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 -- -388.53997-275.83519-275.83519-274.59794-274.59794 1 N1 .S 1.00945 0.00412 0.00412 -0.00078 -0.00078 2 N1 .S -0.01331 -0.01185 -0.01185 0.00252 0.00252 3 N1 .X 0.00000 0.00000 -0.00000 0.00000 0.00000 4 N1 .Y 0.00000 -0.01842 0.01842 -0.00000 0.00000 5 N1 .Z 0.00069 0.01204 0.01204 -0.00201 -0.00201 6 N1 .S -0.04851 -0.01203 -0.01203 0.00137 0.00137 7 N1 .X -0.00000 0.00000 -0.00000 0.00000 -0.00000 8 N1 .Y -0.00000 -0.00748 0.00748 0.00036 -0.00036 9 N1 .Z 0.00154 0.00927 0.00927 0.00062 0.00062 10 N1 .XX -0.00605 0.00108 0.00108 0.00037 0.00037 11 N1 .YY -0.00796 -0.00120 -0.00120 0.00038 0.00038 12 N1 .ZZ -0.00956 -0.00048 -0.00048 -0.00070 -0.00070 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 0.00151 -0.00151 -0.00056 0.00056 16 C2 .S 0.00293 1.00906 -0.00088 -0.00085 0.00451 17 C2 .S -0.00966 0.00260 0.00162 0.00178 -0.01483 18 C2 .X -0.00000 0.00000 -0.00000 0.00000 0.00000 19 C2 .Y 0.01295 -0.00035 -0.00154 -0.00078 0.00638 20 C2 .Z -0.00952 0.00303 0.00045 -0.00029 0.02209 21 C2 .S 0.00182 -0.04259 0.00981 0.00417 -0.00037 22 C2 .X -0.00000 0.00000 -0.00000 0.00000 0.00000 23 C2 .Y -0.00186 -0.00610 -0.00626 -0.00091 -0.00170 24 C2 .Z -0.00148 0.00133 -0.00356 -0.00176 0.00248 25 C2 .XX 0.00090 -0.00707 -0.00012 0.00005 0.00070 26 C2 .YY -0.00097 -0.00967 -0.00069 -0.00028 0.00057 27 C2 .ZZ 0.00011 -0.00897 0.00046 -0.00008 -0.00156 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 0.00169 -0.00069 -0.00017 -0.00074 -0.00120 31 C3 .S 0.00293 -0.00088 1.00906 0.00451 -0.00085 32 C3 .S -0.00966 0.00162 0.00260 -0.01483 0.00178 33 C3 .X 0.00000 -0.00000 0.00000 0.00000 -0.00000 34 C3 .Y -0.01295 0.00154 0.00035 -0.00638 0.00078 35 C3 .Z -0.00952 0.00045 0.00303 0.02209 -0.00029 36 C3 .S 0.00182 0.00981 -0.04259 -0.00037 0.00417 37 C3 .X -0.00000 -0.00000 0.00000 0.00000 0.00000 38 C3 .Y 0.00186 0.00626 0.00610 0.00170 0.00091 39 C3 .Z -0.00148 -0.00356 0.00133 0.00248 -0.00176 40 C3 .XX 0.00090 -0.00012 -0.00707 0.00070 0.00005 41 C3 .YY -0.00097 -0.00069 -0.00967 0.00057 -0.00028 42 C3 .ZZ 0.00011 0.00046 -0.00897 -0.00156 -0.00008 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 -0.00169 0.00017 0.00069 0.00120 0.00074 46 C4 .S -0.00061 0.00457 -0.00052 0.00404 1.00959 47 C4 .S 0.00143 -0.01443 0.00163 -0.01295 0.00226 48 C4 .X 0.00000 -0.00000 -0.00000 0.00000 -0.00000 49 C4 .Y -0.00061 -0.00727 -0.00048 0.02141 0.00060 50 C4 .Z 0.00052 -0.02151 0.00026 0.00070 -0.00118 51 C4 .S 0.00064 -0.00344 -0.00296 -0.00258 -0.05392 52 C4 .X 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 53 C4 .Y 0.00043 -0.00096 -0.00025 0.00243 0.00089 54 C4 .Z -0.00052 -0.00253 -0.00390 -0.00013 0.00000 55 C4 .XX 0.00004 0.00079 0.00016 0.00074 -0.00705 56 C4 .YY 0.00018 0.00061 -0.00037 -0.00209 -0.00917 57 C4 .ZZ -0.00060 -0.00152 -0.00001 0.00064 -0.00959 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 0.00021 -0.00081 0.00053 0.00021 0.00090 61 C5 .S -0.00061 -0.00052 0.00457 1.00959 0.00404 62 C5 .S 0.00143 0.00163 -0.01443 0.00226 -0.01295 63 C5 .X 0.00000 