/usr/share/psi/efpfrag/methylamine.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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Methylamine, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01N1 -1.3626617312 0.0000000000 0.1384858400 14.0030700 7.0
A02H2 -2.0585256214 1.5229679680 -0.7831484984 1.0078250 1.0
A03H3 -2.0585256214 -1.5229679680 -0.7831484984 1.0078250 1.0
A04C4 1.3962805248 0.0000000000 -0.0262581738 12.0000000 6.0
A05H5 2.1297955078 -1.6535102393 0.9498638818 1.0078250 1.0
A06H6 2.1654812739 0.0000000000 -1.9449494581 1.0078250 1.0
A07H7 2.1297955078 1.6535102393 0.9498638818 1.0078250 1.0
BO21 -1.7105936763 0.7614839840 -0.3223313292 0.0000000 0.0
BO31 -1.7105936763 -0.7614839840 -0.3223313292 0.0000000 0.0
BO41 0.0168093968 0.0000000000 0.0561138331 0.0000000 0.0
BO54 1.7630380163 -0.8267551196 0.4618028540 0.0000000 0.0
BO64 1.7808808993 0.0000000000 -0.9856038160 0.0000000 0.0
BO74 1.7630380163 0.8267551196 0.4618028540 0.0000000 0.0
STOP
MONOPOLES
A01N1 -7.4058605356 7.00000
A02H2 -0.6898887077 1.00000
A03H3 -0.6898887077 1.00000
A04C4 -5.4815194897 6.00000
A05H5 -0.7786577604 1.00000
A06H6 -0.8709901781 1.00000
A07H7 -0.7786577604 1.00000
BO21 -0.2187049721 0.00000
BO31 -0.2187049721 0.00000
BO41 0.0416312187 0.00000
BO54 -0.3494533113 0.00000
BO64 -0.2098515122 0.00000
BO74 -0.3494533113 0.00000
STOP
DIPOLES
A01N1 0.1074438123 0.0000000000 -0.0634818365
A02H2 -0.0261622948 0.0495463498 -0.0181315597
A03H3 -0.0261622948 -0.0495463498 -0.0181315597
A04C4 -0.3838160736 0.0000000000 0.0720375644
A05H5 0.0193019179 -0.0299937185 0.0155007502
A06H6 0.0368665262 0.0000000000 -0.0371720593
A07H7 0.0193019179 0.0299937185 0.0155007502
BO21 0.0677108212 -0.1822284757 0.0129361085
BO31 0.0677108212 0.1822284757 0.0129361085
BO41 0.0867808827 0.0000000000 -0.2778039222
BO54 -0.0573117609 0.2135314165 -0.1024931873
BO64 -0.0402296511 0.0000000000 0.2201165852
BO74 -0.0573117609 -0.2135314165 -0.1024931873
STOP
QUADRUPOLES
A01N1 -4.7971488734 -4.7144887450 -6.2294792892 0.0000000000 >
0.5008320744 0.0000000000
A02H2 -0.3726480157 -0.3697147397 -0.3680041659 -0.0002613127 >
0.0016298972 -0.0057425311
A03H3 -0.3726480157 -0.3697147397 -0.3680041659 0.0002613127 >
0.0016298972 0.0057425311
A04C4 -3.3930131423 -3.9616310861 -3.9316878816 0.0000000000 >
-0.0743080052 0.0000000000
A05H5 -0.5002951717 -0.4930627914 -0.4968382556 -0.0007027381 >
0.0007795851 -0.0052909912
A06H6 -0.6670985648 -0.6621105743 -0.6491813356 0.0000000000 >
0.0049856186 0.0000000000
A07H7 -0.5002951717 -0.4930627914 -0.4968382556 0.0007027381 >
0.0007795851 0.0052909912
BO21 -0.1029468599 -0.0653051470 -0.1032386457 -0.0093802547 >
0.0087030560 -0.0094621634
BO31 -0.1029468599 -0.0653051470 -0.1032386457 0.0093802547 >
0.0087030560 0.0094621634
BO41 1.2266006385 1.1624387234 1.3773583778 0.0000000000 >
0.0868340864 0.0000000000
BO54 -0.2870175165 -0.2779590842 -0.2832100223 0.0093004071 >
-0.0081353459 -0.0020702919
BO64 -0.0224967133 0.0156492164 0.0203829638 0.0000000000 >
0.0527615094 0.0000000000
BO74 -0.2870175165 -0.2779590842 -0.2832100223 -0.0093004071 >
-0.0081353459 0.0020702919
STOP
OCTUPOLES
A01N1 -0.5303486543 0.0000000000 1.5761281864 0.0000000000 >
0.5114148377 -0.1150969809 0.5790936503 -0.1092186683 >
0.0000000000 0.0000000000
A02H2 -0.0389950128 0.0669033649 -0.0209725723 0.0238817567 >
-0.0068828494 -0.0098650129 -0.0011357611 -0.0115263191 >
0.0206064873 -0.0027082855
A03H3 -0.0389950128 -0.0669033649 -0.0209725723 -0.0238817567 >
-0.0068828494 -0.0098650129 -0.0011357611 -0.0115263191 >
-0.0206064873 0.0027082855
A04C4 -0.4522604922 0.0000000000 0.8234761642 0.0000000000 >
0.2300847644 -0.2739051028 0.0971766004 -0.2803922109 >
0.0000000000 0.0000000000
