/usr/share/psi/efpfrag/pentane.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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2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 | $PENTANE
Pentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 0.0000000000 4.7870538721 0.6319889106 12.0000000 6.0
A02H2 -1.6624108487 4.8473172338 1.8463457276 1.0078250 1.0
A03H3 1.6624108487 4.8473172338 1.8463457276 1.0078250 1.0
A04H4 0.0000000000 6.4892434528 -0.5240320651 1.0078250 1.0
A05C5 0.0000000000 2.4033157167 -0.9810245007 12.0000000 6.0
A06H6 1.6527165543 2.3983835318 -2.2177745706 1.0078250 1.0
A07H7 -1.6527165543 2.3983835318 -2.2177745706 1.0078250 1.0
A08C8 0.0000000000 0.0000000000 0.6015076305 12.0000000 6.0
A09H9 1.6540204653 0.0000000000 1.8417725907 1.0078250 1.0
A10H10 -1.6540204653 0.0000000000 1.8417725907 1.0078250 1.0
A11C11 0.0000000000 -2.4033157167 -0.9810245007 12.0000000 6.0
A12H12 1.6527165543 -2.3983835318 -2.2177745706 1.0078250 1.0
A13H13 -1.6527165543 -2.3983835318 -2.2177745706 1.0078250 1.0
A14C14 0.0000000000 -4.7870538721 0.6319889106 12.0000000 6.0
A15H15 -1.6624108487 -4.8473172338 1.8463457276 1.0078250 1.0
A16H16 0.0000000000 -6.4892434528 -0.5240320651 1.0078250 1.0
A17H17 1.6624108487 -4.8473172338 1.8463457276 1.0078250 1.0
BO21 -0.8312054243 4.8171855530 1.2391673191 0.0000000 0.0
BO31 0.8312054243 4.8171855530 1.2391673191 0.0000000 0.0
BO41 0.0000000000 5.6381486624 0.0539784228 0.0000000 0.0
BO51 0.0000000000 3.5951847944 -0.1745177950 0.0000000 0.0
BO65 0.8263582772 2.4008496243 -1.5993995357 0.0000000 0.0
BO75 -0.8263582772 2.4008496243 -1.5993995357 0.0000000 0.0
BO85 0.0000000000 1.2016578583 -0.1897584351 0.0000000 0.0
BO98 0.8270102326 0.0000000000 1.2216401106 0.0000000 0.0
BO108 -0.8270102326 0.0000000000 1.2216401106 0.0000000 0.0
BO118 0.0000000000 -1.2016578583 -0.1897584351 0.0000000 0.0
BO1211 0.8263582772 -2.4008496243 -1.5993995357 0.0000000 0.0
BO1311 -0.8263582772 -2.4008496243 -1.5993995357 0.0000000 0.0
BO1411 0.0000000000 -3.5951847944 -0.1745177950 0.0000000 0.0
BO1514 -0.8312054243 -4.8171855530 1.2391673191 0.0000000 0.0
BO1614 0.0000000000 -5.6381486624 0.0539784228 0.0000000 0.0
BO1714 0.8312054243 -4.8171855530 1.2391673191 0.0000000 0.0
STOP
MONOPOLES
A01C1 -5.8321475244 6.00000
A02H2 -0.7627182252 1.00000
A03H3 -0.7627182252 1.00000
A04H4 -0.7843483186 1.00000
A05C5 -5.9188233227 6.00000
A06H6 -0.8142940295 1.00000
A07H7 -0.8142940295 1.00000
A08C8 -6.2015409142 6.00000
A09H9 -0.8568598362 1.00000
A10H10 -0.8568598362 1.00000
A11C11 -5.9188233226 6.00000
A12H12 -0.8142940295 1.00000
A13H13 -0.8142940295 1.00000
A14C14 -5.8321475243 6.00000
A15H15 -0.7627182251 1.00000
A16H16 -0.7843483187 1.00000
A17H17 -0.7627182251 1.00000
BO21 -0.3300649538 0.00000
BO31 -0.3300649538 0.00000
BO41 -0.3482577383 0.00000
BO51 0.1813870711 0.00000
BO65 -0.3312114868 0.00000
BO75 -0.3312114868 0.00000
BO85 0.4225395202 0.00000
BO98 -0.2861420035 0.00000
BO108 -0.2861420035 0.00000
BO118 0.4225395201 0.00000
BO1211 -0.3312114868 0.00000
BO1311 -0.3312114868 0.00000
BO1411 0.1813870710 0.00000
BO1514 -0.3300649538 0.00000
BO1614 -0.3482577382 0.00000
BO1714 -0.3300649538 0.00000
STOP
DIPOLES
A01C1 0.0000000000 0.1990329764 -0.1836083341
A02H2 -0.0171901424 -0.0138966448 0.0127287457
A03H3 0.0171901424 -0.0138966448 0.0127287457
A04H4 0.0000000000 0.0321102240 -0.0161480090
A05C5 0.0000000000 0.0597692052 0.0321693327
A06H6 0.0233625070 -0.0002467977 -0.0284681911
A07H7 -0.0233625070 -0.0002467977 -0.0284681911
A08C8 0.0000000000 0.0000000000 0.1537927411
A09H9 0.0354046106 0.0000000000 0.0442125216
A10H10 -0.0354046106 0.0000000000 0.0442125216
A11C11 0.0000000000 -0.0597692050 0.0321693324
A12H12 0.0233625070 0.0002467977 -0.0284681911
A13H13 -0.0233625070 0.0002467977 -0.0284681911
A14C14 0.0000000000 -0.1990329763 -0.1836083340
A15H15 -0.0171901424 0.0138966448 0.0127287457
A16H16 0.0000000000 -0.0321102240 -0.0161480091
A17H17 0.0171901424 0.0138966448 0.0127287457
BO21 0.2320347770 0.0512626262 -0.1475753930
BO31 -0.2320347770 0.0512626262 -0.1475753930
BO41 0.0000000000 -0.1871513862 0.1507763441
BO51 0.0000000000 -0.0492838349 0.2144285436
BO65 -0.2201535943 0.0032371943 0.1182447967
BO75 0.2201535943 0.0032371943 0.1182447967
BO85 0.0000000000 0.0926137109 -0.0630434178
BO98 -0.2026640097 0.0000000000 -0.1124334588
BO108 0.2026640097 0.0000000000 -0.1124334588
BO118 0.0000000000 -0.0926137109 -0.0630434174
BO1211 -0.2201535943 -0.0032371942 0.1182447967
BO1311 0.2201535943 -0.0032371942 0.1182447967
BO1411 0.0000000000 0.0492838350 0.2144285434
BO1514 0.2320347770 -0.0512626263 -0.1475753930
BO1614 0.0000000000 0.1871513862 0.1507763441
BO1714 -0.2320347770 -0.0512626263 -0.1475753930
STOP
QUADRUPOLES
A01C1 -4.3318375595 -4.5389566395 -4.2698801846 0.0000000000 >
0.0000000000 0.1831367867
A02H2 -0.4445267586 -0.4458833512 -0.4510336026 -0.0096142794 >
-0.0101145575 0.0102320195
A03H3 -0.4445267586 -0.4458833512 -0.4510336026 0.0096142794 >
0.0101145575 0.0102320195
A04H4 -0.5242125544 -0.5159878626 -0.5171445286 0.0000000000 >
0.0000000000 -0.0072348226
A05C5 -5.0618914468 -4.8701630652 -4.9481919646 0.0000000000 >
0.0000000000 -0.0551016337
A06H6 -0.5434577800 -0.5535377218 -0.5554319903 0.0035602215 >
-0.0067237373 -0.0031826565
A07H7 -0.5434577800 -0.5535377218 -0.5554319903 -0.0035602215 >
0.0067237373 -0.0031826565
A08C8 -6.3102535696 -6.4898237685 -6.2364517683 0.0000000000 >
0.0000000000 0.0000000001
A09H9 -0.6494296895 -0.6774853911 -0.6634410266 0.0000000000 >
0.0017541473 0.0000000000
A10H10 -0.6494296895 -0.6774853911 -0.6634410266 0.0000000000 >
-0.0017541473 0.0000000000
A11C11 -5.0618914467 -4.8701630650 -4.9481919646 0.0000000000 >
0.0000000000 0.0551016336
A12H12 -0.5434577800 -0.5535377218 -0.5554319904 -0.0035602215 >
-0.0067237373 0.0031826565
A13H13 -0.5434577800 -0.5535377218 -0.5554319904 0.0035602215 >
0.0067237373 0.0031826565
A14C14 -4.3318375591 -4.5389566390 -4.2698801842 0.0000000000 >
0.0000000000 -0.1831367866
A15H15 -0.4445267586 -0.4458833511 -0.4510336026 0.0096142795 >
-0.0101145575 -0.0102320195
A16H16 -0.5242125545 -0.5159878627 -0.5171445288 0.0000000000 >
0.0000000000 0.0072348226
A17H17 -0.4445267586 -0.4458833511 -0.4510336026 -0.0096142795 >
0.0101145575 -0.0102320195
BO21 -0.2788324274 -0.2901017666 -0.2793771751 -0.0038536657 >
0.0089178923 -0.0126953403
BO31 -0.2788324274 -0.2901017666 -0.2793771751 0.0038536657 >
-0.0089178923 -0.0126953403
BO41 -0.2848095323 -0.2887141645 -0.2770565977 0.0000000000 >
0.0000000000 -0.0060092927
BO51 1.1311435550 0.7156292039 1.3563330680 0.0000000000 >
0.0000000000 -0.0673941467
BO65 -0.2398583553 -0.2780903227 -0.2662324655 -0.0009413346 >
0.0052491407 -0.0001171255
BO75 -0.2398583553 -0.2780903227 -0.2662324655 0.0009413346 >
-0.0052491407 -0.0001171255
BO85 2.8497613272 2.4878118644 2.7650258417 0.0000000000 >
0.0000000000 0.0158397495
BO98 -0.1266363676 -0.1625691163 -0.1627073872 0.0000000000 >
-0.0022155376 0.0000000000
BO108 -0.1266363676 -0.1625691163 -0.1627073872 0.0000000000 >
0.0022155376 0.0000000000
BO118 2.8497613271 2.4878118645 2.7650258414 0.0000000000 >
0.0000000000 -0.0158397497
BO1211 -0.2398583553 -0.2780903226 -0.2662324655 0.0009413346 >
0.0052491407 0.0001171255
BO1311 -0.2398583553 -0.2780903226 -0.2662324655 -0.0009413346 >
-0.0052491407 0.0001171255
BO1411 1.1311435549 0.7156292041 1.3563330678 0.0000000000 >
0.0000000000 0.0673941469
BO1514 -0.2788324275 -0.2901017666 -0.2793771752 0.0038536657 >
0.0089178923 0.0126953403
BO1614 -0.2848095322 -0.2887141644 -0.2770565976 0.0000000000 >
0.0000000000 0.0060092927
