
CT 7 1.4513962320 -0.3523417627 0.5048099767
0.2343741483 0.2418980144 0.2943182019 -0.0169554902 >
0.0377034270 -0.0549897654 -0.0158140596 0.0355644782 >
-0.0545312756
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W= 5.957643I A.U.
0.0469955185 0.0605555150 0.0417500432 0.0064005384 >
0.0000000001 0.0000000005 0.0072427625 0.0000000002 >
0.0000000006
CT 2 -1.8579851773 -1.2855026350 0.0000000012
0.0528020641 0.0614614956 0.0493397427 0.0029925237 >
0.0000000000 -0.0000000001 0.0043401349 0.0000000000 >
-0.0000000001
CT 3 1.4513962282 -0.3523417464 -0.5048099904
0.0464150929 0.0490738702 0.0596471971 -0.0029141538 >
-0.0062843721 0.0097694111 -0.0028941327 -0.0063687151 >
0.0098385382
CT 4 -1.8743902762 0.6915544339 -1.1513047449
0.0530544474 0.0524285753 0.0582100560 -0.0014505354 >
0.0022230374 -0.0051282773 -0.0022578502 0.0035009776 >
-0.0051831649
CT 5 0.2856272927 -0.0075284519 0.0000000035
0.0682330803 0.0415432684 0.0395470756 -0.0005912370 >
-0.0000000001 0.0000000000 -0.0012063862 -0.0000000001 >
0.0000000000
CT 6 -1.8743902799 0.6915544437 1.1513047435
0.0530544474 0.0524285754 0.0582100545 -0.0014505355 >
-0.0022230374 0.0051282773 -0.0022578503 -0.0035009776 >
0.0051831650
CT 7 1.4513962320 -0.3523417627 0.5048099767
0.0464150932 0.0490738713 0.0596471964 -0.0029141541 >
0.0062843721 -0.0097694116 -0.0028941329 0.0063687151 >
-0.0098385388
CT 1 1.6128996198 0.8141584254 0.0000000104 -- FOR W=32.239080I A.U.
0.0017983186 0.0022642946 0.0016361916 0.0002017871 >
0.0000000000 0.0000000000 0.0002367248 0.0000000000 >
0.0000000000
CT 2 -1.8579851773 -1.2855026350 0.0000000012
0.0019010743 0.0021834704 0.0017925325 0.0000860673 >
0.0000000000 0.0000000000 0.0001356205 0.0000000000 >
0.0000000000
CT 3 1.4513962282 -0.3523417464 -0.5048099904
0.0018242477 0.0019349999 0.0023430427 -0.0001069393 >
-0.0002285417 0.0003635708 -0.0001077930 -0.0002347212 >
0.0003668846
CT 4 -1.8743902762 0.6915544339 -1.1513047449
0.0019085599 0.0018913309 0.0020780145 -0.0000417566 >
0.0000629247 -0.0001657955 -0.0000712788 0.0001098652 >
-0.0001677194
CT 5 0.2856272927 -0.0075284519 0.0000000035
0.0025231957 0.0016424948 0.0015758579 -0.0000227390 >
0.0000000000 0.0000000000 -0.0000464752 0.0000000000 >
0.0000000000
CT 6 -1.8743902799 0.6915544437 1.1513047435
0.0019085599 0.0018913309 0.0020780144 -0.0000417566 >
-0.0000629247 0.0001657955 -0.0000712788 -0.0001098652 >
0.0001677194
CT 7 1.4513962320 -0.3523417627 0.5048099767
0.0018242477 0.0019349999 0.0023430427 -0.0001069393 >
0.0002285417 -0.0003635708 -0.0001077930 0.0002347212 >
-0.0003668846
STOP
PROJECTION BASIS SET
A01O1 1.3036180956 -0.1205914479 0.0000000000 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
A02H2 1.9401364910 1.5771549777 0.0000000000 1.0
S 3
17 33.8650000000 0.25506932
18 5.0947900000 0.46010866
19 1.1587900000 0.67832145
