|
nbo
|
|
0origin,
README,
ch3nh2.arc,
enable.for,
g90.man,
gennbo.for,
junk,
nbo.man,
nbo.src,
readme.g90,
readme.nbo
|
|
|
$GENNBO NATOMS=7 NBAS=28 UPPER BODM $END
$NBO $END
$COORD
Methylamine...RHF/3-21G//Pople-Gordon standard geometry
6 6 -0.744644 -0.039261 0.000000
7 7 0.718846 0.098932 0.000000
1 1 -1.009759 -1.096528 0.000000
1 1 -1.154673 0.438138 0.889982
1 1 -1.154673 0.438138 -0.889982
1 1 1.098781 -0.343428 -0.824662
1 1 1.098781 -0.343428 0.824662
$END
$BASIS
CENTER = 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2,
2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7
LABEL = 1, 1,101,102,103, 1,101,102,103, 1, 1,101,102,103, 1,101,102,
103, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1
$END
$CONTRACT
NSHELL = 16
NEXP = 21
NCOMP = 1, 4, 4, 1, 4, 4, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1
NPRIM = 3, 2, 1, 3, 2, 1, 2, 1, 2, 1, 2, 1, 2, 1, 2, 1
NPTR = 1, 4, 6, 7, 10, 12, 13, 15, 16, 18, 16, 18, 19, 21, 19, 21
EXP = 0.1722560E+03, 0.2591090E+02, 0.5533350E+01, 0.3664980E+01,
0.7705450E+00, 0.1958570E+00, 0.2427660E+03, 0.3648510E+02,
0.7814490E+01, 0.5425220E+01, 0.1149150E+01, 0.2832050E+00,
0.5447178E+01, 0.8245472E+00, 0.1831916E+00, 0.5447178E+01,
0.8245472E+00, 0.1831916E+00, 0.5447178E+01, 0.8245472E+00,
0.1831916E+00
CS = 0.2093132E+01, 0.2936751E+01, 0.1801737E+01, -0.7473843E+00,
0.7126610E+00, 0.2098285E+00, 0.2624092E+01, 0.3734359E+01,
0.2353454E+01, -0.1047101E+01, 0.9685501E+00, 0.2766851E+00,
0.3971513E+00, 0.5579200E+00, 0.1995672E+00, 0.3971513E+00,
0.5579200E+00, 0.1995672E+00, 0.3971513E+00, 0.5579200E+00,
0.1995672E+00
CP = 0.0000000E+00, 0.0000000E+00, 0.0000000E+00, 0.1709178E+01,
0.8856221E+00, 0.1857223E+00, 0.0000000E+00, 0.0000000E+00,
0.0000000E+00, 0.2808586E+01, 0.1456735E+01, 0.2944871E+00,
0.0000000E+00, 0.0000000E+00, 0.0000000E+00, 0.0000000E+00,
0.0000000E+00, 0.0000000E+00, 0.0000000E+00, 0.0000000E+00,
0.0000000E+00
$END
$OVERLAP
0.1000000E+01 0.1914474E+00 0.1000000E+01 -0.5060027E-17 0.0000000E+00
0.1000000E+01 0.2209975E-18 -0.1166990E-19 0.0000000E+00 0.1000000E+01
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
0.1803140E+00 0.7613574E+00 -0.3753732E-16 0.0000000E+00 0.0000000E+00
0.1000000E+01 0.0000000E+00 -0.1870417E-16 0.5289588E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 0.1000000E+01 -0.5851171E-19 0.0000000E+00
0.0000000E+00 0.5289588E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.1000000E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.5289588E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
0.6735807E-11 0.1856364E-02 0.5855269E-02 0.5528956E-03 0.0000000E+00
0.3231093E-01 0.7737375E-01 0.7306172E-02 0.0000000E+00 0.1000000E+01
0.3879345E-03 0.3919771E-01 0.8082805E-01 0.7632352E-02 0.0000000E+00
0.1780986E+00 0.3666896E+00 0.3462540E-01 0.0000000E+00 0.1949074E+00