BO1714 -0.2788324275 -0.2901017666 -0.2793771752 -0.0038536657 >
-0.0089178923 0.0126953403
STOP
OCTUPOLES
A01C1 0.0000000000 2.1123210455 -0.9591202180 0.6256862905 >
-0.4853124787 0.0000000000 -0.2009071983 0.0000000000 >
0.5764821951 0.0000000000
A02H2 0.0904711711 -0.1221358761 -0.0639482311 -0.0467478727 >
-0.0281981770 0.0364146926 -0.0300404493 0.0323765108 >
-0.0463615974 0.0044580330
A03H3 -0.0904711711 -0.1221358761 -0.0639482311 -0.0467478727 >
-0.0281981770 -0.0364146926 -0.0300404493 -0.0323765108 >
-0.0463615974 -0.0044580330
A04H4 0.0000000000 0.0096572093 0.0173239032 0.0064548115 >
0.0043069388 0.0000000000 0.0113517271 0.0000000000 >
0.0008144511 0.0000000000
A05C5 0.0000000000 0.9381667471 -1.3263572119 0.3179067626 >
-0.2770831474 0.0000000000 -0.5303546619 0.0000000000 >
0.3153569264 0.0000000000
A06H6 -0.0439733583 -0.0033304944 -0.0387815205 -0.0047293122 >
-0.0060532846 -0.0165077500 -0.0086286366 -0.0152656523 >
-0.0040082167 0.0017988143
A07H7 0.0439733583 -0.0033304944 -0.0387815205 -0.0047293122 >
-0.0060532846 0.0165077500 -0.0086286366 0.0152656523 >
-0.0040082167 -0.0017988143
A08C8 0.0000000000 0.0000000002 3.8174986311 0.0000000001 >
1.1060620779 0.0000000000 1.4130787154 0.0000000000 >
0.0000000001 0.0000000000
A09H9 0.0466550652 0.0000000001 0.1599162384 0.0000000000 >
0.0473595199 0.0186446502 0.0531444662 0.0164123449 >
0.0000000000 0.0000000000
A10H10 -0.0466550652 0.0000000001 0.1599162384 0.0000000000 >
0.0473595199 -0.0186446502 0.0531444662 -0.0164123449 >
0.0000000000 0.0000000000
A11C11 0.0000000000 -0.9381667444 -1.3263572153 -0.3179067617 >
-0.2770831485 0.0000000000 -0.5303546631 0.0000000000 >
-0.3153569255 0.0000000000
A12H12 -0.0439733582 0.0033304943 -0.0387815206 0.0047293122 >
-0.0060532846 -0.0165077500 -0.0086286366 -0.0152656523 >
0.0040082167 -0.0017988143
A13H13 0.0439733582 0.0033304943 -0.0387815206 0.0047293122 >
-0.0060532846 0.0165077500 -0.0086286366 0.0152656523 >
0.0040082167 0.0017988143
A14C14 0.0000000000 -2.1123210440 -0.9591202172 -0.6256862900 >
-0.4853124784 0.0000000000 -0.2009071980 0.0000000000 >
-0.5764821946 0.0000000000
A15H15 0.0904711712 0.1221358762 -0.0639482311 0.0467478728 >
-0.0281981770 0.0364146926 -0.0300404493 0.0323765109 >
0.0463615974 -0.0044580330
A16H16 0.0000000000 -0.0096572096 0.0173239031 -0.0064548116 >
0.0043069388 0.0000000000 0.0113517270 0.0000000000 >
-0.0008144512 0.0000000000
A17H17 -0.0904711712 0.1221358762 -0.0639482311 0.0467478728 >
-0.0281981770 -0.0364146926 -0.0300404493 -0.0323765109 >
0.0463615974 0.0044580330
BO21 0.9060599378 0.3265312081 -0.5560301083 0.0999095494 >
-0.1789730701 0.3026569003 -0.1979670697 0.3057627735 >
0.1082965047 -0.0003452678
BO31 -0.9060599378 0.3265312081 -0.5560301083 0.0999095494 >
-0.1789730701 -0.3026569003 -0.1979670697 -0.3057627735 >
0.1082965047 0.0003452678
BO41 0.0000000000 -0.6380515516 0.5375014393 -0.2116459643 >
0.1796858149 0.0000000000 0.1847620291 0.0000000000 >
-0.2126655459 0.0000000000
BO51 0.0000000000 1.2802332661 1.8180412861 0.2858708444 >
0.4947675221 0.0000000000 0.3419483384 0.0000000000 >
0.2387772935 0.0000000000
BO65 -0.7952212492 0.0337539404 0.3964515461 0.0068349645 >
0.1250965167 -0.2612314936 0.1328820704 -0.2722035735 >
0.0086241413 -0.0000223467
BO75 0.7952212492 0.0337539405 0.3964515461 0.0068349645 >
0.1250965167 0.2612314936 0.1328820704 0.2722035735 >
0.0086241413 0.0000223467
BO85 0.0000000000 1.6262770551 -0.3791785636 0.4911380463 >
-0.0784000243 0.0000000000 -0.1578628500 0.0000000000 >
0.4728759199 0.0000000000
BO98 -0.6564658401 -0.0000000001 -0.3526657724 0.0000000000 >
-0.1088093704 -0.2103043275 -0.1161985769 -0.2275751317 >
0.0000000000 0.0000000000
BO108 0.6564658401 -0.0000000001 -0.3526657724 0.0000000000 >
-0.1088093704 0.2103043275 -0.1161985769 0.2275751317 >
0.0000000000 0.0000000000
BO118 0.0000000000 -1.6262770573 -0.3791785593 -0.4911380470 >
-0.0784000230 0.0000000000 -0.1578628486 0.0000000000 >
-0.4728759204 0.0000000000
BO1211 -0.7952212491 -0.0337539403 0.3964515461 -0.0068349645 >
0.1250965167 -0.2612314935 0.1328820704 -0.2722035734 >
-0.0086241413 0.0000223467
BO1311 0.7952212491 -0.0337539403 0.3964515461 -0.0068349645 >
0.1250965167 0.2612314935 0.1328820704 0.2722035734 >
-0.0086241413 -0.0000223467
BO1411 0.0000000000 -1.2802332640 1.8180412846 -0.2858708439 >
0.4947675217 0.0000000000 0.3419483382 0.0000000000 >
-0.2387772928 0.0000000000
BO1514 0.9060599379 -0.3265312083 -0.5560301083 -0.0999095494 >
-0.1789730701 0.3026569003 -0.1979670698 0.3057627735 >
-0.1082965047 0.0003452678
BO1614 0.0000000000 0.6380515513 0.5375014391 0.2116459643 >
0.1796858149 0.0000000000 0.1847620291 0.0000000000 >
0.2126655458 0.0000000000
BO1714 -0.9060599379 -0.3265312083 -0.5560301083 -0.0999095494 >
-0.1789730701 -0.3026569003 -0.1979670698 -0.3057627735 >
-0.1082965047 -0.0003452678
STOP
POLARIZABLE POINTS
CT1 0.0000000079 1.2022454098 -0.1899559245
1.5617893030 6.6327651045 3.0642360670 0.0000000644 >
0.0000000136 -2.3315974748 0.0000000024 0.0000000208 >
-1.5601695135
CT2 1.1394399848 4.8215755354 1.4602251823
4.5589237443 3.1334018013 3.7019532848 0.2200611534 >
1.7088719020 0.6919562430 0.5240521871 1.7823275940 >
0.3951582304
CT3 -1.1394399812 -4.8215755429 1.4602251811
4.5589237875 3.1334018577 3.7019533532 0.2200611871 >
-1.7088719188 -0.6919563475 0.5240522337 -1.7823276463 >
-0.3951582935
CT4 1.1416058192 2.4002038557 -1.8251812246
4.2423717424 3.2374335476 3.9604740134 0.0436750728 >
-1.8102128218 -0.1124223129 0.1303145640 -1.9910506385 >
-0.0210572138
CT5 1.1416058226 -2.4002038524 -1.8251812268
4.2423717529 3.2374334986 3.9604739368 -0.0436750201 >
-1.8102128569 0.1124222872 -0.1303145412 -1.9910505938 >
0.0210572000
CT6 -1.1436440412 -0.0000000002 1.4496071328
4.1441087918 3.4041011388 3.7844247357 0.0000000783 >
-1.7635273744 0.0000000013 0.0000000035 -1.8918905553 >
-0.0000000057
CT7 0.0000000087 5.9467002159 -0.1640773666
2.2827901280 6.1953794379 3.4113244792 -0.0000000443 >
-0.0000000075 -1.7457849724 0.0000000281 -0.0000000532 >
-1.3998523634
CT8 -1.1394399931 4.8215755443 1.4602251799
4.5589238458 3.1334017612 3.7019532160 -0.2200612281 >
-1.7088719550 0.6919563063 -0.5240522251 -1.7823275488 >
0.3951582694
CT9 -0.0000000008 3.6036100433 -0.1665309637
1.7060938345 6.5240693198 3.3177623039 0.0000000352 >
0.0000000203 2.6468915167 -0.0000000007 0.0000000040 >
2.0459137882
CT10 0.0000000011 -5.9467002213 -0.1640773686
2.2827900946 6.1953793709 3.4113244491 -0.0000000628 >
-0.0000000422 1.7457849134 0.0000000001 -0.0000000085 >
1.3998523223
CT11 1.1394399862 -4.8215755359 1.4602251815
4.5589238796 3.1334018349 3.7019533341 -0.2200612299 >
1.7088720056 -0.6919563135 -0.5240522223 1.7823276510 >
-0.3951582543
CT12 1.1436440408 -0.0000000049 1.4496071316
4.1441088224 3.4041011507 3.7844247484 0.0000000545 >
1.7635273948 -0.0000000300 -0.0000000164 1.8918905604 >
-0.0000000332
CT13 -1.1416058194 -2.4002038563 -1.8251812221
4.2423717535 3.2374335090 3.9604739585 0.0436750753 >
1.8102127939 0.1124223453 0.1303145888 1.9910506103 >
0.0210572460
CT14 -0.0000000057 -3.6036100378 -0.1665309616
1.7060938071 6.5240692995 3.3177622601 -0.0000000004 >
0.0000000314 -2.6468914548 -0.0000000296 0.0000000408 >
-2.0459137554
CT15 -1.1416058239 2.4002038508 -1.8251812239
4.2423717574 3.2374334955 3.9604739572 -0.0436750027 >
1.8102128363 -0.1124222623 -0.1303145253 1.9910505855 >
-0.0210571815
CT16 -0.0000000060 -1.2022454034 -0.1899559263
1.5617893210 6.6327650804 3.0642360966 0.0000000477 >
-0.0000000070 2.3315975265 -0.0000000024 -0.0000000080 >
1.5601695276
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.002792I A.U.