A05H5 0.0322479260 -0.0085849018 -0.0190567408 -0.0048272129 >
-0.0063629365 0.0081991451 -0.0110380906 0.0098381751 >
-0.0023420217 0.0018062079
A06H6 0.1438313988 0.0000000000 -0.0150539739 0.0000000000 >
-0.0111962870 0.0477197093 -0.0104508180 0.0454205000 >
0.0000000000 0.0000000000
A07H7 0.0322479260 0.0085849018 -0.0190567408 0.0048272129 >
-0.0063629365 0.0081991451 -0.0110380906 0.0098381751 >
0.0023420217 -0.0018062079
BO21 0.2219349130 -0.6578270158 0.0011684884 -0.2179635463 >
-0.0001318796 0.0738151542 -0.0028745231 0.0729488081 >
-0.2173919498 -0.0035831814
BO31 0.2219349130 0.6578270158 0.0011684884 0.2179635463 >
-0.0001318796 0.0738151542 -0.0028745231 0.0729488081 >
0.2173919498 0.0035831814
BO41 0.6074260562 0.0000000000 -2.8803762486 0.0000000000 >
-0.9793699451 0.1270311350 -0.8911802888 0.1819409285 >
0.0000000000 0.0000000000
BO54 -0.1887759953 0.7933794828 -0.3313405638 0.2593586104 >
-0.1042707611 -0.0617149235 -0.1050531178 -0.0654918374 >
0.2623025892 0.0076643672
BO64 -0.1564963835 0.0000000000 0.6629220910 0.0000000000 >
0.2096952488 -0.0307176554 0.2529759372 -0.0701309271 >
0.0000000000 0.0000000000
BO74 -0.1887759953 -0.7933794828 -0.3313405638 -0.2593586104 >
-0.1042707611 -0.0617149235 -0.1050531178 -0.0654918374 >
-0.2623025892 -0.0076643672
STOP
POLARIZABLE POINTS
CT1 -1.7599308435 -0.9163745885 -0.4530607394
2.4465943003 3.3316769732 1.8933519108 1.2393891760 >
0.8827175593 1.2654062687 0.9850921225 0.6185477160 >
1.1158222794
CT2 1.8966731643 -1.1356386299 0.6300589319
3.3057858136 4.6938899608 3.1593857413 -1.2234015201 >
0.6824635390 -1.3760059608 -1.0715931468 0.6831375699 >
-1.4015522902
CT3 -1.7599308437 0.9163745900 -0.4530607360
2.4465942980 3.3316769553 1.8933518994 -1.2393891727 >
0.8827175559 -1.2654062353 -0.9850921040 0.6185477130 >
-1.1158222693
CT4 1.9173157618 -0.0000000007 -1.3584072827
3.5880011156 2.3472843019 5.4460287213 0.0000000016 >
-1.5316457057 0.0000000077 -0.0000000051 -1.2901601592 >
0.0000000043
CT5 -0.1646376797 0.0000000001 0.0012050645
6.3380312330 1.3566867569 1.2070780691 0.0000000006 >
-0.3509332770 0.0000000037 -0.0000000185 -0.0843401684 >
0.0000000005
CT6 1.8966731646 1.1356386306 0.6300589315
3.3057858102 4.6938899543 3.1593857323 1.2234015187 >
0.6824635386 1.3760059557 1.0715931325 0.6831375695 >
1.4015522841
CT7 -1.5592177235 -0.0000000017 0.7673286887
4.2990159531 2.6676900894 5.3621152491 -0.0000000044 >
-1.2506513090 -0.0000000134 -0.0000000014 -1.2320521765 >
-0.0000000091
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.002792I A.U.
2.4464074155 3.3317735627 1.8932122324 1.2388622890 >
0.8826346880 1.2656796394 0.9852084474 0.6182437745 >
1.1155235810
CT 2 1.8966731643 -1.1356386299 0.6300589319
3.3056200847 4.6935208400 3.1594706784 -1.2236771573 >
0.6825130272 -1.3757842274 -1.0715650138 0.6829388091 >
-1.4012348371
CT 3 -1.7599308437 0.9163745900 -0.4530607360
2.4464074132 3.3317735745 1.8932122210 -1.2388622857 >
0.8826346846 -1.2656796284 -0.9852084435 0.6182437715 >
-1.1155235709
CT 4 1.9173157618 -0.0000000007 -1.3584072827
3.5880930439 2.3473599737 5.4454550015 0.0000000016 >
-1.5320226999 0.0000000040 0.0000000011 -1.2899372408 >
0.0000000043
CT 5 -0.1646376797 0.0000000001 0.0012050645
6.3375444558 1.3567057391 1.2066654417 0.0000000006 >
-0.3514884630 0.0000000000 0.0000000006 -0.0842514247 >
0.0000000005
CT 6 1.8966731646 1.1356386306 0.6300589315
3.3056200812 4.6935208372 3.1594706695 1.2236771560 >
0.6825130268 1.3757842216 1.0715650124 0.6829388088 >
1.4012348310
CT 7 -1.5592177235 -0.0000000017 0.7673286887
4.3000452290 2.6680121217 5.3630364268 -0.0000000044 >
-1.2498567098 -0.0000000093 -0.0000000044 -1.2314673694 >
-0.0000000091
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.015107I A.U.