0.1000000E+01 -0.1349099E-02 -0.6860379E-01 -0.1269035E+00 -0.1392593E-01
0.0000000E+00 -0.1263228E+00 -0.1624792E+00 -0.2508829E-01 0.0000000E+00
0.4124090E-16 0.0000000E+00 0.1000000E+01 -0.1273914E-03 -0.6478051E-02
-0.1392593E-01 0.1925975E-01 0.0000000E+00 -0.1192829E-01 -0.2508829E-01
0.1008415E+00 0.0000000E+00 -0.3159002E-17 0.1369425E-17 0.0000000E+00
0.1000000E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.2057473E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1032105E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
0.2879170E-01 0.1860294E+00 0.1984167E+00 0.1873590E-01 0.0000000E+00
0.3989860E+00 0.5773711E+00 0.5451943E-01 0.0000000E+00 0.1842254E+00
0.7521921E+00 -0.3633835E-16 0.0000000E+00 0.0000000E+00 0.1000000E+01
-0.8107835E-01 -0.3892206E+00 -0.2973420E+00 -0.4080733E-01 0.0000000E+00
-0.4801469E+00 -0.3025207E+00 -0.6560965E-01 0.0000000E+00 0.3151948E-19
-0.2571505E-16 0.5160010E+00 0.0000000E+00 0.0000000E+00 -0.2954137E-16
0.1000000E+01 -0.7655987E-02 -0.3675294E-01 -0.4080733E-01 0.1309620E+00
0.0000000E+00 -0.4533884E-01 -0.6560965E-01 0.3861026E+00 0.0000000E+00
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0.0000000E+00 0.0000000E+00 0.1348153E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.3922979E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00 0.5160010E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.1000000E+01 0.1893635E-01 0.1945510E+00 -0.7138541E-01 -0.2846819E+00
0.0000000E+00 0.3386549E+00 -0.1224304E+00 -0.4882469E+00 0.0000000E+00
0.2395051E-05 0.5554892E-03 -0.1148578E-02 -0.7943280E-03 0.0000000E+00
0.2715400E-01 -0.7072971E-01 -0.4891490E-01 0.0000000E+00 0.1000000E+01
0.8082363E-01 0.4012932E+00 -0.5712667E-01 -0.2278187E+00 0.0000000E+00
0.6686839E+00 -0.1433059E+00 -0.5714978E+00 0.0000000E+00 0.7965274E-02
0.5253604E-01 -0.4063719E-01 -0.2810367E-01 0.0000000E+00 0.1669639E+00
-0.2280068E+00 -0.1576838E+00 0.0000000E+00 0.6458981E+00 0.1000000E+01
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0.5554871E-03 -0.1244862E-02 0.2253859E-03 0.5913497E-03 0.2715395E-01
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0.1917721E+00 0.6686834E+00 -0.2216380E+00 0.2580543E+00 0.4810728E+00
0.7965262E-02 0.5253598E-01 -0.4404387E-01 0.7974270E-02 0.2092226E-01
0.1669638E+00 -0.2471211E+00 0.4474199E-01 0.1173905E+00 0.1168709E+00
0.3547568E+00 0.6458981E+00 0.1000000E+01 0.1893625E-01 0.1945504E+00
-0.1104049E+00 0.1285450E+00 -0.2396376E+00 0.3386545E+00 -0.1893516E+00
0.2204630E+00 -0.4109940E+00 0.2395037E-05 0.5554871E-03 -0.1244862E-02
0.2253859E-03 -0.5913497E-03 0.2715395E-01 -0.7665906E-01 0.1387934E-01
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0.1000000E+01 0.8082352E-01 0.4012928E+00 -0.8835248E-01 0.1028693E+00
-0.1917721E+00 0.6686834E+00 -0.2216380E+00 0.2580543E+00 -0.4810728E+00