0.00000 -0.00000 0.00000 -0.00000 64 C5 .Y 0.00061 0.00048 0.00727 -0.00060 -0.02141 65 C5 .Z 0.00052 0.00026 -0.02151 -0.00118 0.00070 66 C5 .S 0.00064 -0.00296 -0.00344 -0.05392 -0.00258 67 C5 .X -0.00000 0.00000 -0.00000 0.00000 -0.00000 68 C5 .Y -0.00043 0.00025 0.00096 -0.00089 -0.00243 69 C5 .Z -0.00052 -0.00390 -0.00253 0.00000 -0.00013 70 C5 .XX 0.00004 0.00016 0.00079 -0.00705 0.00074 71 C5 .YY 0.00018 -0.00037 0.00061 -0.00917 -0.00209 72 C5 .ZZ -0.00060 -0.00001 -0.00152 -0.00959 0.00064 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 -0.00021 -0.00053 0.00081 -0.00090 -0.00021 76 H6 .S -0.01429 0.00207 0.00207 -0.00177 -0.00177 77 H6 .S -0.00159 0.00066 0.00066 -0.00283 -0.00283 78 H7 .S 0.00129 -0.01766 -0.00080 -0.00107 0.00233 79 H7 .S 0.00317 -0.00331 0.00029 -0.00184 0.00427 80 H8 .S 0.00129 -0.00080 -0.01766 0.00233 -0.00107 81 H8 .S 0.00317 0.00029 -0.00331 0.00427 -0.00184 82 H9 .S -0.00074 0.00220 -0.00099 0.00195 -0.01808 83 H9 .S -0.00163 0.00420 -0.00278 0.00317 -0.00490 84 H10 .S -0.00074 -0.00099 0.00220 -0.01808 0.00195 85 H10 .S -0.00163 -0.00278 0.00420 -0.00490 0.00317 6 7 8 9 10 O O O O O Eigenvalues -- -23.50046 -23.50046 -20.53864 -20.66161 -20.66161 1 N1 .S -0.05637 -0.05637 -0.05245 -0.00923 -0.00923 2 N1 .S 0.26260 0.26260 0.22476 0.02780 0.02780 3 N1 .X -0.00000 -0.00000 0.00000 0.00000 0.00000 4 N1 .Y -0.35075 0.35075 -0.00000 -0.02798 0.02798 5 N1 .Z -0.18410 -0.18410 0.42616 -0.01640 -0.01640 6 N1 .S 0.27851 0.27851 0.25368 -0.01198 -0.01198 7 N1 .X -0.00000 -0.00000 -0.00000 0.00000 0.00000 8 N1 .Y -0.17690 0.17690 0.00000 -0.02986 0.02986 9 N1 .Z -0.08547 -0.08547 0.18589 0.02555 0.02555 10 N1 .XX -0.01164 -0.01164 -0.01241 0.00411 0.00411 11 N1 .YY 0.00152 0.00152 -0.01153 0.00440 0.00440 12 N1 .ZZ -0.00224 -0.00224 0.02405 -0.01038 -0.01038 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 0.00916 -0.00916 0.00000 -0.01008 0.01008 16 C2 .S 0.01134 -0.03169 0.01197 -0.00923 0.05225 17 C2 .S -0.03262 0.20057 -0.03934 0.01751 -0.25917 18 C2 .X 0.00000 -0.00000 -0.00000 0.00000 -0.00000 19 C2 .Y 0.02690 -0.25430 0.04744 -0.02483 0.06726 20 C2 .Z -0.02759 0.22031 -0.03267 -0.00800 0.35358 21 C2 .S -0.00522 0.02874 -0.06458 0.12156 -0.19534 22 C2 .X -0.00000 0.00000 0.00000 0.00000 -0.00000 23 C2 .Y 0.00327 -0.00349 0.02718 -0.05931 -0.01489 24 C2 .Z -0.03013 0.06350 -0.01282 -0.03304 0.10809 25 C2 .XX -0.00025 -0.01574 0.00313 -0.00027 0.01194 26 C2 .YY 0.01465 0.00996 -0.00998 -0.00118 0.01316 27 C2 .ZZ -0.00711 -0.00340 0.01133 -0.00026 -0.00536 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 0.00050 -0.02406 -0.00374 -0.00066 -0.01244 31 C3 .S -0.03169 0.01134 0.01197 0.05225 -0.00923 32 C3 .S 0.20057 -0.03262 -0.03934 -0.25917 0.01751 33 C3 .X 0.00000 -0.00000 0.00000 0.00000 -0.00000 34 C3 .Y 0.25430 -0.02690 -0.04744 -0.06726 0.02483 35 C3 .Z 0.22031 -0.02759 -0.03267 0.35358 -0.00800 36 C3 .S 0.02874 -0.00522 -0.06458 -0.19534 0.12156 37 C3 .X -0.00000 0.00000 0.00000 0.00000 -0.00000 38 C3 .Y 0.00349 -0.00327 -0.02718 0.01489 0.05931 39 C3 .Z 0.06350 -0.03013 -0.01282 