2.4453132251 3.3299270764 1.8921554288 1.2377854150 >
0.8818643048 1.2645017275 0.9841781187 0.6174853446 >
1.1139992296
CT 2 1.8966731643 -1.1356386299 0.6300589319
3.3038174449 4.6900267047 3.1576658437 -1.2224643103 >
0.6818784909 -1.3743933185 -1.0703341429 0.6819616592 >
-1.3998924365
CT 3 -1.7599308437 0.9163745900 -0.4530607360
2.4453132228 3.3299270882 1.8921554174 -1.2377854117 >
0.8818643014 -1.2645017166 -0.9841781147 0.6174853416 >
-1.1139992195
CT 4 1.9173157618 -0.0000000007 -1.3584072827
3.5854049869 2.3464373601 5.4412869474 0.0000000016 >
-1.5298841812 0.0000000040 0.0000000011 -1.2879080664 >
0.0000000043
CT 5 -0.1646376797 0.0000000001 0.0012050645
6.3324222803 1.3563059897 1.2061522033 0.0000000006 >
-0.3509415740 0.0000000000 0.0000000006 -0.0835474549 >
0.0000000005
CT 6 1.8966731646 1.1356386306 0.6300589315
3.3038174415 4.6900267019 3.1576658347 1.2224643089 >
0.6818784905 1.3743933126 1.0703341414 0.6819616588 >
1.3998924304
CT 7 -1.5592177235 -0.0000000017 0.7673286887
4.2954285660 2.6660640520 5.3562845738 -0.0000000044 >
-1.2481179678 -0.0000000093 -0.0000000044 -1.2291148413 >
-0.0000000091
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.039002I A.U.
2.4389122185 3.3191520586 1.8860260141 1.2314980697 >
0.8773702651 1.2576422837 0.9781834328 0.6130946606 >
1.1051927748
CT 2 1.8966731643 -1.1356386299 0.6300589319
3.2932887706 4.6696661903 3.1471225477 -1.2153941802 >
0.6781767772 -1.3662937418 -1.0631756132 0.6763031530 >
-1.3920584074
CT 3 -1.7599308437 0.9163745900 -0.4530607360
2.4389122163 3.3191520704 1.8860260028 -1.2314980664 >
0.8773702618 -1.2576422728 -0.9781834289 0.6130946577 >
-1.1051927649
CT 4 1.9173157618 -0.0000000007 -1.3584072827
3.5697716638 2.3410349588 5.4169678630 0.0000000016 >
-1.5174819994 0.0000000040 0.0000000011 -1.2761671996 >
0.0000000043
CT 5 -0.1646376797 0.0000000001 0.0012050645
6.3025935678 1.3539610769 1.2031596073 0.0000000006 >
-0.3477702157 0.0000000000 0.0000000006 -0.0795215069 >
0.0000000005
CT 6 1.8966731646 1.1356386306 0.6300589315
3.2932887672 4.6696661875 3.1471225388 1.2153941788 >
0.6781767768 1.3662937360 1.0631756118 0.6763031526 >
1.3920584013
CT 7 -1.5592177235 -0.0000000017 0.7673286887
4.2686243999 2.6547268873 5.3172921981 -0.0000000044 >
-1.2380359070 -0.0000000092 -0.0000000044 -1.2155180403 >
-0.0000000090
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.077996I A.U.
2.4165650155 3.2818757979 1.8652794081 1.2097116456 >
0.8618455201 1.2340960996 0.9576750214 0.5983449552 >
1.0758282443
CT 2 1.8966731643 -1.1356386299 0.6300589319
3.2567456563 4.5996118283 3.1105158062 -1.1910364306 >
0.6653883125 -1.3384964855 -1.0387253038 0.6572753055 >
-1.3649705059
CT 3 -1.7599308437 0.9163745900 -0.4530607360
2.4165650133 3.2818758097 1.8652793973 -1.2097116424 >
0.8618455168 -1.2340960890 -0.9576750177 0.5983449524 >
-1.0758282347
CT 4 1.9173157618 -0.0000000007 -1.3584072827
3.5163567727 2.3221072319 5.3329297480 0.0000000015 >
-1.4755577496 0.0000000039 0.0000000011 -1.2368144560 >
0.0000000042
CT 5 -0.1646376797 0.0000000001 0.0012050645
6.2001953256 1.3456933522 1.1928391992 0.0000000006 >
-0.3370540815 0.0000000000 0.0000000006 -0.0666163676 >
0.0000000005
CT 6 1.8966731646 1.1356386306 0.6300589315
3.2567456529 4.5996118256 3.1105157974 1.1910364293 >
0.6653883120 1.3384964797 1.0387253024 0.6572753051 >
1.3649705000
CT 7 -1.5592177235 -0.0000000017 0.7673286887
4.1776353403 2.6158995621 5.1874455799 -0.0000000043 >
-1.2039759747 -0.0000000090 -0.0000000042 -1.1701426295 >
-0.0000000086
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.138651I A.U.
2.3543414023 3.1804962986 1.8117559311 1.1503663436 >
0.8198634911 1.1714513328 0.9036379706 0.5612387284 >
1.0032823329
CT 2 1.8966731643 -1.1356386299 0.6300589319
3.1565522317 4.4120325328 3.0102391050 -1.1256819257 >
0.6308174523 -1.2646389133 -0.9746262934 0.6093024295 >
-1.2918025118
CT 3 -1.7599308437 0.9163745900 -0.4530607360
2.3543414001 3.1804963103 1.8117559211 -1.1503663406 >
0.8198634881 -1.1714513228 -0.9036379672 0.5612387260 >
-1.0032823243
CT 4 1.9173157618 -0.0000000007 -1.3584072827
3.3758134135 2.2688971218 5.1060141633 0.0000000014 >
-1.3685429664 0.0000000037 0.0000000010 -1.1385903207 >
0.0000000041
CT 5 -0.1646376797 0.0000000001 0.0012050645
5.9276418354 1.3220963364 1.1650404793 0.0000000005 >
-0.3097489207 0.0000000000 0.0000000005 -0.0383835534 >
0.0000000005
CT 6 1.8966731646 1.1356386306 0.6300589315
3.1565522285 4.4120325302 3.0102390966 1.1256819244 >
0.6308174518 1.2646389078 0.9746262921 0.6093024290 >
1.2918025062
CT 7 -1.5592177235 -0.0000000017 0.7673286887
3.9427401290 2.5131801328 4.8676627274 -0.0000000040 >
-1.1171844025 -0.0000000085 -0.0000000039 -1.0584224678 >
-0.0000000078
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.233223I A.U.