1.5632907270 6.6336536382 3.0636176300 -0.0000000132 >
0.0000000231 -2.3308314164 0.0000000020 0.0000000208 >
-1.5598407279
CT 2 1.1394399848 4.8215755354 1.4602251823
4.5601929831 3.1333943257 3.7020456792 0.2213095346 >
1.7102784945 0.6921103317 0.5244271669 1.7823678344 >
0.3957038105
CT 3 -1.1394399812 -4.8215755429 1.4602251811
4.5601930235 3.1333943825 3.7020457476 0.2213095721 >
-1.7102785097 -0.6921104375 0.5244272146 -1.7823678866 >
-0.3957038737
CT 4 1.1416058192 2.4002038557 -1.8251812246
4.2410645294 3.2369669679 3.9608050965 0.0434632947 >
-1.8112793851 -0.1125226883 0.1303158088 -1.9909788318 >
-0.0208343050
CT 5 1.1416058226 -2.4002038524 -1.8251812268
4.2410644767 3.2369669182 3.9608050200 -0.0434632810 >
-1.8112793402 0.1125226634 -0.1303157878 -1.9909787871 >
0.0208342912
CT 6 -1.1436440412 -0.0000000002 1.4496071328
4.1409333401 3.4034282983 3.7839264546 0.0000000392 >
-1.7625803448 0.0000000015 0.0000000026 -1.8903983956 >
-0.0000000057
CT 7 0.0000000087 5.9467002159 -0.1640773666
2.2809471745 6.1948722705 3.4097136602 0.0000000230 >
-0.0000000380 -1.7444111152 0.0000000278 -0.0000000532 >
-1.3986449008
CT 8 -1.1394399931 4.8215755443 1.4602251799
4.5601929756 3.1333942856 3.7020456103 -0.2213095776 >
-1.7102784539 0.6921103950 -0.5244272053 -1.7823677891 >
0.3957038496
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.7080745692 6.5240208286 3.3195585917 0.0000000042 >
-0.0000000021 2.6458270666 -0.0000000010 0.0000000040 >
2.0481097466
CT 10 0.0000000011 -5.9467002213 -0.1640773686
2.2809471411 6.1948722050 3.4097136302 0.0000000059 >
-0.0000000130 1.7444110567 -0.0000000001 -0.0000000086 >
1.3986448599
CT 11 1.1394399862 -4.8215755359 1.4602251815
4.5601930117 3.1333943596 3.7020457285 -0.2213095759 >
1.7102785060 -0.6921104034 -0.5244272037 1.7823678913 >
-0.3957038344
CT 12 1.1436440408 -0.0000000049 1.4496071316
4.1409333576 3.4034283102 3.7839264672 0.0000000150 >
1.7625803515 -0.0000000298 -0.0000000162 1.8903984007 >
-0.0000000333
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
4.2410645467 3.2369669286 3.9608050416 0.0434633040 >
1.8112793638 0.1125227214 0.1303158347 1.9909788035 >
0.0208343372
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.7080745419 6.5240208078 3.3195585479 -0.0000000157 >
0.0000000496 -2.6458270049 -0.0000000300 0.0000000408 >
-2.0481097136
CT 15 -1.1416058239 2.4002038508 -1.8251812239
4.2410644872 3.2369669159 3.9608050404 -0.0434632708 >
1.8112793264 -0.1125226377 -0.1303157709 1.9909787788 >
-0.0208342727
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.5632907448 6.6336536114 3.0636176594 -0.0000000186 >
-0.0000000138 2.3308314665 -0.0000000029 -0.0000000080 >
1.5598407418
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.015107I A.U.
1.5628122337 6.6304130804 3.0623677216 -0.0000000136 >
0.0000000232 -2.3295951900 0.0000000020 0.0000000208 >
-1.5591365612
CT 2 1.1394399848 4.8215755354 1.4602251823
4.5582410791 3.1322938413 3.7006038971 0.2211431007 >
1.7092345025 0.6916535317 0.5240821266 1.7813123060 >
0.3954452959
CT 3 -1.1394399812 -4.8215755429 1.4602251811
4.5582411195 3.1322938981 3.7006039655 0.2211431382 >
-1.7092345176 -0.6916536374 0.5240821743 -1.7813123582 >
-0.3954453591
CT 4 1.1416058192 2.4002038557 -1.8251812246
4.2393106410 3.2357536693 3.9590660627 0.0434642670 >
-1.8100453272 -0.1124680290 0.1302425796 -1.9897104036 >
-0.0208543797
CT 5 1.1416058226 -2.4002038524 -1.8251812268
4.2393105879 3.2357536196 3.9590659862 -0.0434642534 >
-1.8100452820 0.1124680042 -0.1302425587 -1.9897103589 >
0.0208543660
CT 6 -1.1436440412 -0.0000000002 1.4496071328
4.1392307200 3.4021115489 3.7822916967 0.0000000389 >
-1.7613770744 0.0000000015 0.0000000026 -1.8891927794 >
-0.0000000057
CT 7 0.0000000087 5.9467002159 -0.1640773666
2.2803478985 6.1917408103 3.4084672749 0.0000000232 >
-0.0000000380 -1.7433302671 0.0000000278 -0.0000000532 >
-1.3977770942
CT 8 -1.1394399931 4.8215755443 1.4602251799
4.5582410714 3.1322938012 3.7006038283 -0.2211431434 >
-1.7092344616 0.6916535949 -0.5240821650 -1.7813122607 >
0.3954453350
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.7075148144 6.5206956421 3.3181232597 0.0000000043 >
-0.0000000020 2.6442862035 -0.0000000010 0.0000000040 >
2.0470469521
CT 10 0.0000000011 -5.9467002213 -0.1640773686
2.2803478650 6.1917407449 3.4084672448 0.0000000061 >
-0.0000000130 1.7433302086 -0.0000000001 -0.0000000086 >
1.3977770533
CT 11 1.1394399862 -4.8215755359 1.4602251815
4.5582411075 3.1322938752 3.7006039463 -0.2211431418 >
1.7092345136 -0.6916536033 -0.5240821633 1.7813123628 >
-0.3954453199
CT 12 1.1436440408 -0.0000000049 1.4496071316
4.1392307374 3.4021115608 3.7822917094 0.0000000147 >
1.7613770812 -0.0000000298 -0.0000000162 1.8891927845 >
-0.0000000332
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
4.2393106584 3.2357536300 3.9590660078 0.0434642763 >
1.8100453060 0.1124680621 0.1302426055 1.9897103753 >
0.0208544120
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.7075147871 6.5206956212 3.3181232158 -0.0000000156 >
0.0000000495 -2.6442861418 -0.0000000299 0.0000000408 >
-2.0470469191
CT 15 -1.1416058239 2.4002038508 -1.8251812239
4.2393105985 3.2357536173 3.9590660066 -0.0434642432 >
1.8100452681 -0.1124679785 -0.1302425417 1.9897103506 >
-0.0208543475
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.5628122514 6.6304130536 3.0623677510 -0.0000000190 >
-0.0000000139 2.3295952401 -0.0000000029 -0.0000000080 >
1.5591365750
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.039002I A.U.
1.5600187094 6.6114794145 3.0550682908 -0.0000000135 >
0.0000000231 -2.3223718145 0.0000000019 0.0000000207 >
-1.5550221897
CT 2 1.1394399848 4.8215755354 1.4602251823
4.5468369713 3.1258579807 3.6921775263 0.2201725686 >
1.7031403704 0.6889848492 0.5220660394 1.7751492149 >
0.3939363654
CT 3 -1.1394399812 -4.8215755429 1.4602251811
4.5468370116 3.1258580373 3.6921775945 0.2201726060 >
-1.7031403856 -0.6889849545 0.5220660870 -1.7751492668 >
-0.3939364284
CT 4 1.1416058192 2.4002038557 -1.8251812246
4.2290639844 3.2286603398 3.9489091834 0.0434688403 >
-1.8028470270 -0.1121477690 0.1298142244 -1.9823071238 >
-0.0209705231
CT 5 1.1416058226 -2.4002038524 -1.8251812268
4.2290639316 3.2286602903 3.9489091072 -0.0434688268 >
-1.8028469820 0.1121477443 -0.1298142035 -1.9823070794 >
0.0209705095
CT 6 -1.1436440412 -0.0000000002 1.4496071328
4.1292848010 3.3944143972 3.7727448484 0.0000000387 >
-1.7543591954 0.0000000015 0.0000000026 -1.8821572819 >
-0.0000000056
CT 7 0.0000000087 5.9467002159 -0.1640773666
2.2768408897 6.1734499331 3.4011818218 0.0000000231 >
-0.0000000379 -1.7370203809 0.0000000277 -0.0000000530 >
-1.3927122569
CT 8 -1.1394399931 4.8215755443 1.4602251799
4.5468369637 3.1258579406 3.6921774577 -0.2201726112 >
-1.7031403297 0.6889849122 -0.5220660777 -1.7751491698 >
0.3939364044
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.7042460923 6.5012735540 3.3097412232 0.0000000042 >
-0.0000000020 2.6352879828 -0.0000000010 0.0000000040 >
2.0408391747
CT 10 0.0000000011 -5.9467002213 -0.1640773686
2.2768408564 6.1734498679 3.4011817918 0.0000000060 >
-0.0000000129 1.7370203226 -0.0000000001 -0.0000000085 >
1.3927122161
CT 11 1.1394399862 -4.8215755359 1.4602251815
4.5468369996 3.1258580144 3.6921775753 -0.2201726095 >
1.7031403816 -0.6889849206 -0.5220660761 1.7751492715 >
-0.3939363893
CT 12 1.1436440408 -0.0000000049 1.4496071316
4.1292848185 3.3944144091 3.7727448610 0.0000000146 >
1.7543592021 -0.0000000297 -0.0000000162 1.8821572870 >
-0.0000000331
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
4.2290640018 3.2286603006 3.9489091288 0.0434688497 >
1.8028470058 0.1121478020 0.1298142501 1.9823070957 >
0.0209705553
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.7042460651 6.5012735332 3.3097411796 -0.0000000155 >
0.0000000493 -2.6352879214 -0.0000000298 0.0000000406 >
-2.0408391418
CT 15 -1.1416058239 2.4002038508 -1.8251812239
4.2290639421 3.2286602880 3.9489091275 -0.0434688166 >
1.8028469682 -0.1121477186 -0.1298141866 1.9823070710 >
-0.0209704910
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.5600187270 6.6114793878 3.0550683202 -0.0000000189 >
-0.0000000138 2.3223718644 -0.0000000029 -0.0000000080 >
1.5550222035
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.077996I A.U.
