Entering Gaussian System Standard orientation: ------------------------------------------------------- 1 16 0 0.000000 0.000000 1.192657 2 6 0 0.000000 1.236399 -0.009960 3 6 0 0.000000 -1.236399 -0.009960 4 6 0 0.000000 0.713765 -1.266084 5 6 0 0.000000 -0.713765 -1.266084 6 1 0 0.000000 2.277720 0.279836 7 1 0 0.000000 -2.277720 0.279836 8 1 0 0.000000 1.319056 -2.164820 9 1 0 0.000000 -1.319056 -2.164820 ------------------------------------------------------- AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 2.1917100000e+04 1.8692408490e-03 3.3014900000e+03 1.4230306460e-02 7.5414600000e+02 6.9696231660e-02 2.1271100000e+02 2.3848710830e-01 6.7989600000e+01 4.8330721950e-01 2.3051500000e+01 3.3807415360e-01 Atom S1 Shell 2 SP 6 4.2373500000e+02 -2.3767704990e-03 4.0610099820e-03 1.0071000000e+02 -3.1693006650e-02 3.0681299860e-02 3.2159900000e+01 -1.1331702380e-01 1.3045199940e-01 1.1807900000e+01 5.6090011770e-02 3.2720499850e-01 4.6311000000e+00 5.9225512430e-01 4.5285099800e-01 1.8702500000e+00 4.5500609550e-01 2.5604199890e-01 Atom S1 Shell 3 SP 3 2.6158400000e+00 -2.5037311420e-01 -1.4510489550e-02 9.2216700000e-01 6.6956763100e-02 3.1026277650e-01 3.4128700000e-01 1.0545062690e+00 7.5448245650e-01 Atom S1 Shell 4 SP 1 1.1716700000e-01 1.0000000000e+00 1.0000000000e+00 Atom S1 Shell 5 D 1 6.5000000000e-01 1.0000000000e+00 Atom C2 Shell 6 S 6 3.0475248800e+03 1.8347371320e-03 4.5736951800e+02 1.4037322810e-02 1.0394868500e+02 6.8842622260e-02 2.9210155300e+01 2.3218444320e-01 9.2866629600e+00 4.6794134840e-01 3.1639269600e+00 3.6231198530e-01 Atom C2 Shell 7 SP 3 7.8682723500e+00 -1.1933241980e-01 6.8999066590e-02 1.8812885400e+00 -1.6085415170e-01 3.1642396100e-01 5.4424925800e-01 1.1434564380e+00 7.4430829090e-01 Atom C2 Shell 8 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C2 Shell 9 D 1 8.0000000000e-01 1.0000000000e+00 Atom C3 Shell 10 S 6 3.0475248800e+03 1.8347371320e-03 4.5736951800e+02 1.4037322810e-02 1.0394868500e+02 6.8842622260e-02 2.9210155300e+01 2.3218444320e-01 9.2866629600e+00 4.6794134840e-01 3.1639269600e+00 3.6231198530e-01 Atom C3 Shell 11 SP 3 7.8682723500e+00 -1.1933241980e-01 6.8999066590e-02 1.8812885400e+00 -1.6085415170e-01 3.1642396100e-01 5.4424925800e-01 1.1434564380e+00 7.4430829090e-01 Atom C3 Shell 12 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C3 Shell 13 D 1 8.0000000000e-01 1.0000000000e+00 Atom C4 Shell 14 S 6 3.0475248800e+03 1.8347371320e-03 4.5736951800e+02 1.4037322810e-02 1.0394868500e+02 6.8842622260e-02 2.9210155300e+01 2.3218444320e-01 9.2866629600e+00 4.6794134840e-01 3.1639269600e+00 3.6231198530e-01 Atom C4 Shell 15 SP 3 7.8682723500e+00 -1.1933241980e-01 6.8999066590e-02 1.8812885400e+00 -1.6085415170e-01 3.1642396100e-01 5.4424925800e-01 1.1434564380e+00 