2.2032583490 2.9450532948 1.6972752424 1.0139862593 >
0.7244073230 1.0332435050 0.7871301883 0.4875713601 >
0.8635458860
CT 2 1.8966731643 -1.1356386299 0.6300589319
2.9206076797 3.9920634879 2.7759989351 -0.9798540823 >
0.5524571232 -1.1026915443 -0.8382879913 0.5140016948 >
-1.1278457311
CT 3 -1.7599308437 0.9163745900 -0.4530607360
2.2032583471 2.9450533062 1.6972752341 -1.0139862566 >
0.7244073204 -1.0332434962 -0.7871301855 0.4875713583 >
-0.8635458790
CT 4 1.9173157618 -0.0000000007 -1.3584072827
3.0702492526 2.1370614375 4.5947462915 0.0000000012 >
-1.1518398218 0.0000000034 0.0000000008 -0.9484694685 >
0.0000000037
CT 5 -0.1646376797 0.0000000001 0.0012050645
5.3246002728 1.2621285651 1.1018087032 0.0000000005 >
-0.2548559952 0.0000000000 0.0000000005 0.0000915876 >
0.0000000004
CT 6 1.8966731646 1.1356386306 0.6300589315
2.9206076768 3.9920634856 2.7759989274 0.9798540812 >
0.5524571227 1.1026915394 0.8382879901 0.5140016943 >
1.1278457262
CT 7 -1.5592177235 -0.0000000017 0.7673286887
3.4556231120 2.2883590177 4.2542483076 -0.0000000033 >
-0.9421484684 -0.0000000074 -0.0000000032 -0.8500524386 >
-0.0000000064
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.385897I A.U.
1.8875481593 2.4817351259 1.4841833009 0.7615595038 >
0.5485542173 0.7877020782 0.5890590368 0.3726052597 >
0.6525871785
CT 2 1.8966731643 -1.1356386299 0.6300589319
2.4492794951 3.2213366500 2.3183434256 -0.7209461956 >
0.4098015866 -0.8203928399 -0.6131708228 0.3679863076 >
-0.8380892113
CT 3 -1.7599308437 0.9163745900 -0.4530607360
1.8875481577 2.4817351361 1.4841832948 -0.7615595020 >
0.5485542154 -0.7877020715 -0.5890590349 0.3726052583 >
-0.6525871734
CT 4 1.9173157618 -0.0000000007 -1.3584072827
2.5217269351 1.8523719757 3.6637446144 0.0000000007 >
-0.8140172975 0.0000000027 0.0000000005 -0.6713469507 >
0.0000000030
CT 5 -0.1646376797 0.0000000001 0.0012050645
4.2380865542 1.1279285049 0.9789481468 0.0000000004 >
-0.1712610625 0.0000000000 0.0000000004 0.0197020649 >
0.0000000003
CT 6 1.8966731646 1.1356386306 0.6300589315
2.4492794928 3.2213366481 2.3183434193 0.7209461947 >
0.4098015860 0.8203928360 0.6131708219 0.3679863070 >
0.8380892076
CT 7 -1.5592177235 -0.0000000017 0.7673286887
2.6635192775 1.8861814530 3.3251142041 -0.0000000022 >
-0.6718198341 -0.0000000056 -0.0000000020 -0.5700501870 >
-0.0000000047
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 0.649114I A.U.
1.3649667627 1.7581865438 1.1343460835 0.4299509417 >
0.3147932469 0.4669732680 0.3449657613 0.2324825935 >
0.4029550341
CT 2 1.8966731643 -1.1356386299 0.6300589319
1.7086856422 2.1373350337 1.6202979812 -0.3952018046 >
0.2253715811 -0.4656206379 -0.3475746707 0.2035258041 >
-0.4737530779
CT 3 -1.7599308437 0.9163745900 -0.4530607360
1.3649667618 1.7581865516 1.1343460797 -0.4299509410 >
0.3147932457 -0.4669732639 -0.3449657605 0.2324825923 >
-0.4029550309
CT 4 1.9173157618 -0.0000000007 -1.3584072827
1.7336188654 1.3612753462 2.3852932421 0.0000000003 >
-0.4328625930 0.0000000018 0.0000000002 -0.3755845722 >
0.0000000020
CT 5 -0.1646376797 0.0000000001 0.0012050645
2.7487867038 0.8812848627 0.7733273161 0.0000000003 >
-0.0823399597 0.0000000000 0.0000000003 0.0040462725 >
0.0000000002
CT 6 1.8966731646 1.1356386306 0.6300589315
1.7086856407 2.1373350325 1.6202979770 0.3952018041 >
0.2253715806 0.4656206354 0.3475746703 0.2035258037 >
0.4737530755
CT 7 -1.5592177235 -0.0000000017 0.7673286887
1.6919439276 1.3182107021 2.1929345826 -0.0000000008 >
-0.3716086791 -0.0000000033 -0.0000000009 -0.3070477028 >
-0.0000000030
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 1.153904I A.U.