1.5503369664 6.5456720665 3.0297414114 -0.0000000132 >
0.0000000227 -2.2972601051 0.0000000019 0.0000000204 >
-1.5407197611
CT 2 1.1394399848 4.8215755354 1.4602251823
4.5072030594 3.1034086346 3.6628569953 0.2168246192 >
1.6820329082 0.6797130924 0.5150574309 1.7537816691 >
0.3887112239
CT 3 -1.1394399812 -4.8215755429 1.4602251811
4.5072030993 3.1034086907 3.6628570626 0.2168246564 >
-1.6820329233 -0.6797131966 0.5150574779 -1.7537817202 >
-0.3887112864
CT 4 1.1416058192 2.4002038557 -1.8251812246
4.1934589087 3.2039477156 3.9136558239 0.0434701810 >
-1.7779850592 -0.1110227753 0.1283186987 -1.9566778537 >
-0.0213591773
CT 5 1.1416058226 -2.4002038524 -1.8251812268
4.1934588566 3.2039476666 3.9136557485 -0.0434701678 >
-1.7779850151 0.1110227510 -0.1283186783 -1.9566778099 >
0.0213591640
CT 6 -1.1436440412 -0.0000000002 1.4496071328
4.0947406298 3.3676108179 3.7396215489 0.0000000380 >
-1.7301311047 0.0000000015 0.0000000026 -1.8578161131 >
-0.0000000055
CT 7 0.0000000087 5.9467002159 -0.1640773666
2.2645763321 6.1099465239 3.3758170074 0.0000000229 >
-0.0000000377 -1.7151575205 0.0000000275 -0.0000000525 >
-1.3751808069
CT 8 -1.1394399931 4.8215755443 1.4602251799
4.5072030517 3.1034085947 3.6628569272 -0.2168246613 >
-1.6820328677 0.6797131546 -0.5150574686 -1.7537816244 >
0.3887112626
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.6929077442 6.4338471818 3.2806624282 0.0000000041 >
-0.0000000020 2.6040732587 -0.0000000010 0.0000000039 >
2.0192870495
CT 10 0.0000000011 -5.9467002213 -0.1640773686
2.2645762990 6.1099464596 3.3758169773 0.0000000059 >
-0.0000000128 1.7151574631 -0.0000000001 -0.0000000084 >
1.3751807664
CT 11 1.1394399862 -4.8215755359 1.4602251815
4.5072030873 3.1034086680 3.6628570436 -0.2168246596 >
1.6820329192 -0.6797131629 -0.5150574670 1.7537817246 >
-0.3887112478
CT 12 1.1436440408 -0.0000000049 1.4496071316
4.0947406471 3.3676108298 3.7396215615 0.0000000141 >
1.7301311114 -0.0000000295 -0.0000000161 1.8578161182 >
-0.0000000328
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
4.1934589260 3.2039476767 3.9136557700 0.0434701904 >
1.7779850383 0.1110228080 0.1283187242 1.9566778260 >
0.0213592094
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.6929077173 6.4338471613 3.2806623851 -0.0000000154 >
0.0000000487 -2.6040731981 -0.0000000295 0.0000000401 >
-2.0192870170
CT 15 -1.1416058239 2.4002038508 -1.8251812239
4.1934588671 3.2039476644 3.9136557686 -0.0434701577 >
1.7779850015 -0.1110227256 -0.1283186615 1.9566778016 >
-0.0213591455
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.5503369839 6.5456720400 3.0297414408 -0.0000000185 >
-0.0000000137 2.2972601543 -0.0000000029 -0.0000000079 >
1.5407197749
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.138651I A.U.
1.5238621341 6.3643870717 2.9602910114 -0.0000000125 >
0.0000000218 -2.2280461260 0.0000000017 0.0000000196 >
-1.5012954004
CT 2 1.1394399848 4.8215755354 1.4602251823
4.3980289806 3.0409206918 3.5818084299 0.2077982977 >
1.6244657915 0.6542089292 0.4957464034 1.6953385743 >
0.3744682000
CT 3 -1.1394399812 -4.8215755429 1.4602251811
4.3980290194 3.0409207467 3.5818084951 0.2077983339 >
-1.6244658067 -0.6542090301 0.4957464491 -1.6953386234 >
-0.3744682611
CT 4 1.1416058192 2.4002038557 -1.8251812246
4.0954216127 3.1353991478 3.8168986895 0.0433611115 >
-1.7107168566 -0.1078325966 0.1241479907 -1.8868730443 >
-0.0223117003
CT 5 1.1416058226 -2.4002038524 -1.8251812268
4.0954215626 3.1353991001 3.8168986166 -0.0433610992 >
-1.7107168147 0.1078325735 -0.1241479716 -1.8868730023 >
0.0223116878
CT 6 -1.1436440412 -0.0000000002 1.4496071328
3.9997413770 3.2933616862 3.6488044470 0.0000000361 >
-1.6646575959 0.0000000014 0.0000000024 -1.7916305652 >
-0.0000000052
CT 7 0.0000000087 5.9467002159 -0.1640773666
2.2301832425 5.9355529712 3.3055899184 0.0000000224 >
-0.0000000370 -1.6554654659 0.0000000267 -0.0000000511 >
-1.3274557247
CT 8 -1.1394399931 4.8215755443 1.4602251799
4.3980289728 3.0409206526 3.5818083634 -0.2077983382 >
-1.6244657519 0.6542089893 -0.4957464399 -1.6953385308 >
0.3744682379
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.6618339863 6.2487162520 3.2009669019 0.0000000038 >
-0.0000000019 2.5185612602 -0.0000000009 0.0000000039 >
1.9601037645
CT 10 0.0000000011 -5.9467002213 -0.1640773686
2.2301832102 5.9355529093 3.3055898883 0.0000000054 >
-0.0000000122 1.6554654110 -0.0000000001 -0.0000000080 >
1.3274556849
CT 11 1.1394399862 -4.8215755359 1.4602251815
4.3980290073 3.0409207242 3.5818084763 -0.2077983364 >
1.6244658023 -0.6542089973 -0.4957464382 1.6953386270 >
-0.3744682238
CT 12 1.1436440408 -0.0000000049 1.4496071316
3.9997413938 3.2933616978 3.6488044592 0.0000000129 >
1.6646576023 -0.0000000288 -0.0000000158 1.7916305701 >
-0.0000000319
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
4.0954216300 3.1353991099 3.8168986376 0.0433611208 >
1.7107168364 0.1078326285 0.1241480154 1.8868730178 >
0.0223117318
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.6618339602 6.2487162321 3.2009668602 -0.0000000150 >
0.0000000470 -2.5185612018 -0.0000000284 0.0000000388 >
-1.9601037330
CT 15 -1.1416058239 2.4002038508 -1.8251812239
4.0954215731 3.1353990983 3.8168986359 -0.0433610891 >
1.7107168017 -0.1078325485 -0.1241479550 1.8868729942 >
-0.0223116694
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.5238621512 6.3643870457 2.9602910406 -0.0000000176 >
-0.0000000132 2.2280461734 -0.0000000030 -0.0000000077 >
1.5012954143
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.233223I A.U.
1.4614111039 5.9313848826 2.7958547503 -0.0000000108 >
0.0000000198 -2.0626249825 0.0000000014 0.0000000178 >
-1.4068924285
CT 2 1.1394399848 4.8215755354 1.4602251823
4.1370655421 2.8878341206 3.3864131666 0.1873122388 >
1.4902137610 0.5936258436 0.4497016496 1.5581131167 >
0.3412781206
CT 3 -1.1394399812 -4.8215755429 1.4602251811
4.1370655786 2.8878341724 3.3864132268 0.1873122728 >
-1.4902137761 -0.5936259368 0.4497016922 -1.5581131611 >
-0.3412781781
CT 4 1.1416058192 2.4002038557 -1.8251812246
3.8611590530 2.9688460925 3.5874376530 0.0424902201 >
-1.5567286650 -0.0997355341 0.1139277709 -1.7245685127 >
-0.0239241883
CT 5 1.1416058226 -2.4002038524 -1.8251812268
3.8611590074 2.9688460481 3.5874375857 -0.0424902097 >
-1.5567286279 0.0997355138 -0.1139277546 -1.7245684748 >
0.0239241777
CT 6 -1.1436440412 -0.0000000002 1.4496071328
3.7732820482 3.1135093154 3.4338684734 0.0000000318 >
-1.5151611374 0.0000000011 0.0000000022 -1.6382817641 >
-0.0000000045
CT 7 0.0000000087 5.9467002159 -0.1640773666
2.1443824561 5.5220103429 3.1356224467 0.0000000211 >
-0.0000000354 -1.5158931979 0.0000000250 -0.0000000477 >
-1.2166916081
CT 8 -1.1394399931 4.8215755443 1.4602251799
4.1370655343 2.8878340832 3.3864131038 -0.1873122757 >
-1.4902137235 0.5936258988 -0.4497016832 -1.5581130760 >
0.3412781565
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.5882504167 5.8099226976 3.0126371237 0.0000000031 >
-0.0000000017 2.3170661481 -0.0000000007 0.0000000036 >
1.8197743828
CT 10 0.0000000011 -5.9467002213 -0.1640773686
2.1443824256 5.5220102865 3.1356224168 0.0000000044 >
-0.0000000111 1.5158931484 -0.0000000001 -0.0000000073 >
1.2166915703
CT 11 1.1394399862 -4.8215755359 1.4602251815
4.1370655662 2.8878341508 3.3864132086 -0.1873122738 >
1.4902137712 -0.5936259059 -0.4497016813 1.5581131631 >
-0.3412781439
CT 12 1.1436440408 -0.0000000049 1.4496071316
3.7732820640 3.1135093263 3.4338684849 0.0000000101 >
1.5151611434 -0.0000000272 -0.0000000150 1.6382817687 >
-0.0000000297
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
3.8611590700 2.9688460570 3.5874376056 0.0424902293 >
1.5567286464 0.0997355642 0.1139277939 1.7245684889 >
0.0239242185
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.5882503924 5.8099226791 3.0126370852 -0.0000000141 >
0.0000000430 -2.3170660949 -0.0000000261 0.0000000357 >
-1.8197743538
CT 15 -1.1416058239 2.4002038508 -1.8251812239
3.8611590178 2.9688460470 3.5874376033 -0.0424901999 >
1.5567286162 -0.0997354900 -0.1139277388 1.7245684673 >
-0.0239241594
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.4614111201 5.9313848579 2.7958547790 -0.0000000155 >
-0.0000000120 2.0626250257 -0.0000000032 -0.0000000071 >
1.4068924424
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.385897I A.U.
1.3323289964 5.0370908527 2.4584408270 -0.0000000078 >
0.0000000159 -1.7215517673 0.0000000006 0.0000000143 >
-1.2100356785
CT 2 1.1394399848 4.8215755354 1.4602251823
3.5945712329 2.5542326071 2.9729618258 0.1490002094 >
1.2257324196 0.4710393878 0.3559456957 1.2842105517 >
0.2758946704
CT 3 -1.1394399812 -4.8215755429 1.4602251811
3.5945712644 2.5542326522 2.9729618761 0.1490002390 >
-1.2257324342 -0.4710394654 0.3559457320 -1.2842105872 >
-0.2758947205
CT 4 1.1416058192 2.4002038557 -1.8251812246
3.3732938286 2.6116516599 3.1164135050 0.0384831104 >
-1.2636856609 -0.0814678155 0.0920690664 -1.4065085732 >
-0.0246657374
CT 5 1.1416058226 -2.4002038524 -1.8251812268
3.3732937914 2.6116516219 3.1164134486 -0.0384831034 >
-1.2636856322 0.0814678003 -0.0920690550 -1.4065085427 >
0.0246657299
CT 6 -1.1436440412 -0.0000000002 1.4496071328
3.3028898682 2.7299464120 2.9935757309 0.0000000238 >
-1.2316814929 0.0000000007 0.0000000018 -1.3392476168 >
-0.0000000033
CT 7 0.0000000087 5.9467002159 -0.1640773666
1.9499847692 4.6791703738 2.7729492308 0.0000000185 >
-0.0000000315 -1.2397282924 0.0000000217 -0.0000000406 >
-1.0008325134
CT 8 -1.1394399931 4.8215755443 1.4602251799
3.5945712251 2.5542325741 2.9729617705 -0.1490002397 >
-1.2257323867 0.4710394335 -0.3559457239 -1.2842105168 >
0.2758947022
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.4359673739 4.9164945807 2.6286756199 0.0000000021 >
-0.0000000013 1.9124693477 -0.0000000002 0.0000000031 >
1.5337055911
CT 10 0.0000000011 -5.9467002213 -0.1640773686
1.9499847427 4.6791703281 2.7729492021 0.0000000026 >
-0.0000000088 1.2397282531 -0.0000000002 -0.0000000058 >
1.0008324804
CT 11 1.1394399862 -4.8215755359 1.4602251815
3.5945712520 2.5542326328 2.9729618593 -0.1490002374 >
1.2257324287 -0.4710394388 -0.3559457214 1.2842105865 >
-0.2758946923
CT 12 1.1436440408 -0.0000000049 1.4496071316
3.3028898820 2.7299464216 2.9935757408 0.0000000052 >
1.2316814980 -0.0000000236 -0.0000000133 1.3392476209 >
-0.0000000253
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
3.3732938443 2.6116516294 3.1164134661 0.0384831192 >
1.2636856451 0.0814678416 0.0920690857 1.4065085541 >
0.0246657643
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.4359673532 4.9164945654 2.6286755876 -0.0000000124 >
0.0000000353 -1.9124693044 -0.0000000216 0.0000000297 >
-1.5337055667
CT 15 -1.1416058239 2.4002038508 -1.8251812239
3.3732938015 2.6116516222 3.1164134627 -0.0384830942 >
1.2636856233 -0.0814677793 -0.0920690411 1.4065085365 >
-0.0246657126
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.3323290105 5.0370908311 2.4584408538 -0.0000000116 >
-0.0000000097 1.7215518024 -0.0000000034 -0.0000000060 >
1.2100356920
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 0.649114I A.U.