S 1
20 0.3258400000 0.30737135
S 1
21 0.1027410000 0.12933556
S 1
22 0.0360000000 0.05890294
P 1
23 1.5000000000 2.36621477
P 1
24 0.3750000000 0.41829163
A03C3 -1.3727284659 0.0244518904 0.0000000000 4.0
S 6
25 4563.2400000000 0.77820176
26 682.0240000000 1.44869481
27 154.9730000000 2.38308933
28 44.4553000000 3.20008901
29 13.0290000000 3.01300444
30 1.8277300000 0.24759863
L 3
31 20.9642000000 0.80062852 2.57359222
32 4.8033100000 2.12741989 2.40824822
33 1.4593300000 -0.00286791 1.86528133
L 1
34 0.4834560000 0.41321665 0.57462733
L 1
35 0.1455850000 0.16797613 0.12818461
L 1
36 0.0438000000 0.06823633 0.02856161
D 1
37 2.5040000000 8.20388425
D 1
38 0.6260000000 0.72512777
D 1
39 0.1565000000 0.06409285
F 1
40 0.8000000000 0.89105994
A04H4 -2.0706502536 -1.9050151907 0.0000000000 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 -2.1070014584 0.9752945160 1.6766971771 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 -2.1070014584 0.9752945160 -1.6766971771 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 1-4.99000089E-02-8.89023487E-02 6.84502775E-02 1.94005864E-01 4.87084577E-09
1 2 2.33716966E-01 1.00505322E-01 2.91530973E-01 7.24540774E-09 1.14729508E-01
1 3 4.26215254E-02 1.75778936E-01 7.17387548E-09-1.17780474E-02-8.96815446E-03
1 4 1.85697991E-02 1.27035003E-09-5.57071108E-03-1.98819716E-03-5.02472204E-03
1 5 7.82946780E-04-1.11584854E-11 1.44413785E-11-2.25162241E-02 8.86428396E-03
1 6-2.20138071E-02 7.07494769E-03-9.27174570E-11 1.73700051E-10-2.94109191E-02
1 7-2.45421230E-02-2.47659771E-02-1.43841943E-02-2.79026849E-10 3.18071478E-10
1 8 5.81457626E-04 7.19079950E-03 3.11505032E-11 3.09908022E-03 1.10569251E-10
1 9 3.36129575E-03 1.14546084E-10-2.58531549E-04-1.41217834E-03 3.52247652E-11
1 10 1.90658179E-01 2.95961276E-01 7.52354988E-02 1.39520882E-03-6.86438375E-03
1 11-1.62663348E-02 1.92974424E-10-2.04464154E-02-4.84628570E-02 3.35362296E-10
1 12 4.56090650E-03 8.23236418E-03-1.65611432E-02 4.04725694E-03 2.34177117E-10
1 13-2.49890623E-02-2.71611039E-02 5.70790816E-03 3.23762036E-10-3.11490766E-02
1 14-2.35997284E-02-2.55476616E-02-5.48032136E-10-1.41123306E-02-3.40374816E-03
1 15-6.92773002E-04 1.04802455E-10 5.42844288E-05 2.96322572E-04 5.09720066E-05
1 16 1.78656190E-03 5.04811263E-11-4.06184572E-12-2.80243656E-03 2.63565833E-03
1 17-2.15677362E-03 1.59068478E-02 4.64245742E-10-9.76565810E-11 1.54331060E-04
1 18 6.28088766E-03-3.12391708E-03 2.00450810E-03 1.62981151E-11-5.19757424E-11
1 19-8.90854347E-04-2.44552732E-03-8.46675374E-11 5.88462333E-03 1.80515023E-10
1 20-9.58527715E-04-3.24633513E-11-2.79365478E-05-1.63803971E-03 9.10867062E-13
1 21 9.10902520E-03 1.97781242E-02 1.68307298E-02 6.83935971E-03-9.32003284E-04
1 22-6.43907104E-04 1.25286631E-12-2.14109098E-03 1.86886448E-03 2.52727330E-11
1 23-3.74265788E-03-3.58273365E-03-4.98896086E-03-9.79930566E-04 2.66300204E-05