0.7464252138 0.9383066402 0.6718839971 0.1599420888 >
0.1202316624 0.1919506198 0.1423900408 0.1054742411 >
0.1824341767
CT 2 1.8966731643 -1.1356386299 0.6300589319
0.8854533589 1.0563855036 0.8538907868 -0.1406232343 >
0.0793662329 -0.1785850884 -0.1370221419 0.0773049101 >
-0.1806411901
CT 3 -1.7599308437 0.9163745900 -0.4530607360
0.7464252134 0.9383066445 0.6718839952 -0.1599420887 >
0.1202316617 -0.1919506181 -0.1423900406 0.1054742401 >
-0.1824341750
CT 4 1.9173157618 -0.0000000007 -1.3584072827
0.8939843679 0.7556447683 1.1512535016 0.0000000000 >
-0.1510034224 0.0000000009 0.0000000000 -0.1493426033 >
0.0000000010
CT 5 -0.1646376797 0.0000000001 0.0012050645
1.3154238491 0.5396775182 0.4873957699 0.0000000002 >
-0.0248958275 0.0000000000 0.0000000002 -0.0126151320 >
0.0000000001
CT 6 1.8966731646 1.1356386306 0.6300589315
0.8854533582 1.0563855030 0.8538907847 0.1406232340 >
0.0793662326 0.1785850872 0.1370221418 0.0773049099 >
0.1806411890
CT 7 -1.5592177235 -0.0000000017 0.7673286887
0.8209872451 0.7083855936 1.1143118079 -0.0000000001 >
-0.1488231638 -0.0000000014 -0.0000000002 -0.1291727754 >
-0.0000000016
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 2.307592I A.U.
0.2684406977 0.3265272735 0.2581414669 0.0352338770 >
0.0279845227 0.0495849142 0.0360578849 0.0297651649 >
0.0520660891
CT 2 1.8966731643 -1.1356386299 0.6300589319
0.2998142864 0.3447058459 0.2961748966 -0.0289323839 >
0.0159544407 -0.0417144592 -0.0325663948 0.0175992390 >
-0.0419836549
CT 3 -1.7599308437 0.9163745900 -0.4530607360
0.2684406975 0.3265272750 0.2581414662 -0.0352338770 >
0.0279845225 -0.0495849137 -0.0360578849 0.0297651645 >
-0.0520660885
CT 4 1.9173157618 -0.0000000007 -1.3584072827
0.3021728758 0.2731981451 0.3665962774 0.0000000000 >
-0.0300972155 0.0000000003 0.0000000000 -0.0357633832 >
0.0000000003
CT 5 -0.1646376797 0.0000000001 0.0012050645
0.4146146925 0.2196961040 0.2045492156 0.0000000001 >
-0.0051696780 0.0000000000 0.0000000001 -0.0084824080 >
0.0000000000
CT 6 1.8966731646 1.1356386306 0.6300589315
0.2998142862 0.3447058457 0.2961748960 0.0289323839 >
0.0159544406 0.0417144588 0.0325663948 0.0175992389 >
0.0419836545
CT 7 -1.5592177235 -0.0000000017 0.7673286887
0.2747021428 0.2547019939 0.3830873006 0.0000000001 >
-0.0412771430 -0.0000000004 0.0000000000 -0.0391569698 >
-0.0000000006
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W= 5.957643I A.U.
0.0494506113 0.0580988602 0.0489838629 0.0040932194 >
0.0035269966 0.0067863872 0.0046394678 0.0042262222 >
0.0074946321
CT 2 1.8966731643 -1.1356386299 0.6300589319
0.0524609231 0.0587783835 0.0525204243 -0.0031412599 >
0.0016959998 -0.0052847869 -0.0040261866 0.0021092349 >
-0.0053139959
CT 3 -1.7599308437 0.9163745900 -0.4530607360
0.0494506113 0.0580988605 0.0489838628 -0.0040932194 >
0.0035269965 -0.0067863871 -0.0046394679 0.0042262221 >
-0.0074946320
CT 4 1.9173157618 -0.0000000007 -1.3584072827
0.0527523815 0.0495617974 0.0614586794 0.0000000000 >
-0.0031003883 0.0000000001 0.0000000000 -0.0043942055 >
0.0000000001
CT 5 -0.1646376797 0.0000000001 0.0012050645
0.0697230741 0.0441614690 0.0419062463 0.0000000000 >
-0.0007750682 0.0000000000 0.0000000000 -0.0016989903 >
0.0000000000
CT 6 1.8966731646 1.1356386306 0.6300589315
0.0524609231 0.0587783834 0.0525204242 0.0031412599 >
0.0016959998 0.0052847868 0.0040261866 0.0021092349 >
0.0053139958
CT 7 -1.5592177235 -0.0000000017 0.7673286887
0.0500520863 0.0478554595 0.0698988815 0.0000000000 >
-0.0066555521 -0.0000000001 0.0000000000 -0.0066620278 >
-0.0000000001
CT 1 -1.7599308435 -0.9163745885 -0.4530607394 -- FOR W=32.239080I A.U.