1.0986716192 3.5578174202 1.8838734577 -0.0000000042 >
0.0000000102 -1.1645497066 -0.0000000006 0.0000000094 >
-0.8748946327
CT 2 1.1394399848 4.8215755354 1.4602251823
2.6704759566 1.9460900535 2.2473172592 0.0942808112 >
0.8189054684 0.2816218443 0.2104139720 0.8557099926 >
0.1754412613
CT 3 -1.1394399812 -4.8215755429 1.4602251811
2.6704759798 1.9460900866 2.2473172946 0.0942808337 >
-0.8189054811 -0.2816218972 0.2104139983 -0.8557100155 >
-0.1754412984
CT 4 1.1416058192 2.4002038557 -1.8251812246
2.5344585870 1.9752146064 2.3229424085 0.0275532544 >
-0.8330935903 -0.0496268624 0.0558063525 -0.9217037149 >
-0.0200980077
CT 5 1.1416058226 -2.4002038524 -1.8251812268
2.5344585616 1.9752145789 2.3229423689 -0.0275532513 >
-0.8330935721 0.0496268540 -0.0558063469 -0.9217036949 >
0.0200980038
CT 6 -1.1436440412 -0.0000000002 1.4496071328
2.4929651162 2.0520189554 2.2496728135 0.0000000129 >
-0.8156188258 0.0000000001 0.0000000012 -0.8842077478 >
-0.0000000018
CT 7 0.0000000087 5.9467002159 -0.1640773666
1.5679213272 3.3077927458 2.1255196571 0.0000000145 >
-0.0000000242 -0.8149501340 0.0000000166 -0.0000000290 >
-0.6745432786
CT 8 -1.1394399931 4.8215755443 1.4602251799
2.6704759496 1.9460900293 2.2473172172 -0.0942808324 >
-0.8189054436 0.2816218757 -0.2104139923 -0.8557099672 >
0.1754412856
CT 9 -0.0000000008 3.6036100433 -0.1665309637
1.1648167290 3.4653849626 1.9857613787 0.0000000011 >
-0.0000000005 1.2752687185 0.0000000003 0.0000000021 >
1.0675150830
CT 10 0.0000000011 -5.9467002213 -0.1640773686
1.5679213076 3.3077927156 2.1255196329 0.0000000004 >
-0.0000000056 0.8149501089 -0.0000000006 -0.0000000039 >
0.6745432550
CT 11 1.1394399862 -4.8215755359 1.4602251815
2.6704759687 1.9460900722 2.2473172806 -0.0942808293 >
0.8189054755 -0.2816218781 -0.2104139890 0.8557100123 >
-0.1754412792
CT 12 1.1436440408 -0.0000000049 1.4496071316
2.4929651264 2.0520189626 2.2496728208 -0.0000000006 >
0.8156188293 -0.0000000173 -0.0000000103 0.8842077510 >
-0.0000000182
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
2.5344585993 1.9752145844 2.3229423819 0.0275532620 >
0.8330935785 0.0496268815 0.0558063659 0.9217037020 >
0.0200980279
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
1.1648167142 3.4653849527 1.9857613552 -0.0000000099 >
0.0000000239 -1.2752686899 -0.0000000151 0.0000000207 >
-1.0675150653
CT 15 -1.1416058239 2.4002038508 -1.8251812239
2.5344585705 1.9752145807 2.3229423778 -0.0275532437 >
0.8330935673 -0.0496268382 -0.0558063365 0.9217036909 >
-0.0200979897
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
1.0986716299 3.5578174046 1.8838734791 -0.0000000065 >
-0.0000000062 1.1645497299 -0.0000000030 -0.0000000042 >
0.8748946444
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 1.153904I A.U.
0.7366230248 1.8394762274 1.1273396973 -0.0000000018 >
0.0000000048 -0.5462652963 -0.0000000011 0.0000000046 >
-0.4622267639
CT 2 1.1394399848 4.8215755354 1.4602251823
1.5049856270 1.1268955417 1.2956658255 0.0402878909 >
0.3859399891 0.0995076255 0.0718615052 0.3969250725 >
0.0717535529
CT 3 -1.1394399812 -4.8215755429 1.4602251811
1.5049856400 1.1268955594 1.2956658443 0.0402879042 >
-0.3859399973 -0.0995076513 0.0718615197 -0.3969250832 >
-0.0717535734
CT 4 1.1416058192 2.4002038557 -1.8251812246
1.4532123977 1.1358446809 1.3211360424 0.0120298122 >
-0.3905486200 -0.0168567690 0.0190471598 -0.4172973223 >
-0.0096980479
CT 5 1.1416058226 -2.4002038524 -1.8251812268
1.4532123838 1.1358446661 1.3211360216 -0.0120298110 >
-0.3905486109 0.0168567659 -0.0190471579 -0.4172973123 >
0.0096980462
CT 6 -1.1436440412 -0.0000000002 1.4496071328
1.4393949789 1.1678221656 1.2961917980 0.0000000041 >
-0.3854031951 -0.0000000001 0.0000000005 -0.4062979932 >
-0.0000000006
CT 7 0.0000000087 5.9467002159 -0.1640773666
0.9840852858 1.7262667034 1.2505171811 0.0000000091 >
-0.0000000139 -0.3725960750 0.0000000100 -0.0000000153 >
-0.3296987236
CT 8 -1.1394399931 4.8215755443 1.4602251799
1.5049856227 1.1268955291 1.2956658011 -0.0402879027 >
-0.3859399751 0.0995076417 -0.0718615167 -0.3969250584 >
0.0717535669
CT 9 -0.0000000008 3.6036100433 -0.1665309637
0.7632617765 1.7993657454 1.1645728097 0.0000000004 >
0.0000000001 0.5907110531 0.0000000004 0.0000000010 >
0.5315399708
CT 10 0.0000000011 -5.9467002213 -0.1640773686
0.9840852749 1.7262666892 1.2505171658 -0.0000000007 >
-0.0000000025 0.3725960632 -0.0000000007 -0.0000000020 >
0.3296987116
CT 11 1.1394399862 -4.8215755359 1.4602251815
1.5049856328 1.1268955519 1.2956658353 -0.0402878995 >
0.3859399931 -0.0995076415 -0.0718615135 0.3969250798 >
-0.0717535636
CT 12 1.1436440408 -0.0000000049 1.4496071316
1.4393949846 1.1678221695 1.2961918020 -0.0000000033 >
0.3854031970 -0.0000000093 -0.0000000061 0.4062979951 >
-0.0000000099
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
1.4532124046 1.1358446693 1.3211360287 0.0120298169 >
0.3905486132 0.0168567792 0.0190471664 0.4172973153 >
0.0096980586
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
0.7632617687 1.7993657417 1.1645727961 -0.0000000066 >
0.0000000119 -0.5907110395 -0.0000000082 0.0000000108 >
-0.5315399608
CT 15 -1.1416058239 2.4002038508 -1.8251812239
1.4532123901 1.1358446681 1.3211360254 -0.0120298064 >
0.3905486094 -0.0168567573 -0.0190471523 0.4172973109 >
-0.0096980379
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
0.7366230308 1.8394762193 1.1273397098 -0.0000000026 >
-0.0000000028 0.5462653077 -0.0000000019 -0.0000000022 >
0.4622267717
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 2.307592I A.U.
0.3276183059 0.6075188151 0.4424319147 -0.0000000007 >
0.0000000015 -0.1515327437 -0.0000000007 0.0000000015 >
-0.1479476284
CT 2 1.1394399848 4.8215755354 1.4602251823
0.5451934132 0.4211085062 0.4806418420 0.0090466754 >
0.1086827039 0.0153186653 0.0101746030 0.1087981154 >
0.0143678096
CT 3 -1.1394399812 -4.8215755429 1.4602251811
0.5451934178 0.4211085120 0.4806418484 0.0090466805 >
-0.1086827070 -0.0153186732 0.0101746081 -0.1087981187 >
-0.0143678169
CT 4 1.1416058192 2.4002038557 -1.8251812246
0.5356637963 0.4220774546 0.4850579596 0.0023398253 >
-0.1099358542 -0.0022374556 0.0023739865 -0.1107192744 >
-0.0022012249
CT 5 1.1416058226 -2.4002038524 -1.8251812268
0.5356637911 0.4220774497 0.4850579526 -0.0023398246 >
-0.1099358509 0.0022374548 -0.0023739858 -0.1107192710 >
0.0022012242
CT 6 -1.1436440412 -0.0000000002 1.4496071328
0.5339012076 0.4283570511 0.4816151623 0.0000000006 >
-0.1094314839 0.0000000000 0.0000000001 -0.1095456232 >
-0.0000000001
CT 7 0.0000000087 5.9467002159 -0.1640773666
0.3973151350 0.5779616690 0.4731695355 0.0000000038 >
-0.0000000050 -0.1022899693 0.0000000039 -0.0000000052 >
-0.0996817026
CT 8 -1.1394399931 4.8215755443 1.4602251799
0.5451934118 0.4211085022 0.4806418330 -0.0090466798 >
-0.1086826989 0.0153186708 -0.0101746073 -0.1087981103 >
0.0143678148
CT 9 -0.0000000008 3.6036100433 -0.1665309637
0.3327112532 0.6007174623 0.4484061152 0.0000000002 >
0.0000000002 0.1619297267 0.0000000002 0.0000000003 >
0.1587450163
CT 10 0.0000000011 -5.9467002213 -0.1640773686
0.3973151313 0.5779616648 0.4731695296 -0.0000000004 >
-0.0000000007 0.1022899656 -0.0000000004 -0.0000000007 >
0.0996816987
CT 11 1.1394399862 -4.8215755359 1.4602251815
0.5451934150 0.4211085097 0.4806418448 -0.0090466781 >
0.1086827052 -0.0153186700 -0.0101746057 0.1087981171 >
-0.0143678136
CT 12 1.1436440408 -0.0000000049 1.4496071316
0.5339012096 0.4283570524 0.4816151637 -0.0000000021 >
0.1094314846 -0.0000000032 -0.0000000023 0.1095456238 >
-0.0000000034
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
0.5356637988 0.4220774509 0.4850579550 0.0023398270 >
0.1099358517 0.0022374590 0.0023739885 0.1107192718 >
0.0022012283
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
0.3327112505 0.6007174619 0.4484061099 -0.0000000029 >
0.0000000039 -0.1619297227 -0.0000000030 0.0000000037 >
-0.1587450127
CT 15 -1.1416058239 2.4002038508 -1.8251812239
0.5356637938 0.4220774506 0.4850579536 -0.0023398230 >
0.1099358507 -0.0022374519 -0.0023739840 0.1107192708 >
-0.0022012214
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
0.3276183081 0.6075188125 0.4424319192 -0.0000000008 >
-0.0000000009 0.1515327474 -0.0000000007 -0.0000000008 >
0.1479476316
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W= 5.957643I A.U.