7.4430829090e-01 Atom C4 Shell 16 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C4 Shell 17 D 1 8.0000000000e-01 1.0000000000e+00 Atom C5 Shell 18 S 6 3.0475248800e+03 1.8347371320e-03 4.5736951800e+02 1.4037322810e-02 1.0394868500e+02 6.8842622260e-02 2.9210155300e+01 2.3218444320e-01 9.2866629600e+00 4.6794134840e-01 3.1639269600e+00 3.6231198530e-01 Atom C5 Shell 19 SP 3 7.8682723500e+00 -1.1933241980e-01 6.8999066590e-02 1.8812885400e+00 -1.6085415170e-01 3.1642396100e-01 5.4424925800e-01 1.1434564380e+00 7.4430829090e-01 Atom C5 Shell 20 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C5 Shell 21 D 1 8.0000000000e-01 1.0000000000e+00 Atom H6 Shell 22 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H6 Shell 23 S 1 1.6127775880e-01 1.0000000000e+00 Atom H7 Shell 24 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H7 Shell 25 S 1 1.6127775880e-01 1.0000000000e+00 Atom H8 Shell 26 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H8 Shell 27 S 1 1.6127775880e-01 1.0000000000e+00 Atom H9 Shell 28 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H9 Shell 29 S 1 1.6127775880e-01 1.0000000000e+00 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -2388.9870-276.54706-276.54706-275.34687-275.34687 1 S1 .S 1.02261 -0.00082 -0.00082 0.00020 0.00020 2 S1 .S -0.10874 0.00301 0.00301 -0.00092 -0.00092 3 S1 .X 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 4 S1 .Y 0.00000 -0.00487 0.00487 -0.00027 0.00027 5 S1 .Z -0.00009 -0.00468 -0.00468 0.00086 0.00086 6 S1 .S -0.03349 -0.01011 -0.01011 0.00236 0.00236 7 S1 .X -0.00000 0.00000 -0.00000 0.00000 -0.00000 8 S1 .Y -0.00000 0.01362 -0.01362 0.00068 -0.00068 9 S1 .Z 0.00041 0.01310 0.01310 -0.00268 -0.00268 10 S1 .S 0.00435 0.00891 0.00891 0.00292 0.00292 11 S1 .X -0.00000 0.00000 -0.00000 0.00000 -0.00000 12 S1 .Y 0.00000 -0.00133 0.00133 0.00110 -0.00110 13 S1 .Z -0.00016 -0.00173 -0.00173 -0.00342 -0.00342 14 S1 .XX 0.01055 0.00140 0.00140 -0.00006 -0.00006 15 S1 .YY 0.01044 -0.00123 -0.00123 0.00083 0.00083 16 S1 .ZZ 0.01041 -0.00147 -0.00147 -0.00081 -0.00081 17 S1 .XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 18 S1 .XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 S1 .YZ 0.00000 -0.00363 0.00363 0.00060 -0.00060 20 C2 .S -0.00004 -0.00052 1.00900 0.00489 -0.00064 21 C2 .S 0.00019 0.00160 0.00538 -0.01520 0.00190 22 C2 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 23 C2 .Y -0.00003 -0.00141 -0.00092 0.00945 -0.00098 24 C2 .Z 0.00006 -0.00073 0.00401 0.02145 -0.00081 25 C2 .S 0.00031 0.00115 -0.05536 -0.00548 0.00134 26 C2 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 27 C2 .Y -0.00060 -0.00038 0.00193 0.00267 0.00072 28 C2 .Z -0.00010 -0.00070 -0.00125 0.00283 -0.00044 29 C2 .XX -0.00004 0.00017 -0.00712 