0.0018237119 0.0021164369 0.0018170379 0.0001269318 >
0.0001129059 0.0002233701 0.0001488773 0.0001398692 >
0.0002498660
CT 2 1.8966731643 -1.1356386299 0.6300589319
0.0018867492 0.0020951463 0.0018924673 -0.0000942686 >
0.0000514297 -0.0001707911 -0.0001270828 0.0000669273 >
-0.0001717423
CT 3 -1.7599308437 0.9163745900 -0.4530607360
0.0018237119 0.0021164369 0.0018170378 -0.0001269318 >
0.0001129059 -0.0002233701 -0.0001488773 0.0001398692 >
-0.0002498660
CT 4 1.9173157618 -0.0000000007 -1.3584072827
0.0018950120 0.0017957737 0.0021809812 0.0000000000 >
-0.0000923320 0.0000000000 0.0000000000 -0.0001398262 >
0.0000000000
CT 5 -0.1646376797 0.0000000001 0.0012050645
0.0025188428 0.0016832057 0.0016055047 0.0000000000 >
-0.0000278751 0.0000000000 0.0000000000 -0.0000624754 >
0.0000000000
CT 6 1.8966731646 1.1356386306 0.6300589315
0.0018867492 0.0020951463 0.0018924673 0.0000942686 >
0.0000514297 0.0001707911 0.0001270828 0.0000669273 >
0.0001717423
CT 7 -1.5592177235 -0.0000000017 0.7673286887
0.0018686755 0.0017979899 0.0026033574 0.0000000000 >
-0.0002367987 0.0000000000 0.0000000000 -0.0002396291 >
0.0000000000
STOP
PROJECTION BASIS SET
A01N1 -1.3626617312 0.0000000000 0.1384858400 5.0
S 6
1 6293.4800000000 0.99196821
2 949.0440000000 1.82323973
3 218.7760000000 2.97989064
4 63.6916000000 4.00000703
5 18.8282000000 3.88100769
6 2.7202300000 0.38676433
L 3
7 30.6331000000 1.03850116 3.93561562
8 7.0261400000 2.83479441 3.87099402
9 2.1120500000 -0.00320800 2.96727076
L 1
10 0.6840090000 0.53605142 0.88668091
L 1
11 0.2008780000 0.21385006 0.19169269
L 1
12 0.0639000000 0.09058071 0.04579480
D 1
13 3.6520000000 15.87955404
D 1
14 0.9130000000 1.40356754
D 1
15 0.2282500000 0.12405902
F 1
16 1.0000000000 1.47215809
A02H2 -2.0585256214 1.5229679680 -0.7831484984 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
A03H3 -2.0585256214 -1.5229679680 -0.7831484984 1.0
S 3
25 33.8650000000 0.25506932
26 5.0947900000 0.46010866
27 1.1587900000 0.67832145
S 1
28 0.3258400000 0.30737135
S 1
29 0.1027410000 0.12933556
S 1
30 0.0360000000 0.05890294
P 1
31 1.5000000000 2.36621477
P 1
32 0.3750000000 0.41829163
A04C4 1.3962805248 0.0000000000 -0.0262581738 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
A05H5 2.1297955078 -1.6535102393 0.9498638818 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 2.1654812739 0.0000000000 -1.9449494581 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
A07H7 2.1297955078 1.6535102393 0.9498638818 1.0
S 3
65 33.8650000000 0.25506932
66 5.0947900000 0.46010866
67 1.1587900000 0.67832145
S 1
68 0.3258400000 0.30737135
S 1
69 0.1027410000 0.12933556
S 1
70 0.0360000000 0.05890294
P 1
71 1.5000000000 2.36621477
P 1
72 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 7 140
1 1-5.08868743E-02-8.94930379E-02-6.27179452E-02-1.49039536E-01-8.99313183E-02
1 2 2.27851096E-01-9.38314350E-02-2.24201338E-01-1.38783998E-01 1.44840741E-01
1 3-6.78239488E-02-1.52429456E-01-1.05810500E-01 1.78153080E-02 3.25712618E-03
1 4-9.23541179E-03-2.28779790E-02-5.65207807E-03-2.97206435E-03-3.86924155E-03
1 5 1.53321730E-03 8.72541088E-04 2.76213257E-03-2.02114730E-02-2.90114656E-03
1 6-7.05678254E-03 8.71634958E-03 7.66926695E-03 1.99902248E-02-3.12394176E-02
1 7-2.18406346E-02-1.03347944E-02-8.04122180E-03 5.88116847E-04 1.02777460E-02
1 8-9.84102514E-05-5.15997493E-03 3.74494776E-04-8.40171819E-04-2.15424915E-03
1 9-1.96993139E-03-4.13934484E-03-1.63782500E-03-9.67085010E-05-1.89488832E-03
1 10-1.21793273E-02-3.80468194E-02-3.12825500E-02-1.87097973E-04-1.85702757E-03
1 11-4.32725227E-03-2.76738410E-03-3.40441100E-03-2.48801057E-03-8.29128916E-03
1 12 1.91955841E-01 2.70210111E-01 8.19997227E-02 1.53724963E-03 5.68621691E-03
1 13 1.11872008E-02 6.20231310E-03 1.02291591E-02 2.31838607E-02 1.25700605E-02
1 14 4.33395281E-03 8.01494667E-03 1.47574335E-02-1.30723062E-03-2.91910238E-03
1 15-2.39466668E-02 2.18107826E-02-2.11874711E-03-4.97568105E-03-5.03272863E-03