0.0684181310 0.1034319711 0.0845464076 -0.0000000001 >
0.0000000003 -0.0211813617 -0.0000000001 0.0000000002 >
-0.0227294379
CT 2 1.1394399848 4.8215755354 1.4602251823
0.0973580722 0.0777619398 0.0874829675 0.0008768365 >
0.0151778127 0.0008029834 0.0003951798 0.0148787563 >
0.0011908525
CT 3 -1.1394399812 -4.8215755429 1.4602251811
0.0973580730 0.0777619407 0.0874829685 0.0008768374 >
-0.0151778133 -0.0008029847 0.0003951807 -0.0148787568 >
-0.0011908538
CT 4 1.1416058192 2.4002038557 -1.8251812246
0.0966174845 0.0777188920 0.0878421649 0.0001717898 >
-0.0153063767 -0.0000803898 0.0000166552 -0.0147105778 >
-0.0002225809
CT 5 1.1416058226 -2.4002038524 -1.8251812268
0.0966174836 0.0777188912 0.0878421638 -0.0001717896 >
-0.0153063762 0.0000803897 -0.0000166550 -0.0147105772 >
0.0002225808
CT 6 -1.1436440412 -0.0000000002 1.4496071328
0.0966062040 0.0781624422 0.0877059775 0.0000000000 >
-0.0153343214 0.0000000000 0.0000000000 -0.0146681122 >
0.0000000000
CT 7 0.0000000087 5.9467002159 -0.1640773666
0.0764303450 0.0987251867 0.0871601451 0.0000000007 >
-0.0000000009 -0.0142465228 0.0000000007 -0.0000000009 >
-0.0148551204
CT 8 -1.1394399931 4.8215755443 1.4602251799
0.0973580720 0.0777619391 0.0874829659 -0.0008768373 >
-0.0151778118 0.0008029844 -0.0003951806 -0.0148787554 >
0.0011908535
CT 9 -0.0000000008 3.6036100433 -0.1665309637
0.0688146639 0.1032181814 0.0848762877 0.0000000000 >
0.0000000000 0.0223368361 0.0000000000 0.0000000000 >
0.0232182335
CT 10 0.0000000011 -5.9467002213 -0.1640773686
0.0764303444 0.0987251861 0.0871601441 -0.0000000001 >
-0.0000000001 0.0142465222 -0.0000000001 -0.0000000001 >
0.0148551198
CT 11 1.1394399862 -4.8215755359 1.4602251815
0.0973580725 0.0777619403 0.0874829679 -0.0008768369 >
0.0151778129 -0.0008029842 -0.0003951802 0.0148787565 >
-0.0011908533
CT 12 1.1436440408 -0.0000000049 1.4496071316
0.0966062043 0.0781624424 0.0877059777 -0.0000000005 >
0.0153343215 -0.0000000005 -0.0000000004 0.0146681123 >
-0.0000000006
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
0.0966174849 0.0777188914 0.0878421641 0.0001717901 >
0.0153063763 0.0000803904 0.0000166555 0.0147105773 >
0.0002225815
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
0.0688146635 0.1032181814 0.0848762867 -0.0000000006 >
0.0000000007 -0.0223368355 -0.0000000005 0.0000000006 >
-0.0232182329
CT 15 -1.1416058239 2.4002038508 -1.8251812239
0.0966174841 0.0777188914 0.0878421639 -0.0001717894 >
0.0153063761 -0.0000803892 -0.0000166547 0.0147105772 >
-0.0002225803
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
0.0684181314 0.1034319707 0.0845464084 -0.0000000001 >
-0.0000000001 0.0211813623 -0.0000000001 -0.0000000001 >
0.0227294386
CT 1 0.0000000079 1.2022454098 -0.1899559245 -- FOR W=32.239080I A.U.
0.0025960803 0.0036895589 0.0031178361 0.0000000000 >
0.0000000000 -0.0006915922 0.0000000000 0.0000000000 >
-0.0007620898
CT 2 1.1394399848 4.8215755354 1.4602251823
0.0034893321 0.0028275576 0.0031586547 0.0000247050 >
0.0004945775 0.0000137793 0.0000034856 0.0004816219 >
0.0000304408
CT 3 -1.1394399812 -4.8215755429 1.4602251811
0.0034893322 0.0028275576 0.0031586548 0.0000247050 >
-0.0004945775 -0.0000137793 0.0000034856 -0.0004816219 >
-0.0000304409
CT 4 1.1416058192 2.4002038557 -1.8251812246
0.0034700076 0.0028251230 0.0031688159 0.0000041952 >
-0.0004978786 -0.0000005139 -0.0000024086 -0.0004713619 >
-0.0000062216
CT 5 1.1416058226 -2.4002038524 -1.8251812268
0.0034700075 0.0028251230 0.0031688158 -0.0000041952 >
-0.0004978786 0.0000005139 0.0000024086 -0.0004713619 >
0.0000062216
CT 6 -1.1436440412 -0.0000000002 1.4496071328
0.0034718961 0.0028336774 0.0031672282 0.0000000000 >
-0.0004995239 0.0000000000 0.0000000000 -0.0004703677 >
0.0000000000
CT 7 0.0000000087 5.9467002159 -0.1640773666
0.0028051423 0.0035034641 0.0031568614 0.0000000000 >
0.0000000000 -0.0004642375 0.0000000000 0.0000000000 >
-0.0004935607
CT 8 -1.1394399931 4.8215755443 1.4602251799
0.0034893321 0.0028275576 0.0031586547 -0.0000247050 >
-0.0004945775 0.0000137793 -0.0000034856 -0.0004816219 >
0.0000304409
CT 9 -0.0000000008 3.6036100433 -0.1665309637
0.0026063505 0.0036940496 0.0031251827 0.0000000000 >
0.0000000000 0.0007263334 0.0000000000 0.0000000000 >
0.0007679867
CT 10 0.0000000011 -5.9467002213 -0.1640773686
0.0028051423 0.0035034640 0.0031568613 0.0000000000 >
0.0000000000 0.0004642374 0.0000000000 0.0000000000 >
0.0004935607
CT 11 1.1394399862 -4.8215755359 1.4602251815
0.0034893321 0.0028275576 0.0031586547 -0.0000247050 >
0.0004945775 -0.0000137793 -0.0000034856 0.0004816219 >
-0.0000304409
CT 12 1.1436440408 -0.0000000049 1.4496071316
0.0034718961 0.0028336774 0.0031672282 0.0000000000 >
0.0004995240 0.0000000000 0.0000000000 0.0004703677 >
0.0000000000
CT 13 -1.1416058194 -2.4002038563 -1.8251812221
0.0034700076 0.0028251230 0.0031688159 0.0000041952 >
0.0004978786 0.0000005139 -0.0000024086 0.0004713619 >
0.0000062216
CT 14 -0.0000000057 -3.6036100378 -0.1665309616
0.0026063505 0.0036940496 0.0031251827 0.0000000000 >
0.0000000000 -0.0007263334 0.0000000000 0.0000000000 >
-0.0007679866
CT 15 -1.1416058239 2.4002038508 -1.8251812239
0.0034700076 0.0028251230 0.0031688159 -0.0000041952 >
0.0004978786 -0.0000005139 0.0000024087 0.0004713619 >
-0.0000062216
CT 16 -0.0000000060 -1.2022454034 -0.1899559263
0.0025960803 0.0036895588 0.0031178362 0.0000000000 >
0.0000000000 0.0006915922 0.0000000000 0.0000000000 >
0.0007620898
STOP
PROJECTION BASIS SET
A01C1 0.0000000000 4.7870538721 0.6319889106 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
A02H2 -1.6624108487 4.8473172338 1.8463457276 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 1.6624108487 4.8473172338 1.8463457276 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
A04H4 0.0000000000 6.4892434528 -0.5240320651 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
A05C5 0.0000000000 2.4033157167 -0.9810245007 4.0
S 6
41 4563.2400000000 0.77820176
42 682.0240000000 1.44869481
43 154.9730000000 2.38308933
44 44.4553000000 3.20008901
45 13.0290000000 3.01300444
46 1.8277300000 0.24759863
L 3
47 20.9642000000 0.80062852 2.57359222
48 4.8033100000 2.12741989 2.40824822
49 1.4593300000 -0.00286791 1.86528133
L 1
50 0.4834560000 0.41321665 0.57462733
L 1
51 0.1455850000 0.16797613 0.12818461
L 1
52 0.0438000000 0.06823633 0.02856161
D 1
53 2.5040000000 8.20388425
D 1
54 0.6260000000 0.72512777
D 1
55 0.1565000000 0.06409285
F 1
56 0.8000000000 0.89105994
A06H6 1.6527165543 2.3983835318 -2.2177745706 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 -1.6527165543 2.3983835318 -2.2177745706 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
A08C8 0.0000000000 0.0000000000 0.6015076305 4.0
S 6
73 4563.2400000000 0.77820176
74 682.0240000000 1.44869481
75 154.9730000000 2.38308933
76 44.4553000000 3.20008901
77 13.0290000000 3.01300444
78 1.8277300000 0.24759863
L 3
79 20.9642000000 0.80062852 2.57359222
80 4.8033100000 2.12741989 2.40824822
81 1.4593300000 -0.00286791 1.86528133
L 1
82 0.4834560000 0.41321665 0.57462733
L 1
83 0.1455850000 0.16797613 0.12818461
L 1
84 0.0438000000 0.06823633 0.02856161
D 1
85 2.5040000000 8.20388425
D 1
86 0.6260000000 0.72512777
D 1
87 0.1565000000 0.06409285
F 1
88 0.8000000000 0.89105994
A09H9 1.6540204653 0.0000000000 1.8417725907 1.0
S 3
89 33.8650000000 0.25506932
90 5.0947900000 0.46010866
91 1.1587900000 0.67832145
S 1
92 0.3258400000 0.30737135
S 1
93 0.1027410000 0.12933556
S 1
94 0.0360000000 0.05890294
P 1
95 1.5000000000 2.36621477
P 1
96 0.3750000000 0.41829163
A10H10 -1.6540204653 0.0000000000 1.8417725907 1.0
S 3
97 33.8650000000 0.25506932
98 5.0947900000 0.46010866
99 1.1587900000 0.67832145
S 1