0.7965262E-02 0.5253598E-01 -0.4404387E-01 0.7974270E-02 -0.2092226E-01
0.1669638E+00 -0.2471211E+00 0.4474199E-01 -0.1173905E+00 0.1168709E+00
0.3547568E+00 0.1168707E+00 0.3547563E+00 0.6458981E+00 0.1000000E+01
0.8425787E-05 0.2907684E-02 0.6553565E-02 -0.1081345E-02 -0.2931758E-02
0.6195111E-01 0.1553578E+00 -0.2563420E-01 -0.6949982E-01 0.2183171E-01
0.1774244E+00 0.9262707E-01 -0.1078461E+00 -0.2010502E+00 0.3588007E+00
0.2067233E+00 -0.2406888E+00 -0.4487000E+00 0.1875014E-03 0.3000081E-01
0.2487430E-05 0.6186186E-02 0.1875017E-03 0.3000083E-01 0.1000000E+01
0.1214003E-01 0.8561449E-01 0.8109690E-01 -0.1338107E-01 -0.3627896E-01
0.2439802E+00 0.3635709E+00 -0.5998957E-01 -0.1626446E+00 0.7025711E-01
0.3476472E+00 0.6132798E-01 -0.7140444E-01 -0.1331145E+00 0.6436972E+00
0.1932059E+00 -0.2249505E+00 -0.4193601E+00 0.3000081E-01 0.1553300E+00
0.6186186E-02 0.5945909E-01 0.3000083E-01 0.1553300E+00 0.6458981E+00
0.1000000E+01 0.8425787E-05 0.2907684E-02 0.6553565E-02 -0.1081345E-02
0.2931758E-02 0.6195111E-01 0.1553578E+00 -0.2563420E-01 0.6949982E-01
0.2183171E-01 0.1774244E+00 0.9262707E-01 -0.1078461E+00 0.2010502E+00
0.3588007E+00 0.2067233E+00 -0.2406888E+00 0.4487000E+00 0.1875014E-03
0.3000081E-01 0.1875017E-03 0.3000083E-01 0.2487430E-05 0.6186186E-02
0.1506655E-01 0.1487949E+00 0.1000000E+01 0.1214003E-01 0.8561449E-01
0.8109690E-01 -0.1338107E-01 0.3627896E-01 0.2439802E+00 0.3635709E+00
-0.5998957E-01 0.1626446E+00 0.7025711E-01 0.3476472E+00 0.6132798E-01
-0.7140444E-01 0.1331145E+00 0.6436972E+00 0.1932059E+00 -0.2249505E+00
0.4193601E+00 0.3000081E-01 0.1553300E+00 0.3000083E-01 0.1553300E+00
0.6186186E-02 0.5945909E-01 0.1487949E+00 0.4107440E+00 0.6458981E+00
0.1000000E+01
$END
$DENSITY
0.2036322E+01 0.1108524E+00 0.1039309E+00 0.6390361E-02 -0.4111036E-02
0.2408592E+00 -0.2878087E-03 0.2853423E-02 -0.4532340E-02 0.2894327E+00
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2938770E+00
-0.3927056E+00 0.2296739E+00 -0.6533014E-01 -0.8053481E-02 0.0000000E+00
0.7575347E+00 0.1193282E-01 -0.9622955E-02 0.1573455E+00 -0.1740636E-01
0.0000000E+00 -0.5016045E-01 0.1099751E+00 0.8330352E-02 -0.5795035E-02
-0.2300424E-01 0.2209370E+00 0.0000000E+00 -0.2587446E-01 -0.2647561E-01
0.1734205E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.2494676E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2117698E+00
0.6743153E-02 -0.1472241E-01 -0.4385959E-01 -0.2950192E-02 0.0000000E+00
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0.4138252E-01 0.5735235E-01 -0.5007394E-01 -0.4468436E-01 0.1334679E+00
0.1135486E+00
$END
$FOCK
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0.1114967E+00 0.1839352E-03 0.4952569E-02 0.7368187E-02 0.9174816E-01
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$END
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