0.00098 0.00015 30 C2 .YY 0.00004 -0.00022 -0.01013 0.00026 -0.00032 31 C2 .ZZ 0.00005 0.00029 -0.00904 -0.00130 0.00019 32 C2 .XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 33 C2 .XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 34 C2 .YZ 0.00005 0.00011 -0.00029 -0.00113 -0.00061 35 C3 .S -0.00004 1.00900 -0.00052 -0.00064 0.00489 36 C3 .S 0.00019 0.00538 0.00160 0.00190 -0.01520 37 C3 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 38 C3 .Y 0.00003 0.00092 0.00141 0.00098 -0.00945 39 C3 .Z 0.00006 0.00401 -0.00073 -0.00081 0.02145 40 C3 .S 0.00031 -0.05536 0.00115 0.00134 -0.00548 41 C3 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 42 C3 .Y 0.00060 -0.00193 0.00038 -0.00072 -0.00267 43 C3 .Z -0.00010 -0.00125 -0.00070 -0.00044 0.00283 44 C3 .XX -0.00004 -0.00712 0.00017 0.00015 0.00098 45 C3 .YY 0.00004 -0.01013 -0.00022 -0.00032 0.00026 46 C3 .ZZ 0.00005 -0.00904 0.00029 0.00019 -0.00130 47 C3 .XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 48 C3 .XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 49 C3 .YZ -0.00005 0.00029 -0.00011 0.00061 0.00113 50 C4 .S 0.00000 -0.00072 0.00468 1.00976 0.00398 51 C4 .S 0.00011 0.00179 -0.01483 0.00110 -0.01289 52 C4 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 53 C4 .Y -0.00009 -0.00062 -0.00878 0.00020 0.02161 54 C4 .Z 0.00002 0.00063 -0.02124 -0.00113 0.00068 55 C4 .S -0.00036 0.00074 -0.00120 -0.05208 -0.00169 56 C4 .X -0.00000 0.00000 0.00000 0.00000 -0.00000 57 C4 .Y 0.00028 -0.00025 -0.00243 -0.00013 0.00292 58 C4 .Z -0.00043 -0.00130 -0.00117 0.00178 0.00024 59 C4 .XX 0.00001 0.00009 0.00081 -0.00702 0.00074 60 C4 .YY 0.00004 -0.00036 0.00051 -0.00907 -0.00219 61 C4 .ZZ -0.00002 0.00002 -0.00130 -0.00955 0.00073 62 C4 .XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 63 C4 .XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 64 C4 .YZ -0.00002 0.00054 -0.00102 0.00074 0.00011 65 C5 .S 0.00000 0.00468 -0.00072 0.00398 1.00976 66 C5 .S 0.00011 -0.01483 0.00179 -0.01289 0.00110 67 C5 .X -0.00000 0.00000 -0.00000 -0.00000 0.00000 68 C5 .Y 0.00009 0.00878 0.00062 -0.02161 -0.00020 69 C5 .Z 0.00002 -0.02124 0.00063 0.00068 -0.00113 70 C5 .S -0.00036 -0.00120 0.00074 -0.00169 -0.05208 71 C5 .X -0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 C5 .Y -0.00028 0.00243 0.00025 -0.00292 0.00013 73 C5 .Z -0.00043 -0.00117 -0.00130 0.00024 0.00178 74 C5 .XX 0.00001 0.00081 0.00009 0.00074 -0.00702 75 C5 .YY 0.00004 0.00051 -0.00036 -0.00219 -0.00907 76 C5 .ZZ -0.00002 -0.00130 0.00002 0.00073 -0.00955 77 C5 .XY -0.00000 0.00000 0.00000 -0.00000 0.00000 78 C5 .XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 79 C5 .YZ 0.00002 0.00102 -0.00054 -0.00011 -0.00074 80 H6 .S 0.00010 -0.00091 -0.01716 0.00223 -0.00126 81 H6 .S 0.00016 -0.00109 -0.00474 0.00274 -0.00258 82 H7 .S 0.00010 -0.01716 -0.00091 -0.00126 0.00223 83 H7 .S 0.00016 -0.00474 -0.00109 -0.00258 0.00274 84 H8 .S -0.00007 -0.00107 0.00218 -0.01792 0.00182 85 H8 .S -0.00021 -0.00250 0.00445 -0.00373 0.00314 86 H9 .S -0.00007 0.00218 -0.00107 0.00182 -0.01792 87 H9 .S -0.00021 0.00445 -0.00250 0.00314 -0.00373 6 7 8 9 10 O O O O O Eigenvalues -- -243.65163-163.14449-163.05779-163.02356 -21.90440 1 S1 .S -0.16854 -0.00000 -0.00020 -0.00000 -0.00212 2 S1 .S 1.06285 -0.00000 0.00129 0.00000 0.00865 3 S1 .X -0.00000 -0.00000 -0.00000 0.99813 0.00000 4 S1 .Y -0.00000 0.99734 0.00000 0.00000 -0.01282 5 S1 .Z 0.00154 0.00000 0.99786 0.00000 -0.01011 6 S1 .S -0.05613 -0.00000 -0.00059 0.00000 -0.02397 7 S1 .X -0.00000 0.00000 -0.00000 0.00993 0.00000 8 S1 .Y -0.00000 0.01391 -0.00000 0.00000 0.03868 9 S1 .Z -0.00610 0.00000 0.01251 0.00000 0.02070 10 S1 .S -0.06132 -0.00000 -0.01838 0.00000 -0.00116 11 S1 .X -0.00000 -0.00000 -0.00000 -0.01845 0.00000 12 S1 .Y 0.00000 -0.01083 -0.00000 0.00000 0.03120 13 S1 .Z -0.00845 0.00000 -0.00905 0.00000 0.02594 14 S1 .XX -0.01297 0.00000 -0.00042 0.00000 -0.00010 15 S1 .YY -0.01656 0.00000 -0.00010 -0.00000 -0.01224 16 S1 .ZZ -0.01557 0.00000 -0.00119 -0.00000 0.01678 17 S1 .XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 18 S1 .XZ 0.00000 -0.00000 0.00000 0.00045 -0.00000 19 S1 .YZ 0.00000 0.00046 0.00000 -0.00000 0.01028 20 C2 .S 0.00308 0.00244 -0.00216 0.00000 0.00770 21 C2 .S -0.00885 -0.00485 0.00342 -0.00000 -0.01873 22 C2 .X 0.00000 0.00000 -0.00000 -0.00493 0.00000 23 C2 .Y 0.01367 0.00553 -0.00657 -0.00000 0.02589 24 C2 .Z -0.01381 -0.00838 0.00450 -0.00000 0.00154 25 C2 .S -0.00449 -0.01376 0.01432 -0.00000 -0.07146 26 C2 .X 0.00000 0.00000 -0.00000 -0.00230 -0.00000 27 C2 .Y 0.00543 0.00951 -0.01210 -0.00000 0.02280 28 C2 .Z -0.00247 -0.00374 0.00163 0.00000 0.00650 29 C2 .XX 0.00092 0.00061 -0.00086 -0.00000 -0.00055 30 C2 .YY -0.00091 -0.00044 0.00136 -0.00000 0.00080 31 C2 .ZZ -0.00127 -0.00143 0.00007 -0.00000 -0.00036 32 C2 .XY 0.00000 -0.00000 0.00000 0.00081 0.00000 33 C2 .XZ -0.00000 0.00000 -0.00000 -0.00077 -0.00000 34 C2 .YZ 0.00221 0.00123 -0.00099 0.00000 0.00024 35 C3 .S 0.00308 -0.00244 -0.00216 0.00000 -0.05524 36 C3 .S -0.00885 0.00485 0.00342 -0.00000 0.26285 37 C3 .X -0.00000 0.00000 -0.00000 -0.00493 -0.00000 38 C3 .Y -0.01367 0.00553 0.00657 -0.00000 0.12353 39 C3 .Z -0.01381 0.00838 0.00450 0.00000 -0.32415 40 C3 .S -0.00449 0.01376 0.01432 0.00000 0.23000 41 C3 .X -0.00000 0.00000 0.00000 -0.00230 -0.00000 42 C3 .Y -0.00543 0.00951 0.01210 -0.00000 0.04696 43 C3 .Z -0.00247 0.00374 0.00163 0.00000 -0.11291 44 C3 .XX 0.00092 -0.00061 -0.00086 0.00000 -0.01441 45 C3 .YY -0.00091 0.00044 0.00136 -0.00000 -0.00689 46 