100 0.3258400000 0.30737135
S 1
101 0.1027410000 0.12933556
S 1
102 0.0360000000 0.05890294
P 1
103 1.5000000000 2.36621477
P 1
104 0.3750000000 0.41829163
A11C11 0.0000000000 -2.4033157167 -0.9810245007 4.0
S 6
105 4563.2400000000 0.77820176
106 682.0240000000 1.44869481
107 154.9730000000 2.38308933
108 44.4553000000 3.20008901
109 13.0290000000 3.01300444
110 1.8277300000 0.24759863
L 3
111 20.9642000000 0.80062852 2.57359222
112 4.8033100000 2.12741989 2.40824822
113 1.4593300000 -0.00286791 1.86528133
L 1
114 0.4834560000 0.41321665 0.57462733
L 1
115 0.1455850000 0.16797613 0.12818461
L 1
116 0.0438000000 0.06823633 0.02856161
D 1
117 2.5040000000 8.20388425
D 1
118 0.6260000000 0.72512777
D 1
119 0.1565000000 0.06409285
F 1
120 0.8000000000 0.89105994
A12H12 1.6527165543 -2.3983835318 -2.2177745706 1.0
S 3
121 33.8650000000 0.25506932
122 5.0947900000 0.46010866
123 1.1587900000 0.67832145
S 1
124 0.3258400000 0.30737135
S 1
125 0.1027410000 0.12933556
S 1
126 0.0360000000 0.05890294
P 1
127 1.5000000000 2.36621477
P 1
128 0.3750000000 0.41829163
A13H13 -1.6527165543 -2.3983835318 -2.2177745706 1.0
S 3
129 33.8650000000 0.25506932
130 5.0947900000 0.46010866
131 1.1587900000 0.67832145
S 1
132 0.3258400000 0.30737135
S 1
133 0.1027410000 0.12933556
S 1
134 0.0360000000 0.05890294
P 1
135 1.5000000000 2.36621477
P 1
136 0.3750000000 0.41829163
A14C14 0.0000000000 -4.7870538721 0.6319889106 4.0
S 6
137 4563.2400000000 0.77820176
138 682.0240000000 1.44869481
139 154.9730000000 2.38308933
140 44.4553000000 3.20008901
141 13.0290000000 3.01300444
142 1.8277300000 0.24759863
L 3
143 20.9642000000 0.80062852 2.57359222
144 4.8033100000 2.12741989 2.40824822
145 1.4593300000 -0.00286791 1.86528133
L 1
146 0.4834560000 0.41321665 0.57462733
L 1
147 0.1455850000 0.16797613 0.12818461
L 1
148 0.0438000000 0.06823633 0.02856161
D 1
149 2.5040000000 8.20388425
D 1
150 0.6260000000 0.72512777
D 1
151 0.1565000000 0.06409285
F 1
152 0.8000000000 0.89105994
A15H15 -1.6624108487 -4.8473172338 1.8463457276 1.0
S 3
153 33.8650000000 0.25506932
154 5.0947900000 0.46010866
155 1.1587900000 0.67832145
S 1
156 0.3258400000 0.30737135
S 1
157 0.1027410000 0.12933556
S 1
158 0.0360000000 0.05890294
P 1
159 1.5000000000 2.36621477
P 1
160 0.3750000000 0.41829163
A16H16 0.0000000000 -6.4892434528 -0.5240320651 1.0
S 3
161 33.8650000000 0.25506932
162 5.0947900000 0.46010866
163 1.1587900000 0.67832145
S 1
164 0.3258400000 0.30737135
S 1
165 0.1027410000 0.12933556
S 1
166 0.0360000000 0.05890294
P 1
167 1.5000000000 2.36621477
P 1
168 0.3750000000 0.41829163
A17H17 1.6624108487 -4.8473172338 1.8463457276 1.0
S 3
169 33.8650000000 0.25506932
170 5.0947900000 0.46010866
171 1.1587900000 0.67832145
S 1
172 0.3258400000 0.30737135
S 1
173 0.1027410000 0.12933556
S 1
174 0.0360000000 0.05890294
P 1
175 1.5000000000 2.36621477
P 1
176 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 16 345
1 1-3.32716160E-03-7.05646228E-03 1.51927389E-09-8.69468876E-03-7.59555032E-03
1 2 1.81293217E-02 2.22600746E-09-1.43734410E-02-1.08100143E-02 9.55751973E-03
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15 34 4.53420903E-03-7.62588743E-03 7.97684090E-03-4.82164035E-03 6.39613687E-03
15 35 1.56588381E-02-2.25330729E-03-3.24132937E-03 5.94125194E-03-6.07956443E-04
15 36 1.07766554E-03-1.17342502E-03-2.38980827E-04-4.65055937E-04 1.12004837E-04
15 37-1.79077985E-03 1.38333120E-04-2.13604142E-04 1.41086836E-03 1.63928260E-03
15 38 8.84929594E-03 1.96909370E-02 1.62156600E-02-5.68184034E-03 2.42043769E-04
15 39-7.76978057E-04 6.67114505E-04-7.75906389E-04-3.43311373E-04 2.71737627E-04
15 40-5.07237677E-03-5.34891638E-03-3.68749279E-03 1.29651815E-02 5.77270064E-05
15 41-9.94728755E-05-1.02097952E-04 1.27058771E-03-4.77159834E-04 1.69288154E-05
15 42 2.03215815E-03 3.65889453E-03 3.23894250E-03-3.63160094E-03-8.52379563E-05
15 43-1.08138918E-02 4.94816889E-03-5.48277465E-03 2.04031904E-04-5.66950715E-03
15 44 4.94608089E-03 5.56876983E-03-3.78268648E-03-7.66924148E-03-1.98335924E-02
15 45-1.04117368E-02 3.56126570E-03 1.21840361E-04 4.04715521E-05 1.88680353E-04
15 46-5.70469457E-05 1.52964656E-05-1.41064352E-04-2.71567705E-04 4.81834420E-04
15 47 7.36037332E-04-4.40538836E-04 3.92368334E-04-1.73505494E-04-2.01256182E-03
15 48 5.98267572E-03-2.81407879E-03-2.61408940E-03 2.25686554E-03 6.84274406E-04
15 49 2.75884928E-04 3.09357390E-04 2.04005208E-04-2.22466315E-05 1.75236728E-04
15 50-2.91793571E-04 2.23451693E-05 1.59658526E-04 3.34345836E-04 2.44812814E-04
15 51-5.98495305E-06 1.89944925E-03 6.91579553E-03 1.83586360E-02-2.59979150E-05
15 52-1.57834740E-04 2.30333168E-05 4.84595554E-05 2.74131439E-04 2.19409001E-05
15 53-1.79266420E-03-2.48845097E-03-3.39230445E-05-1.21914562E-02-1.78245323E-04
15 54 1.87271879E-04-2.45447587E-04-2.02081032E-04 4.37602790E-04-3.38126919E-04
15 55-4.76682703E-05-5.34024426E-05-6.35939102E-04 5.53547020E-04-8.18497114E-04
15 56-2.78283138E-05-9.35887977E-04 6.50831274E-04-1.09041011E-03 1.51285514E-03
15 57-6.78129794E-03 2.37199331E-03 1.15855800E-04-1.69818947E-02 4.17019227E-03
15 58-5.68220403E-03 9.42716801E-04-6.25146242E-06 1.65377378E-05 2.41491188E-05
15 59 4.73097317E-05-3.25013357E-05 2.15703942E-05-5.14657762E-05 1.51082957E-04
15 60 1.30331051E-05 4.16777059E-04-4.19697697E-04 1.73867130E-04 6.50273670E-04
15 61-4.77062106E-04-1.25848584E-03-1.93516223E-03-1.26238689E-03-6.34003808E-04
15 62-6.66819048E-05 1.12430286E-04-5.62886964E-05 1.50665400E-05-3.30163778E-06
15 63 1.64795723E-04-2.20701086E-05-2.34795790E-05 3.46910483E-05-3.96372493E-05
15 64 4.18330538E-04-1.51178747E-03 1.72829029E-04 2.11671568E-03-7.22541700E-05
15 65-1.72057748E-06 9.97016774E-06 1.35948173E-04-1.21183536E-04 1.25627862E-04
15 66 2.27070669E-04 9.36310754E-04 1.10138639E-03-2.44230391E-03 3.83934143E-06
15 67 5.11475840E-05-2.60940039E-05-3.85583921E-04-2.37115762E-04-1.68041374E-04
15 68-1.00303152E-03-6.33108079E-04-9.25971211E-04-4.15693158E-03 7.26938795E-06
15 69 8.20518286E-05 7.58169866E-09 2.12311274E-04 5.57420938E-04 1.71754718E-04
16 1 3.46776169E-03 6.61733777E-03-4.02098816E-11 7.17204421E-03 3.28803105E-03
16 2-1.99782933E-02-5.73928785E-11 1.20041166E-02 5.67843284E-03 4.73739088E-02
16 3 1.25903833E-10-2.00625771E-02-1.62316168E-02 1.58730646E-02 6.72582487E-11
16 4 6.32904481E-03-3.04654438E-03 3.09893430E-04 6.16322029E-04 2.96673293E-04
16 5 2.02031396E-12 2.38471903E-12-2.69829600E-04-2.73441457E-04 4.29462133E-03
16 6-4.85024529E-04 2.06822971E-11 2.78552806E-11-8.98198284E-04 3.20307903E-03
16 7 8.46662930E-03 1.54755926E-03-3.83527398E-11 2.04151117E-11 7.25425078E-03
16 8-1.82295767E-12-1.05069629E-03 2.58641231E-04 3.16645048E-04-7.40548119E-05
16 9-4.58586465E-12-4.10280297E-04-2.93780017E-12 2.10797998E-04-6.47708372E-12
16 10-1.84384513E-03-6.27477572E-03-3.81940379E-03-1.35572632E-03-1.20995947E-04
16 11-2.68649421E-05 1.22595372E-04-6.34196637E-04 9.10157895E-04 1.43990762E-03
16 12-1.84384511E-03-6.27477574E-03-3.81940375E-03-1.35572639E-03 1.20995952E-04
16 13-2.68649414E-05 1.22595378E-04 6.34196636E-04 9.10157900E-04 1.43990764E-03
16 14 3.47621817E-03 8.00969013E-03 7.93960710E-03-9.16772044E-03-2.20117069E-12
16 15 1.57023852E-04 1.12560155E-04 3.26124742E-12 2.11334978E-03 3.47259067E-04
16 16-3.46587264E-03-7.68380501E-03-4.12522809E-10-8.80919005E-03 8.15400029E-03
16 17 2.00615916E-02-6.04858434E-10-1.38117066E-02 1.16163982E-02 2.97050585E-02
16 18-6.07907604E-10-1.21077278E-01 3.57016494E-03-1.55986482E-01-5.74398793E-11
16 19 3.05764010E-02-9.38664980E-03-7.20485398E-04-2.16074961E-03-2.42003402E-04
16 20-6.58261019E-12 1.89629246E-11-4.21671317E-04-7.09972067E-04-1.30282260E-02