1 24-1.74209806E-04-3.96665742E-04 8.42336338E-04-2.24142571E-04-9.58248530E-05
1 25-3.74265752E-03-3.58273279E-03-4.98895952E-03-9.79930161E-04 2.66299747E-05
1 26-1.74209779E-04 3.96665705E-04 8.42336216E-04-2.24142589E-04 9.58249183E-05
2 1 5.43251787E-03 1.03021306E-02 9.42377930E-03 7.78049483E-03 5.05471449E-10
2 2-3.07270003E-02 1.38157783E-02 1.24326279E-02 7.48234866E-10-5.31636281E-02
2 3 1.81981085E-02 1.48238119E-02 6.97811964E-10 6.38153806E-03-4.68623066E-03
2 4 1.71106999E-02 6.24951155E-11 6.22111787E-04 5.71465202E-04 3.26515551E-04
2 5 5.79924944E-04-2.49683716E-12 1.58922495E-12 3.22316983E-03 2.29673677E-03
2 6 2.41649921E-04 6.35733063E-03-2.63680621E-11 2.01321366E-11 4.14754348E-03
2 7 1.22033568E-03 3.30600665E-03 7.42862871E-03-4.82792024E-11 3.28798867E-11
2 8-8.71346506E-05 2.75126254E-04 3.11676728E-12-1.87050528E-03 1.80310249E-11
2 9 6.71437380E-04 1.22547187E-11-9.29880641E-05 6.82811910E-05 2.27292600E-12
2 10 1.28131161E-02 3.48894032E-02 2.06284258E-02 1.92247329E-03 1.17095465E-03
2 11-5.44322129E-04 1.99083012E-11-7.29521650E-04-1.05940557E-03 3.15374862E-11
2 12-5.24692914E-02-9.34103937E-02-5.44292532E-02-1.64158381E-01 5.22090934E-10
2 13 2.36774641E-01-7.68225133E-02-2.43798381E-01 7.71496927E-10 1.60141124E-01
2 14-6.06167235E-02-1.61801463E-01 4.43126840E-10-2.31840011E-03-3.07783520E-03
2 15-3.93476310E-03 2.66282652E-11-7.00299166E-03 9.28830438E-05-7.40991552E-03
2 16 3.12258329E-03-4.40964394E-12 1.25864700E-11-2.21980002E-02 1.34296923E-02
2 17-2.25721770E-02 1.70250329E-02-4.53211404E-12 5.46634883E-11-2.99727991E-02
2 18-1.07175779E-02-2.45958271E-02 1.60562212E-02-5.82029312E-11 4.40915544E-11
2 19-4.06992403E-04-8.52413863E-03 7.80762219E-12-1.35344743E-03 2.42923773E-11
2 20-3.57985157E-03 5.17449213E-12-1.34220533E-03 1.19889134E-03-4.41383132E-12
2 21 1.93758809E-01 2.81993412E-01 9.17207726E-02 1.21085036E-02 4.45643314E-03
2 22 1.22940725E-02 1.20068066E-11 5.49953087E-03 1.45516663E-02 3.00302516E-11
2 23-9.05537626E-03-2.92725457E-02-1.57802264E-02-6.90775635E-03-1.51139908E-03
2 24-3.69437644E-03 6.71664501E-04-1.95668579E-03-7.22035300E-03 1.08498260E-03
2 25-9.05537694E-03-2.92725467E-02-1.57802267E-02-6.90775637E-03-1.51139911E-03
2 26-3.69437641E-03-6.71664532E-04-1.95668584E-03-7.22035296E-03-1.08498262E-03
3 1-6.67343843E-02-1.23714512E-01 7.11069368E-02-1.12470710E-01-2.06283318E-01
3 2 3.34832590E-01 1.02325274E-01-1.61940080E-01-3.06849082E-01 4.38677154E-01
3 3 1.32408834E-01-1.30490366E-01-3.03838486E-01 3.17170313E-02 2.46095444E-02
3 4-2.02692550E-02-5.38304829E-02-7.46538923E-03-7.58309253E-03-6.44621150E-03
3 5 2.59192382E-04 4.71982149E-04-6.11561590E-04-2.34733151E-02-2.77707686E-02
3 6-2.09271889E-02 4.93941373E-03 3.91930456E-03-7.35538129E-03-5.68616667E-02