1 16 1.23408805E-02 2.61337792E-02 1.35276644E-02-1.04097463E-02 5.68941424E-03
1 17 3.04321008E-03 7.71991560E-03 2.97937217E-04 3.60144259E-04 9.23700233E-05
1 18 1.38212218E-03 8.62641263E-04 2.37124755E-04 1.91845626E-03 1.41043179E-03
1 19-1.42220397E-03 1.15971866E-02 7.71597048E-03 2.11405041E-03 2.37350296E-03
1 20 2.57181257E-03-4.08953922E-03-4.87649499E-04 9.47621130E-04 4.68831868E-03
1 21-7.31572971E-04 1.54839934E-03 1.10523826E-03-3.42064832E-03-2.09713669E-03
1 22 7.29279712E-04 2.19433535E-05 6.16494653E-04 7.40643459E-04 3.84344191E-04
1 23-4.51542040E-03-6.68390450E-03-4.98151885E-03-2.68454984E-03 4.03551227E-05
1 24 1.38692012E-04-1.65799740E-04 2.89410777E-04-2.21119434E-04 8.68560652E-04
1 25-4.14523997E-03-6.80079213E-03-9.54744774E-03 3.53463705E-03-5.24911644E-05
1 26-1.60526343E-05 3.30711867E-04-1.65161389E-05 5.52780856E-04-5.63088896E-04
1 27 9.86074452E-03 1.91798110E-02 1.82294083E-02 2.71386006E-04 7.78511655E-04
1 28 3.55159492E-04 1.33356749E-04 2.18206714E-03-9.95165428E-04-5.02698622E-04
2 1 4.90660490E-03 8.88006807E-03-9.96460490E-03 2.05169888E-03-4.58815719E-03
2 2-2.61877011E-02-1.37930016E-02 4.02123415E-03-6.87710214E-03-4.20805091E-02
2 3-3.08664028E-02-6.20318466E-03-1.51141062E-02 8.32191317E-03 2.57858072E-03
2 4 6.38029483E-03-1.37897787E-02 3.96546838E-04 2.12608671E-04 1.13968320E-04
2 5-8.10840442E-04 4.23053607E-04-2.28132794E-04 2.40235921E-03 4.40862116E-04
2 6-2.77647436E-04-7.66350259E-03 4.32262010E-03-1.47871805E-03-3.20434703E-03
2 7 2.32972495E-03 1.81185368E-03-7.79264090E-03 6.20312300E-03 6.69510303E-03
2 8-4.09751394E-04 1.44042108E-04-1.67864428E-04-2.34503572E-03 1.08358954E-03
2 9-9.67025793E-05-1.80110533E-04-6.14251058E-04 1.23311490E-04 5.53079856E-04
2 10 1.13423007E-02 3.52131015E-02 2.48516581E-02 3.22102757E-04-1.25398512E-03
2 11-1.99954181E-04 8.64994211E-05 1.85782302E-03-9.21805274E-04-8.06727014E-04
2 12-4.97136671E-03-2.21721207E-02-1.50199758E-02 3.09056214E-03-8.36726911E-05
2 13-8.47632572E-05-3.61231158E-04-2.64769578E-03-1.57802572E-03-1.49561938E-03
2 14-5.11896381E-02-9.08825532E-02 5.62346317E-02-1.39943218E-01 7.98467287E-02
2 15 2.26379640E-01 8.02718486E-02-2.07077013E-01 1.18149348E-01 1.83163740E-01
2 16 4.91055572E-02-1.41092586E-01 8.29718629E-02-1.53638686E-04 4.76540009E-03
2 17-5.27408625E-03 5.39627070E-03-6.58526627E-03-1.82738973E-03-5.41046993E-03
2 18-2.65946174E-03 1.71219548E-03-3.63197218E-03-2.02057482E-02 4.58369077E-03
2 19-1.39286536E-02-1.40457384E-02 9.64181833E-03-1.79038505E-02-2.62578466E-02
2 20-1.04545885E-02-2.80712822E-02-1.44686176E-02 1.13263416E-02-9.08330992E-03
2 21-7.94633160E-05-5.48197592E-03 3.55610778E-04-1.31269265E-03 6.46263995E-04
2 22 3.12766382E-03 5.01018792E-03 2.09181050E-03-2.18571437E-03-1.13488807E-03
2 23 1.93491150E-01 2.78111074E-01 9.40330703E-02 9.48366447E-03-4.53857371E-03
2 24 1.01507000E-02-6.08800252E-03-6.29406453E-03 1.05365675E-02-7.55010717E-03
2 25-9.56954784E-03-2.92874654E-02-1.52946412E-02-7.67702848E-03 1.38269270E-03
2 26-3.56050965E-03 1.46158033E-03 3.09778423E-03-6.48342944E-03 1.68217402E-03
2 27-8.05255166E-03-2.92833094E-02-1.37118800E-02-6.25662397E-03 1.59307360E-03
2 28-2.83423411E-03 2.26998710E-03 3.01317395E-03-5.85706745E-03 5.80258552E-03
3 1 5.08868743E-02 8.94930379E-02 6.27179451E-02-1.49039537E-01 8.99313169E-02
3 2-2.27851096E-01 9.38314350E-02-2.24201339E-01 1.38783996E-01-1.44840742E-01
3 3 6.78239493E-02-1.52429457E-01 1.05810498E-01-1.78153080E-02-3.25712599E-03
3 4-9.23541184E-03 2.28779785E-02 5.65207806E-03 2.97206436E-03 3.86924156E-03
3 5 1.53321731E-03-8.72541085E-04 2.76213259E-03 2.02114729E-02 2.90114659E-03
3 6 7.05678262E-03 8.71634962E-03-7.66926694E-03 1.99902249E-02 3.12394177E-02
3 7 2.18406346E-02 1.03347946E-02-8.04122185E-03-5.88116937E-04 1.02777460E-02