16 21 3.92970556E-03-6.64223527E-11 1.23062573E-10-4.98976029E-03-1.41002408E-02
16 22 9.88725692E-03-5.85016364E-03-9.02985024E-11 3.23615181E-11-2.31044769E-02
16 23-3.37147314E-11 1.93798713E-03 1.67175808E-03-6.11309535E-04-1.27680817E-04
16 24 1.60381159E-11-1.29805865E-04-9.33747854E-12-3.01483958E-03-1.01903945E-11
16 25 3.68401512E-03 1.18051956E-02 2.46758566E-02 9.48507243E-03 8.18136508E-06
16 26-2.55359449E-05-1.25533043E-05-6.10021221E-04-2.05547720E-06 1.74183645E-03
16 27 3.68401580E-03 1.18051967E-02 2.46758572E-02 9.48507261E-03-8.18134557E-06
16 28-2.55359342E-05-1.25532784E-05 6.10021241E-04-2.05548701E-06 1.74183649E-03
16 29 5.18184683E-02 8.99413695E-02 1.07581022E-09 1.35058525E-01 9.25858449E-02
16 30-2.26020906E-01 1.59695702E-09 1.92247411E-01 1.30492722E-01-1.87759546E-01
16 31 1.07564815E-09 8.62842542E-02 1.74658899E-01 1.39970443E-01 4.04694559E-11
16 32 2.97903536E-02-2.88724931E-03 5.88200766E-03 1.33614472E-03 3.92367522E-03
16 33-1.13910428E-11 2.64502428E-11-3.60248495E-03 1.87742210E-02-7.18829708E-03
16 34 8.71617450E-03-1.16465392E-10 1.12784865E-10-1.98061578E-02 3.93470950E-02
16 35 1.00690625E-02-1.03923337E-02-6.83030431E-11 1.05096317E-10-1.28342379E-02
16 36 4.06409092E-11 9.07241569E-03 4.73026794E-03 2.82876405E-03-4.30051273E-04
16 37 2.06192008E-11 6.87740555E-03 2.98627463E-11 5.29137597E-03 2.50194989E-11
16 38 9.49008797E-03 2.28311523E-02-6.58314799E-03-1.42031832E-03-5.13047196E-04
16 39 3.37650109E-03 1.80496842E-03-2.28994137E-03 4.63893906E-03 4.17130413E-03
16 40 9.49008653E-03 2.28311502E-02-6.58314858E-03-1.42031848E-03 5.13047145E-04
16 41 3.37650110E-03 1.80496850E-03 2.28994131E-03 4.63893905E-03 4.17130425E-03
16 42 5.17521007E-02 8.96874716E-02 1.72323700E-09-1.35062286E-01-9.28256101E-02
16 43-2.26687170E-01 2.55389271E-09-1.91736355E-01-1.31078509E-01-1.18898026E-01
16 44 1.90621601E-09-1.54651574E-01-1.53090793E-01 3.11254947E-02-1.28540516E-10
16 45 3.53349402E-03-1.97576397E-02 5.79540836E-03 1.23192316E-03 3.83043320E-03
16 46 5.68799628E-12-4.92417367E-11-3.58262833E-03 1.84854405E-02-7.35811140E-03
16 47 8.27231856E-03 6.05411972E-11-2.37391574E-10-2.00899784E-02 3.58467545E-02
16 48 1.46092659E-02-8.04096557E-03 2.05146118E-12-1.34848589E-10-2.82950101E-02
16 49 7.48485559E-11-9.05870274E-03-4.71395331E-03-2.89125105E-03 3.74859515E-04
16 50 1.77275827E-11-6.67450842E-03 4.46793971E-11-5.33782291E-03 1.27500310E-11
16 51 9.46269152E-03 2.20963793E-02-4.62302021E-03-2.75745961E-03-5.28704003E-04
16 52-3.43248069E-03-1.83664345E-03-1.78787842E-03-4.12673683E-03-4.28340221E-03
16 53 9.46268911E-03 2.20963757E-02-4.62302144E-03-2.75746027E-03 5.28703921E-04
16 54-3.43248069E-03-1.83664359E-03 1.78787833E-03-4.12673684E-03-4.28340238E-03
16 55-3.32716115E-03-7.05646149E-03-2.67458338E-11 8.69468805E-03-7.59555196E-03
16 56 1.81293197E-02-2.84142426E-11 1.43734399E-02-1.08100167E-02 9.55751900E-03
16 57-3.17833348E-10 3.17681727E-02 1.43196316E-02-1.35965363E-02-8.42738591E-11
16 58-3.22580739E-03-3.33471745E-03-4.54626455E-04-1.97850587E-03 1.32740721E-05
16 59 9.64321680E-12-1.15237588E-11-4.48180155E-04 3.64387168E-04-1.23975897E-02
16 60 5.09414090E-03 9.74271329E-11-1.00803495E-10-3.71223646E-03-1.00922454E-02
16 61-4.10496063E-04-9.95419600E-03-2.22675362E-13-7.26132982E-11 1.31241779E-03
16 62-1.14915688E-11-2.35814382E-03-2.07924422E-03 5.62417042E-04 3.24269142E-04
16 63 2.49015548E-11-5.79415471E-05 2.42972997E-12 2.39199468E-03-1.78439203E-11
16 64 3.97408987E-03 8.76100799E-03 1.71729097E-02 6.16396686E-03-7.30683331E-05
16 65 1.48308935E-05 5.33401669E-05 7.27644402E-05 1.33291646E-03-7.98577837E-04
16 66-8.79232402E-03-2.06051209E-02-1.91297444E-02-9.86443876E-03-1.06692843E-12
16 67 7.25769712E-04-3.13583753E-04-7.71539658E-12 1.84237339E-03-2.56878262E-03
16 68 3.97408965E-03 8.76100760E-03 1.71729093E-02 6.16396689E-03 7.30683317E-05
16 69 1.48309029E-05 5.33401602E-05-7.27644429E-05 1.33291648E-03-7.98577830E-04
FOCK MATRIX ELEMENTS
-0.6823420258 0.0174747901 -0.6415031432 -0.0042947236 >
-0.0001630310 -0.6415031389 -0.1008750058 0.0193514758 >
0.0021770173 -0.6415227599 -0.0177825562 -0.0008600192 >
-0.0357106838 -0.0106789372 -0.6415227642 -0.1003623496 >
-0.0010709784 0.0102945189 0.0355253932 0.0355253911 >
-0.6406336999 -0.0333635822 -0.1001714027 0.0002239843 >
0.0196327749 -0.0000385935 -0.0045574306 -0.6422347182 >
-0.0174747859 0.1006158093 0.0002410586 0.0357106817 >
-0.0021770173 -0.0102945193 0.1001714050 -0.6415031469 >
-0.0963932039 0.0997394148 -0.0000249631 -0.0987279603 >
0.0043893835 -0.0181653110 0.0968735317 -0.0997394155 >
-0.6819125077 -0.0103098501 -0.0002239846 0.1001714039 >
0.0000385937 -0.0196327741 0.0045574293 0.0013199260 >
0.0002239845 0.0028401825 -0.6422347224 -0.0042947241 >
-0.0002410578 -0.1006158060 -0.0008600198 0.0193514754 >
-0.0010709794 0.0002239848 0.0001630306 -0.0000249633 >
0.1001714057 -0.6415031419 -0.1003623498 0.0102945206 >
-0.0010709792 -0.0196032154 -0.0196032184 -0.1010676980 >
-0.0045574296 0.0010709802 -0.0181653103 0.0045574293 >
0.0102945195 -0.6406336989 0.0177825537 -0.0021770174 >
-0.0193514724 -0.0012110368 0.1012130837 0.0196032166 >
0.0000385935 -0.0008600193 -0.0043893833 0.0196327735 >
0.0357106822 -0.0355253926 -0.6415227601 -0.0312353621 >
0.0000249638 -0.0997394128 -0.0043893837 0.0987279603 >
0.0181653116 0.0028401826 -0.0000249634 0.0098532591 >
0.0968735360 -0.0997394161 0.0181653126 -0.0987279586 >
-0.6819125100 0.1008750083 0.0357106809 0.0008600193 >
0.1012130848 -0.0012110366 0.0196032180 -0.0196327724 >
0.0193514752 0.0987279614 -0.0000385935 -0.0021770174 >
-0.0355253918 -0.0106789373 0.0043893842 -0.6415227633 >
-0.0948242031 -0.0042947228 0.0174747867 -0.0177825542 >
-0.1008750087 -0.1003623493 0.0103098500 0.0042947238 >
0.0312353614 0.0333635797 0.0174747888 -0.1003623488 >
0.1008750057 0.0963932049 0.0177825564 -0.6823420246 >
LMO CENTROIDS
CT1 0.0000000079 1.2022454098 -0.1899559245
CT2 1.1394399848 4.8215755354 1.4602251823
CT3 -1.1394399812 -4.8215755429 1.4602251811
CT4 1.1416058192 2.4002038557 -1.8251812246
CT5 1.1416058226 -2.4002038524 -1.8251812268
CT6 -1.1436440412 -0.0000000002 1.4496071328
CT7 0.0000000087 5.9467002159 -0.1640773666
CT8 -1.1394399931 4.8215755443 1.4602251799
CT9 -0.0000000008 3.6036100433 -0.1665309637
CT10 0.0000000011 -5.9467002213 -0.1640773686
CT11 1.1394399862 -4.8215755359 1.4602251815
CT12 1.1436440408 -0.0000000049 1.4496071316
CT13 -1.1416058194 -2.4002038563 -1.8251812221
CT14 -0.0000000057 -3.6036100378 -0.1665309616
CT15 -1.1416058239 2.4002038508 -1.8251812239
CT16 -0.0000000060 -1.2022454034 -0.1899559263
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 2.022930416
A02H2 1.000000000 1.623550071
A03H3 1.000000000 1.623550071
A04H4 1.000000000 1.677330472
A05C5 1.000000000 2.014300090
A06H6 1.000000000 1.617825416
A07H7 1.000000000 1.617825416
A08C8 1.000000000 1.902829542
A09H9 1.000000000 1.651865226
A10H10 1.000000000 1.651865226
A11C11 1.000000000 2.014300090
A12H12 1.000000000 1.617825416
A13H13 1.000000000 1.617825416
A14C14 1.000000000 2.022930416
A15H15 1.000000000 1.623550071
A16H16 1.000000000 1.677330472
A17H17 1.000000000 1.623550071
BO21 1.000000000 1.370567544
BO31 1.000000000 1.370567544
BO41 1.000000000 1.349583770
BO51 1.000000000 0.665924667
BO65 1.000000000 1.235179989
BO75 1.000000000 1.235179989
BO85 1.000000000 0.982148866
BO98 1.000000000 1.115624825
BO108 1.000000000 1.115624825
BO118 1.000000000 0.982148866
BO1211 1.000000000 1.235179989
BO1311 1.000000000 1.235179989
BO1411 1.000000000 0.665924667
BO1514 1.000000000 1.370567544
BO1614 1.000000000 1.349583770
BO1714 1.000000000 1.370567544
STOP
$END
|