Entering Gaussian System Standard orientation: ------------------------------------------------------- 1 7 0 0.000000 0.000000 1.118353 2 6 0 0.000000 1.120226 0.329679 3 6 0 0.000000 -1.120226 0.329679 4 6 0 0.000000 0.710949 -0.979191 5 6 0 0.000000 -0.710949 -0.979191 6 1 0 0.000000 0.000000 2.125150 7 1 0 0.000000 2.108650 0.764533 8 1 0 0.000000 -2.108650 0.764533 9 1 0 0.000000 1.358901 -1.844271 10 1 0 0.000000 -1.358901 -1.844271 ------------------------------------------------------- AO basis set (Overlap normalization): Atom N1 Shell 1 S 6 4.1735114600e+03 1.8347721600e-03 6.2745791100e+02 1.3994627000e-02 1.4290209300e+02 6.8586551810e-02 4.0234329300e+01 2.3224087300e-01 1.2820212900e+01 4.6906994810e-01 4.3904370100e+00 3.6045519910e-01 Atom N1 Shell 2 SP 3 1.1626361860e+01 -1.1496118170e-01 6.7579743880e-02 2.7162798070e+00 -1.6911747860e-01 3.2390729590e-01 7.7221839660e-01 1.1458519470e+00 7.4089513980e-01 Atom N1 Shell 3 SP 1 2.1203149750e-01 1.0000000000e+00 1.0000000000e+00 Atom N1 Shell 4 D 1 8.0000000000e-01 1.0000000000e+00 Atom C2 Shell 5 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 6 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 7 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C2 Shell 8 D 1 8.0000000000e-01 1.0000000000e+00 Atom C3 Shell 9 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 10 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 11 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C3 Shell 12 D 1 8.0000000000e-01 1.0000000000e+00 Atom C4 Shell 13 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 14 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 15 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C4 Shell 16 D 1 8.0000000000e-01 1.0000000000e+00 Atom C5 Shell 17 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 18 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 19 SP 1 1.6871447820e-01 1.0000000000e+00 1.0000000000e+00 Atom C5 Shell 20 D 1 8.0000000000e-01 1.0000000000e+00 Atom H6 Shell 21 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H6 Shell 22 S 1 1.6127775880e-01 1.0000000000e+00 Atom H7 Shell 23 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H7 Shell 24 S 1 1.6127775880e-01 1.0000000000e+00 Atom H8 Shell 25 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H8 Shell 26 S 1 1.6127775880e-01 1.0000000000e+00 Atom H9 Shell 27 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H9 Shell 28 S 1 1.6127775880e-01 1.0000000000e+00 Atom H10 Shell 29 S 3 1.8731136960e+01 3.3494604340e-02 2.8253943650e+00 2.3472695350e-01 6.4012169230e-01 8.1375732610e-01 Atom H10 Shell 30 S 1 1.6127775880e-01 1.0000000000e+00 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -388.41075-275.71329-275.71329-274.46663-274.46663 1 N1 .S 1.00816 0.00326 0.00326 -0.00055 -0.00055 2 N1 .S -0.01496 -0.00111 -0.00111 0.00041 0.00041 3 N1 .X -0.00000 -0.00000 0.00000 0.00000 -0.00000 4 N1 .Y 0.00000 0.01420 -0.01420 -0.00017 0.00017 5 N1 .Z -0.00249 0.01126 0.01126 -0.00572 -0.00572 6 N1 .S 0.00930 -0.02740 -0.02740 0.00495 0.00495 7 N1 .X -0.00000 -0.00000 0.00000 0.00000 -0.00000 8 N1 .Y 0.00000 0.02530 -0.02530 0.00021 -0.00021 9 N1 .Z -0.01921 0.02316 0.02316 -0.01133 -0.01133 10 N1 .XX -0.01027 0.00058 0.00058 -0.00007 -0.00007 11 N1 .YY -0.00999 0.00022 0.00022 -0.00006 -0.00006 12 N1 .ZZ -0.01002 0.00037 0.00037 -0.00002 -0.00002 13 N1 .XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 14 N1 .XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 15 N1 .YZ -0.00000 -0.00021 0.00021 0.00001 -0.00001 16 C2 .S 0.00250 -0.00026 1.00914 0.00402 -0.00044 17 C2 .S 0.00134 0.00087 -0.00314 0.00094 -0.00036 18 C2 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 19 C2 .Y 0.01103 -0.00272 -0.00529 0.00954 -0.00481 20 C2 .Z -0.00571 -0.00191 -0.00450 0.01946 -0.00126 21 C2 .S -0.02827 -0.00816 0.03180 -0.05190 0.00911 22 C2 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 23 C2 .Y 0.03264 0.00006 -0.02559 0.03121 -0.01445 24 C2 .Z -0.00813 -0.00326 -0.01781 0.04457 -0.00089 25 C2 .XX -0.00128 -0.00038 -0.00611 -0.00263 0.00047 26 C2 .YY -0.00169 -0.00028 -0.00603 -0.00262 0.00051 27 C2 .ZZ -0.00151 -0.00029 -0.00600 -0.00299 0.00048 28 C2 .XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 29 C2 .XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 30 C2 .YZ 0.00031 -0.00001 -0.00002 -0.00014 0.00002 31 C3 .S 0.00250 1.00914 -0.00026 -0.00044 0.00402 32 C3 .S 0.00134 -0.00314 0.00087 -0.00036 0.00094 33 C3 .X -0.00000 0.00000 -0.00000 -0.00000 -0.00000 34 C3 .Y -0.01103 0.00529 0.00272 0.00481 -0.00954 35 C3 .Z -0.00571 -0.00450 -0.00191 -0.00126 0.01946 36 C3 .S -0.02827 0.03180 -0.00816 0.00911 -0.05190 37 C3 .X -0.00000 0.00000 -0.00000 -0.00000 -0.00000 38 C3 .Y -0.03264 0.02559 -0.00006 0.01445 -0.03121 39 C3 .Z -0.00813 -0.01781 -0.00326 -0.00089 0.04457 40 C3 .XX -0.00128 -0.00611 -0.00038 0.00047 -0.00263 41 C3 .YY -0.00169 -0.00603 -0.00028 0.00051 -0.00262 42 C3 .ZZ -0.00151 -0.00600 -0.00029 0.00048 -0.00299 43 C3 .XY -0.00000 0.00000 0.00000 -0.00000 0.00000 44 C3 .XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 45 C3 .YZ -0.00031 0.00002 0.00001 -0.00002 0.00014 46 C4 .S -0.00044 -0.00038 0.00456 1.00925 0.00365 47 C4 .S -0.00049 0.00029 -0.00016 -0.00443 0.00163 48 C4 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 49 C4 .Y -0.00179 -0.00237 -0.00417 -0.00278 0.01801 50 C4 .Z 0.00296 0.00529 -0.02215 0.00622 -0.00257 51 C4 .S 0.00608 0.00887 -0.05539 0.04075 -0.04700 52 C4 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 53 C4 .Y -0.00873 -0.00517 -0.00331 -0.02104 0.04803 54 C4 .Z 0.00877 0.01478 -0.05637 0.03196 -0.01555 55 C4 .XX 0.00013 0.00041 -0.00207 -0.00674 -0.00157 56 C4 .YY 0.00018 0.00041 -0.00205 -0.00666 -0.00195 57 C4 .ZZ 0.00024 0.00039 -0.00239 -0.00663 -0.00154 58 C4 .XY -0.00000 0.00000 0.00000 0.00000 -0.00000 59 C4 .XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 60 C4 .YZ -0.00003 -0.00002 -0.00013 0.00003 -0.00001 61 C5 .S -0.00044 0.00456 -0.00038 0.00365 1.00925 62 C5 .S -0.00049 -0.00016 0.00029 0.00163 -0.00443 63 C5 .X -0.00000 0.00000 -0.00000 -0.00000 0.00000 64 C5 .Y 0.00179 0.00417 0.00237 -0.01801 0.00278 65 C5 .Z 0.00296 -0.02215 0.00529 -0.00257 0.00622 66 C5 .S 0.00608 -0.05539 0.00887 -0.04700 0.04075 67 C5 .X -0.00000 0.00000 -0.00000 -0.00000 0.00000 68 C5 .Y 0.00873 0.00331 0.00517 -0.04803 0.02104 69 C5 .Z 0.00877 -0.05637 0.01478 -0.01555 0.03196 70 C5 .XX 0.00013 -0.00207 0.00041 -0.00157 -0.00674 71 C5 .YY 0.00018 -0.00205 0.00041 -0.00195 -0.00666 72 C5 .ZZ 0.00024 -0.00239 0.00039 -0.00154 -0.00663 73 C5 .XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 C5 .XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 75 C5 .YZ 0.00003 0.00013 0.00002 0.00001 -0.00003 76 H6 .S -0.00398 -0.00295 -0.00295 0.00156 0.00156 77 H6 .S -0.00334 -0.00407 -0.00407 0.00128 0.00128 78 H7 .S -0.00203 0.00056 -0.00680 -0.00504 0.00156 79 H7 .S -0.00658 0.00004 -0.00989 -0.01189 0.00334 80 H8 .S -0.00203 -0.00680 0.00056 0.00156 -0.00504 81 H8 .S -0.00658 -0.00989 0.00004 0.00334 -0.01189 82 H9 .S 0.00146 0.00170 -0.00404 -0.00522 -0.00393 83 H9 .S 0.00318 0.00329 -0.00989 -0.00632 -0.01002 84 H10 .S 0.00146 -0.00404 0.00170 -0.00393 -0.00522 85 H10 .S 0.00318 -0.00989 0.00329 -0.01002 -0.00632 6 7 8 9 10 O O O O O Eigenvalues -- -23.21284 -23.21284 -20.36925 -20.28057 -20.28057 1 N1 .S -0.06010 -0.06010 -0.05553 -0.00709 -0.00709 2 N1 .S 0.28419 0.28419 0.23971 0.03167 0.03167 3 N1 .X -0.00000 0.00000 0.00000 0.00000 -0.00000 4 N1 .Y -0.33944 0.33944 -0.00000 0.02372 -0.02372 5 N1 .Z -0.18261 -0.18261 0.42064 -0.06958 -0.06958 6 N1 .S 0.30177 0.30177 0.29236 -0.04456 -0.04456 7 N1 .X 0.00000 -0.00000 0.00000 0.00000 0.00000 8 N1 .Y -0.15548 0.15548 0.00000 0.08564 -0.08564 9 N1 .Z -0.06536 -0.06536 0.14195 0.02803 0.02803 10 N1 .XX -0.01108 -0.01108 -0.01186 0.00474 0.00474 11 N1 .YY 0.00253 0.00253 -0.00966 0.00184 0.00184 12 N1 .ZZ 0.00058 0.00058 0.02200 0.00295 0.00295 13 N1 .XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 14 N1 .XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 15 N1 .YZ 0.00805 -0.00805 -0.00000 0.00314 -0.00314 16 C2 .S 0.01024 -0.03358 0.00998 0.05605 -0.00307 17 C2 .S -0.04005 0.22303 -0.02215 -0.28760 0.01290 18 C2 .X 0.00000 -0.00000 -0.00000 -0.00000 0.00000 19 C2 .Y 0.07819 -0.25668 0.02954 0.06390 -0.02657 20 C2 .Z 0.00174 0.21645 -0.07358 0.33681 -0.00493 21 C2 .S 0.05941 0.03589 -0.08246 -0.24064 0.17149 22 C2 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 23 C2 .Y -0.04987 0.03721 0.08200 -0.03158 -0.04686 24 C2 .Z -0.14776 0.04544 0.01557 0.07091 -0.02709 25 C2 .XX 0.00014 -0.01490 -0.00489 0.00982 0.00827 26 C2 .YY 0.00299 0.01107 -0.00628 0.00761 0.00985 27 C2 .ZZ 0.00057 -0.00137 -0.00299 -0.00808 0.00916 28 C2 .XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 29 C2 .XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 30 C2 .YZ -0.00226 -0.02331 -0.00241 -0.01144 0.00030 31 C3 .S -0.03358 0.01024 0.00998 -0.00307 0.05605 32 C3 .S 0.22303 -0.04005 -0.02215 0.01290 -0.28760 33 C3 .X 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 34 C3 .Y 0.25668 -0.07819 -0.02954 0.02657 -0.06390 35 C3 .Z 0.21645 0.00174 -0.07358 -0.00493 0.33681 36 C3 .S 0.03589 0.05941 -0.08246 0.17149 -0.24064 37 C3 .X 0.00000 0.00000 -0.00000 -0.00000 -0.00000 38 C3 .Y -0.03721 0.04987 -0.08200 0.04686 0.03158 39 C3 .Z 0.04544 -0.14776 0.01557 -0.02709 0.07091 40 C3 .XX -0.01490 0.00014 -0.00489 0.00827 0.00982 41 C3 .YY 0.01107 0.00299 -0.00628 0.00985 0.00761 42 C3 .ZZ -0.00137 0.00057 -0.00299 0.00916 -0.00808 43 C3 .XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 44 C3 .XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 C3 .YZ 0.02331 0.00226 0.00241 -0.00030 0.01144 46 C4 .S 0.00429 0.00909 -0.00139 0.04747 -0.00977 47 C4 .S 0.00906 -0.03048 -0.00220 -0.26711 0.04374 48 C4 .X 0.00000 -0.00000 0.00000 -0.00000 0.00000 49 C4 .Y 0.00559 0.02748 -0.01671 -0.13766 -0.06208 50 C4 .Z -0.01359 -0.05928 0.01402 -0.31258 0.04848 51 C4 .S -0.24387 0.07953 0.07005 -0.15360 -0.07633 52 C4 .X 0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 C4 .Y 0.05144 -0.12439 0.01434 -0.07012 -0.02943 54 C4 .Z -0.08161 0.01237 0.01528 -0.01532 -0.13931 55 C4 .XX -0.00604 0.00118 0.00234 0.01147 0.00090 56 C4 .YY -0.00672 -0.00050 0.00158 0.01037 -0.00293 57 C4 .ZZ -0.00735 0.00491 0.00194 -0.01324 0.00135 58 C4 .XY -0.00000 0.00000 0.00000 0.00000 -0.00000 59 C4 .XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 60 C4 .YZ 0.00082 0.00022 -0.00024 -0.00632 0.00051 61 C5 .S 0.00909 0.00429 -0.00139 -0.00977 0.04747 62 C5 .S -0.03048 0.00906 -0.00220 0.04374 -0.26711 63 C5 .X 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 C5 .Y -0.02748 -0.00559 0.01671 0.06208 0.13766 65 C5 .Z -0.05928 -0.01359 0.01402 0.04848 -0.31258 66 C5 .S 0.07953 -0.24387 0.07005 -0.07633 -0.15360 67 C5 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 68 C5 .Y 0.12439 -0.05144 -0.01434 0.02943 0.07012 69 C5 .Z 0.01237 -0.08161 0.01528 -0.13931 -0.01532 70 C5 .XX 0.00118 -0.00604 0.00234 0.00090 0.01147 71 C5 .YY -0.00050 -0.00672 0.00158 -0.00293 0.01037 72 C5 .ZZ 0.00491 -0.00735 0.00194 0.00135 -0.01324 73 C5 .XY 0.00000 0.00000 0.00000 0.00000 -0.00000 74 C5 .XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 C5 .YZ -0.00022 -0.00082 0.00024 -0.00051 0.00632 76 H6 .S -0.05133 -0.05133 0.32420 0.00030 0.00030 77 H6 .S -0.04891 -0.04891 0.14531 -0.00511 -0.00511 78 H7 .S 0.00873 -0.03773 -0.01352 0.05609 -0.00222 79 H7 .S 0.05783 -0.07389 -0.03364 0.09945 0.00247 80 H8 .S -0.03773 0.00873 -0.01352 -0.00222 0.05609 81 H8 .S -0.07389 0.05783 -0.03364 0.00247 0.09945 82 H9 .S 0.00095 0.00004 -0.00581 0.05279 -0.00129 83 H9 .S -0.01550 0.03661 -0.01371 0.09288 -0.04364 84 H10 .S 0.00004 0.00095 -0.00581 -0.00129 0.05279 85 H10 .S 0.03661 -0.01550 -0.01371 -0.04364 0.09288 11 12 13 14 15 O O O O O Eigenvalues -- -18.95272 -16.43521 -16.43521 -15.70627 -15.70627 1 N1 .S 0.00577 0.01012 -0.01012 0.00137 0.00137 2 N1 .S 0.01166 -0.01337 0.01337 0.00595 0.00595 3 N1 .X 0.00000 0.00000 0.00000 -0.00000 0.00000 4 N1 .Y -0.00000 -0.07392 -0.07392 0.00756 -0.00756 5 N1 .Z -0.00020 -0.00880 0.00880 0.01726 0.01726 6 N1 .S -0.18072 -0.09977 0.09977 -0.04155 -0.04155 7 N1 .X 0.00000 -0.00000 0.00000 -0.00000 0.00000 8 N1 .Y 0.00000 -0.04565 -0.04565 -0.01798 0.01798 9 N1 .Z 0.04903 0.06414 -0.06414 0.00830 0.00830 10 N1 .XX 0.00751 0.00227 -0.00227 0.00144 0.00144 11 N1 .YY 0.00700 0.00584 -0.00584 0.00233 0.00233 12 N1 .ZZ 0.00607 0.00060 -0.00060 0.00156 0.00156 13 N1 .XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 14 N1 .XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 15 N1 .YZ 0.00000 -0.00140 -0.00140 0.00039 -0.00039 16 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