3 7-4.45656452E-02-4.39465146E-02 1.84185359E-02 1.18084931E-02-1.34705791E-02
3 8 1.80603977E-03-3.00336553E-03-1.31929376E-03-9.33834789E-04-4.67980329E-03
3 9 1.13645374E-03-4.85093611E-03-4.18685019E-04 1.99240336E-05-1.49239621E-03
3 10-1.35259034E-02-8.19699682E-02-3.81381114E-02-6.06788244E-06 3.25339822E-03
3 11-3.35271767E-03-8.17263723E-03 1.11885784E-02 1.54833458E-02-1.42042301E-02
3 12 4.54708653E-03 9.00597519E-03-1.56567480E-02-3.37389524E-03-9.69945532E-03
3 13-2.49871860E-02-2.41611580E-02-3.82133758E-03-1.33882359E-02 1.65148056E-02
3 14 1.58458100E-02 1.67664400E-02 2.34285564E-02 3.96412117E-03 1.82343005E-04
3 15 1.19097872E-03-4.43154712E-03 4.80302851E-04 3.98871641E-04 4.90158774E-04
3 16-1.20272310E-03-2.14213388E-03 1.77720686E-04 1.66532898E-03-7.83838908E-04
3 17 3.17578127E-03-1.02134525E-02-1.96841859E-02 4.16420535E-03 1.54289977E-02
3 18-9.27011090E-03 2.91920067E-03-4.88614525E-03-7.16475897E-04 2.22288506E-03
3 19 8.10459062E-04 1.88637271E-03 3.59299246E-03-3.84797139E-03-7.64248673E-03
3 20 5.93432078E-04 1.37858592E-03-1.57117443E-04 8.24852323E-04-4.05509678E-05
3 21-5.55002843E-03-7.31413022E-03-2.08159966E-03-4.12267275E-03 3.45146992E-04
3 22 5.58593493E-04-4.78562384E-05-1.28962285E-03-1.01445039E-03-1.05830809E-03
3 23 1.08254946E-02 2.38548755E-02 3.93654069E-02 1.04270998E-02-1.65173165E-03
3 24 6.31347347E-04 1.09179526E-03-5.35641095E-03 1.25123580E-04-1.69753243E-03
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3 26-4.76461071E-04 4.64201982E-04-2.02526879E-04 8.99075224E-04-1.08004501E-03
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5 5-9.36089690E-04-4.01524141E-12 4.45119905E-12 7.93760808E-03-1.42242191E-02
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5 20-3.89002300E-03-6.03600377E-12-4.34056624E-03 9.26949484E-04-1.76806634E-12
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6 1 3.49088669E-03 6.33070071E-03 1.51535199E-02-6.52968028E-03-1.52993636E-02
6 2-1.94055619E-02 2.20196924E-02-1.07071103E-02-2.37918553E-02-2.17370416E-02
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6 22 1.04218401E-03 3.35457421E-03-2.80865959E-03 1.11079996E-03 7.67091109E-03
6 23 1.93838920E-01 2.78288461E-01 9.79849609E-02 1.21227635E-02 4.69008913E-03
6 24-5.73658298E-03-1.02884975E-02 5.77593597E-03-5.62336884E-03-1.19139461E-02
6 25-1.13230786E-02-3.43885278E-02-1.55128529E-02-6.61166456E-03-1.20938397E-03
6 26 2.48638582E-03 2.83849400E-03-3.41398072E-03 4.93948245E-03 3.65660174E-03
7 1-6.67343845E-02-1.23714512E-01 7.11069384E-02-1.12470717E-01 2.06283313E-01
7 2 3.34832592E-01 1.02325276E-01-1.61940091E-01 3.06849075E-01 4.38677160E-01
7 3 1.32408838E-01-1.30490374E-01 3.03838478E-01 3.17170321E-02 2.46095455E-02
7 4-2.02692561E-02 5.38304816E-02-7.46538928E-03-7.58309264E-03-6.44621151E-03
7 5 2.59192375E-04-4.71982138E-04 6.11561575E-04-2.34733152E-02-2.77707694E-02