C3 .ZZ -0.00127 0.00143 0.00007 0.00000 0.00321 47 C3 .XY -0.00000 0.00000 -0.00000 -0.00081 -0.00000 48 C3 .XZ -0.00000 0.00000 -0.00000 -0.00077 -0.00000 49 C3 .YZ -0.00221 0.00123 0.00099 -0.00000 -0.01032 50 C4 .S -0.00087 -0.00034 0.00028 0.00000 0.01021 51 C4 .S 0.00139 -0.00072 0.00055 -0.00000 -0.02843 52 C4 .X 0.00000 -0.00000 0.00000 0.00079 0.00000 53 C4 .Y -0.00044 0.00109 -0.00051 -0.00000 0.03002 54 C4 .Z 0.00161 0.00068 0.00053 0.00000 0.00409 55 C4 .S 0.00313 0.01442 -0.00657 -0.00000 0.00149 56 C4 .X 0.00000 -0.00000 0.00000 0.00186 0.00000 57 C4 .Y -0.00227 -0.00778 0.00219 -0.00000 0.01156 58 C4 .Z 0.00308 0.00758 -0.00473 0.00000 0.04673 59 C4 .XX -0.00010 -0.00038 -0.00000 -0.00000 -0.00165 60 C4 .YY 0.00010 0.00038 -0.00001 -0.00000 0.00786 61 C4 .ZZ -0.00050 -0.00019 0.00000 -0.00000 -0.00051 62 C4 .XY 0.00000 -0.00000 -0.00000 -0.00011 0.00000 63 C4 .XZ 0.00000 -0.00000 -0.00000 -0.00013 0.00000 64 C4 .YZ 0.00029 0.00022 -0.00002 0.00000 -0.00895 65 C5 .S -0.00087 0.00034 0.00028 -0.00000 -0.04282 66 C5 .S 0.00139 0.00072 0.00055 0.00000 0.24122 67 C5 .X -0.00000 0.00000 0.00000 0.00079 0.00000 68 C5 .Y 0.00044 0.00109 0.00051 -0.00000 -0.16008 69 C5 .Z 0.00161 -0.00068 0.00053 -0.00000 0.31273 70 C5 .S 0.00313 -0.01442 -0.00657 0.00000 0.11411 71 C5 .X -0.00000 -0.00000 0.00000 0.00186 0.00000 72 C5 .Y 0.00227 -0.00778 -0.00219 -0.00000 -0.06259 73 C5 .Z 0.00308 -0.00758 -0.00473 -0.00000 0.04594 74 C5 .XX -0.00010 0.00038 -0.00000 0.00000 -0.01289 75 C5 .YY 0.00010 -0.00038 -0.00001 0.00000 -0.01263 76 C5 .ZZ -0.00050 0.00019 0.00000 0.00000 0.00862 77 C5 .XY 0.00000 -0.00000 0.00000 0.00011 0.00000 78 C5 .XZ -0.00000 0.00000 -0.00000 -0.00013 -0.00000 79 C5 .YZ -0.00029 0.00022 0.00002 0.00000 -0.00938 80 H6 .S 0.00255 -0.00040 -0.00060 0.00000 0.00617 81 H6 .S 0.00336 0.00075 0.00295 0.00000 0.00573 82 H7 .S 0.00255 0.00040 -0.00060 -0.00000 -0.01890 83 H7 .S 0.00336 -0.00075 0.00295 -0.00000 -0.04698 84 H8 .S -0.00082 -0.00002 0.00005 0.00000 0.01747 85 H8 .S -0.00025 0.00211 -0.00048 0.00000 0.04867 86 H9 .S -0.00082 0.00002 0.00005 -0.00000 -0.01717 87 H9 .S -0.00025 -0.00211 -0.00048 -0.00000 -0.06874 11 12 13 14 15 O O O O O Eigenvalues -- -21.90440 -20.18870 -20.06855 -20.06855 -19.03962 1 S1 .S -0.00212 -0.00253 0.01723 0.01723 0.04378 2 S1 .S 0.00865 0.00991 -0.04899 -0.04899 -0.16428 3 S1 .X 0.00000 0.00000 0.00000 0.00000 -0.00000 4 S1 .Y 0.01282 -0.00000 0.12133 -0.12133 0.00000 5 S1 .Z -0.01011 -0.01644 0.09902 0.09902 -0.14726 6 S1 .S -0.02397 -0.02836 0.28979 0.28979 0.62525 7 S1 .X -0.00000 0.00000 -0.00000 -0.00000 0.00000 8 S1 .Y -0.03868 0.00000 -0.37308 0.37308 -0.00000 9 S1 .Z 0.02070 0.04760 -0.30329 -0.30329 0.43540 10 S1 .S 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