0.10809 -0.03304 40 C3 .XX -0.01574 -0.00025 0.00313 0.01194 -0.00027 41 C3 .YY 0.00996 0.01465 -0.00998 0.01316 -0.00118 42 C3 .ZZ -0.00340 -0.00711 0.01133 -0.00536 -0.00026 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 0.02406 -0.00050 0.00374 0.01244 0.00066 46 C4 .S 0.00787 0.00972 -0.00547 -0.01071 0.04328 47 C4 .S -0.01557 -0.02592 0.01337 0.02955 -0.23496 48 C4 .X 0.00000 0.00000 -0.00000 -0.00000 -0.00000 49 C4 .Y 0.01438 -0.01165 0.00545 -0.03051 -0.14504 50 C4 .Z -0.01969 -0.02719 0.01462 -0.00563 -0.32487 51 C4 .S -0.08939 0.03250 0.04371 -0.03296 -0.13199 52 C4 .X 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 53 C4 .Y 0.02882 -0.03946 0.00435 -0.00531 -0.06443 54 C4 .Z -0.03713 0.01486 0.02129 -0.06744 -0.06430 55 C4 .XX 0.00063 -0.00118 0.00056 0.00200 0.01259 56 C4 .YY 0.00056 -0.00359 0.00071 -0.00792 0.01375 57 C4 .ZZ 0.00039 0.00889 -0.00224 -0.00033 -0.01125 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 -0.00004 -0.00401 0.00136 0.00985 -0.00749 61 C5 .S 0.00972 0.00787 -0.00547 0.04328 -0.01071 62 C5 .S -0.02592 -0.01557 0.01337 -0.23496 0.02955 63 C5 .X 0.00000 0.00000 -0.00000 0.00000 -0.00000 64 C5 .Y 0.01165 -0.01438 -0.00545 0.14504 0.03051 65 C5 .Z -0.02719 -0.01969 0.01462 -0.32487 -0.00563 66 C5 .S 0.03250 -0.08939 0.04371 -0.13199 -0.03296 67 C5 .X 0.00000 0.00000 -0.00000 -0.00000 0.00000 68 C5 .Y 0.03946 -0.02882 -0.00435 0.06443 0.00531 69 C5 .Z 0.01486 -0.03713 0.02129 -0.06430 -0.06744 70 C5 .XX -0.00118 0.00063 0.00056 0.01259 0.00200 71 C5 .YY -0.00359 0.00056 0.00071 0.01375 -0.00792 72 C5 .ZZ 0.00889 0.00039 -0.00224 -0.01125 -0.00033 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 0.00401 0.00004 -0.00136 0.00749 -0.00985 76 H6 .S -0.02603 -0.02603 0.31324 -0.02416 -0.02416 77 H6 .S -0.05467 -0.05467 0.13956 -0.04721 -0.04721 78 H7 .S 0.01722 -0.02208 -0.01149 -0.00552 0.02132 79 H7 .S 0.04079 -0.06668 -0.01451 0.00747 0.07414 80 H8 .S -0.02208 0.01722 -0.01149 0.02132 -0.00552 81 H8 .S -0.06668 0.04079 -0.01451 0.07414 0.00747 82 H9 .S 0.00527 0.01720 -0.00567 -0.02007 0.01960 83 H9 .S -0.00336 0.04267 -0.01227 -0.05876 0.06902 84 H10 .S 0.01720 0.00527 -0.00567 0.01960 -0.02007 85 H10 .S 0.04267 -0.00336 -0.01227 0.06902 -0.05876 11 12 13 14 15 O O O O O Eigenvalues -- -19.41309 -16.68042 -16.68042 -15.95419 -15.95419 1 N1 .S 0.01061 0.01237 -0.01237 0.00678 0.00678 2 N1 .S -0.02025 -0.03032 0.03032 -0.01521 -0.01521 3 N1 .X -0.00000 -0.00000 -0.00000 -0.00000 0.00000 4 N1 .Y -0.00000 -0.03673 -0.03673 -0.01534 0.01534 5 N1 .Z 0.02678 0.02301 -0.02301 0.01135 0.01135 6 N1 .S -0.11462 -0.08438 0.08438 -0.05072 -0.05072 7 N1 .X -0.00000 0.00000 0.00000 -0.00000 0.00000 8 N1 .Y 0.00000 -0.02541 -0.02541 -0.02137 0.02137 9 N1 .Z 0.04140 0.01737 -0.01737 0.00404 0.00404 10 N1 .XX 0.00031 0.00131 -0.00131 -0.00095 -0.00095 11 N1 .YY 0.00134 0.01318 -0.01318 -0.00099 -0.00099 12 N1 .ZZ 0.00428 -0.00716 0.00716 0.00501 0.00501 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 0.00171 0.00171 -0.00273 0.00273 16 C2 .S 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