7 6-2.09271888E-02 4.93941374E-03-3.91930447E-03 7.35538110E-03-5.68616675E-02
7 7-4.45656457E-02-4.39465150E-02 1.84185368E-02-1.18084928E-02 1.34705787E-02
7 8 1.80603987E-03-3.00336578E-03 1.31929373E-03-9.33834874E-04 4.67980318E-03
7 9 1.13645371E-03 4.85093599E-03-4.18685033E-04 1.99240692E-05 1.49239617E-03
7 10-1.35259082E-02-8.19699769E-02-3.81381140E-02-6.06790784E-06 3.25339851E-03
7 11-3.35271737E-03 8.17263702E-03 1.11885792E-02 1.54833472E-02 1.42042297E-02
7 12 4.54708699E-03 9.00597601E-03-1.56567489E-02-3.37389494E-03 9.69945509E-03
7 13-2.49871880E-02-2.41611593E-02-3.82133710E-03 1.33882355E-02 1.65148063E-02
7 14 1.58458109E-02 1.67664415E-02-2.34285558E-02 3.96412164E-03 1.82343114E-04
7 15 1.19097874E-03 4.43154701E-03 4.80302859E-04 3.98871689E-04 4.90158852E-04
7 16-1.20272318E-03 2.14213383E-03-1.77720681E-04 1.66532885E-03-7.83838857E-04
7 17 3.17578165E-03-1.02134531E-02 1.96841854E-02-4.16420525E-03 1.54289984E-02
7 18-9.27011121E-03 2.91920097E-03-4.88614549E-03 7.16475879E-04-2.22288500E-03
7 19 8.10458971E-04 1.88637284E-03-3.59299237E-03-3.84797162E-03 7.64248654E-03
7 20 5.93432153E-04-1.37858588E-03-1.57117412E-04 8.24852374E-04 4.05509667E-05
7 21-5.55002926E-03-7.31413147E-03-2.08160027E-03-4.12267308E-03 3.45146991E-04
7 22 5.58593495E-04 4.78562373E-05-1.28962288E-03-1.01445050E-03 1.05830806E-03
7 23-4.54532447E-03-1.28180315E-02-1.73140018E-02-6.73688594E-03 2.74792131E-04
7 24-4.76461046E-04-4.64201955E-04-2.02527066E-04 8.99075252E-04 1.08004496E-03
7 25 1.08254947E-02 2.38548756E-02 3.93654067E-02 1.04270997E-02-1.65173166E-03
7 26 6.31347345E-04-1.09179525E-03-5.35641100E-03 1.25123627E-04 1.69753241E-03
FOCK MATRIX ELEMENTS
-0.9031471824 0.0467823038 -0.6673844739 -0.1804477254 >
-0.0275993206 -0.6760870525 -0.0197465589 -0.1032742717 >
-0.0261734584 -0.6663000131 -0.1853269547 -0.0904055310 >
-0.1814950432 -0.0858031342 -0.8965830282 -0.0197465612 >
-0.1032742740 0.0550224993 -0.1065010835 -0.0858031361 >
-0.6663000175 -0.1804477195 -0.0275993216 -0.1626512455 >
0.0550225003 -0.1814950405 -0.0261734539 -0.6760870492 >
LMO CENTROIDS
CT1 1.6128996198 0.8141584254 0.0000000104
CT2 -1.8579851773 -1.2855026350 0.0000000012
CT3 1.4513962282 -0.3523417464 -0.5048099904
CT4 -1.8743902762 0.6915544339 -1.1513047449
CT5 0.2856272927 -0.0075284519 0.0000000035
CT6 -1.8743902799 0.6915544437 1.1513047435
CT7 1.4513962320 -0.3523417627 0.5048099767
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01O1 1.000000000 1.937910405
A02H2 1.000000000 2.934853469
A03C3 1.000000000 2.491431644
A04H4 1.000000000 1.707812945
A05H5 1.000000000 1.695070090
A06H6 1.000000000 1.695070090
BO21 1.000000000 10.000000000
BO31 1.000000000 10.000000000
BO43 1.000000000 1.759779543
BO53 1.000000000 1.412362227
BO63 1.000000000 1.412362227
STOP
$END
|