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5 28-8.32106962E-04-4.29297706E-04 6.07805428E-03-5.93967714E-04-3.55876209E-04
6 1-4.90660509E-03-8.88006841E-03 9.96460475E-03 2.05169870E-03 4.58815757E-03
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6 24-2.83423411E-03-2.26998710E-03-3.01317396E-03-5.85706744E-03-5.80258551E-03
6 25 9.56954747E-03 2.92874649E-02 1.52946411E-02 7.67702843E-03-1.38269269E-03
6 26-3.56050965E-03-1.46158036E-03-3.09778421E-03-6.48342944E-03-1.68217404E-03
6 27-1.93491150E-01-2.78111074E-01-9.40330702E-02-9.48366445E-03 4.53857371E-03
6 28 1.01507000E-02 6.08800253E-03 6.29406453E-03 1.05365675E-02 7.55010718E-03
7 1 6.65812348E-02 1.20636287E-01 6.47788948E-02 6.00787119E-10-2.17879769E-01
7 2-3.11538615E-01 9.45110718E-02 9.09393586E-10-3.16096775E-01-4.21150503E-01
7 3 1.76376652E-01 5.94850513E-10-3.32535022E-01-3.00713725E-02 3.94039101E-02
7 4 5.07679994E-11-9.93960715E-02 5.82805373E-03 5.78132693E-03 6.61190296E-03
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7 7 3.06604620E-02 6.75867866E-02 1.53021126E-11-2.29451285E-02-2.66274285E-11
7 8 2.76682853E-03 2.09582434E-11-5.81290330E-03-1.71579704E-12-4.57104735E-03
7 9 4.55057553E-03-5.04182707E-03-2.78979536E-03 6.53952515E-13 8.77946923E-12
7 10 6.88304168E-03 6.32655586E-02 1.62906789E-02 5.88493810E-03 2.76512957E-03
7 11-5.44782936E-04-7.63888848E-03 8.07287998E-03-1.49976940E-02-8.36419004E-03
7 12 6.88304082E-03 6.32655573E-02 1.62906784E-02 5.88493810E-03 2.76512955E-03
7 13 5.44782908E-04-7.63888852E-03 8.07287992E-03 1.49976939E-02-8.36419013E-03
7 14-3.82915225E-03-7.62434764E-03-1.14041742E-02-2.97778361E-10-9.97534919E-03
7 15 2.17204165E-02-1.72521300E-02-4.39891226E-10-1.51467668E-02-5.69435350E-02
7 16 5.96809128E-02-3.99091726E-10 3.58086865E-02 6.31202652E-03-2.29068801E-04
7 17-2.35962473E-11 3.15352769E-02-6.64986339E-04 3.56984535E-05-6.68730954E-04
7 18-1.12885590E-11 2.48622523E-03-8.81284234E-12-3.13024161E-03 3.92730576E-03
7 19-4.98617427E-03-7.68154852E-11 2.28098625E-02-4.72247597E-11-3.07481448E-02
7 20 1.52315120E-02-9.43018676E-03-2.93766420E-11 6.91864254E-03-3.65521482E-11
7 21 8.39379456E-04-1.80652614E-11 2.32464819E-03 1.08445971E-11-6.80660769E-03
7 22 2.48676691E-04 1.40564683E-03-1.19208485E-04-7.69607014E-12-3.99514890E-12
7 23 6.85613940E-03 9.76918455E-03 2.69040335E-03-8.51920242E-03 4.15481914E-04
7 24-4.85692297E-04-5.79818698E-05-4.71705697E-05 4.23876985E-04 1.28062988E-03
7 25-1.31982508E-02-2.85326220E-02-4.91690060E-02 6.74673193E-03-1.39867157E-03
7 26-7.64508320E-12 9.40074814E-04-3.61395659E-03-1.62499159E-11-2.74667582E-03
7 27 6.85613891E-03 9.76918378E-03 2.69040301E-03-8.51920247E-03 4.15481925E-04
7 28 4.85692311E-04-5.79818528E-05-4.71705558E-05-4.23876969E-04 1.28062992E-03
FOCK MATRIX ELEMENTS
-0.7707142369 -0.0201854488 -0.6535614979 0.1443027432 >
-0.0425790519 -0.7707142364 -0.0193885452 -0.1040222491 >
0.0193885446 -0.6502812325 0.1402561404 0.0942846887 >
-0.1402561400 0.0894235144 -0.7877151347 -0.0425790522 >
0.1008509698 -0.0201854486 0.1040222494 -0.0942846885 >
-0.6535614982 0.1314783034 0.0307226715 -0.1314783024 >
-0.0540206222 -0.1345596448 -0.0307226711 -0.5153716748 >
LMO CENTROIDS
CT1 -1.7599308435 -0.9163745885 -0.4530607394
CT2 1.8966731643 -1.1356386299 0.6300589319
CT3 -1.7599308437 0.9163745900 -0.4530607360
CT4 1.9173157618 -0.0000000007 -1.3584072827
CT5 -0.1646376797 0.0000000001 0.0012050645
CT6 1.8966731646 1.1356386306 0.6300589315
CT7 -1.5592177235 -0.0000000017 0.7673286887
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01N1 1.000000000 1.670727372
A02H2 1.000000000 2.506817403
A03H3 1.000000000 2.506817403
A04C4 1.000000000 2.697516465
A05H5 1.000000000 1.686029257
A06H6 1.000000000 1.664808908
A07H7 1.000000000 1.686029257
BO21 1.000000000 10.000000000
BO31 1.000000000 10.000000000
BO41 1.000000000 1.500000000
BO54 1.000000000 1.510271484
BO64 1.000000000 1.450179314
BO74 1.000000000 1.510271484
STOP
$END
|