Entering Gaussian System Standard orientation: ------------------------------------------------------- 1 8 0 0.000000 0.000000 1.154745 2 6 0 0.000000 1.089502 0.346428 3 6 0 0.000000 -1.089502 0.346428 4 6 0 0.000000 0.716333 -0.955312 5 6 0 0.000000 -0.716333 -0.955312 6 1 0 0.000000 2.044876 0.847423 7 1 0 0.000000 -2.044876 0.847423 8 1 0 0.000000 1.372873 -1.813097 9 1 0 0.000000 -1.372873 -1.813097 ------------------------------------------------------- AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 5.4846716600e+03 1.8310744300e-03 8.2523494600e+02 1.3950172200e-02 1.8804695800e+02 6.8445078100e-02 5.2964500000e+01 2.3271433600e-01 1.6897570400e+01 4.7019289800e-01 5.7996353400e+00 3.5852085300e-01 Atom O1 Shell 2 SP 3 1.5539616250e+01 -1.1077754950e-01 7.0874268230e-02 3.5999335860e+00 -1.4802626270e-01 3.3975283910e-01 1.0137617500e+00 1.1307670150e+00 7.2715857730e-01 Atom O1 Shell 3 SP 1 2.7000582260e-01 1.0000000000e+00 1.0000000000e+00 Atom O1 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -518.84906-277.09158-277.09158-275.27285-275.27285 1 O1 .S 1.01132 0.00324 0.00324 -0.00057 -0.00057 2 O1 .S -0.02855 -0.00910 -0.00910 0.00240 0.00240 3 O1 .X 0.00000 -0.00000 0.00000 0.00000 0.00000 4 O1 .Y -0.00000 -0.01663 0.01663 -0.00031 0.00031 5 O1 .Z -0.00353 0.01283 0.01283 -0.00350 -0.00350 6 O1 .S -0.04504 -0.00916 -0.00916 -0.00023 -0.00023 7 O1 .X 0.00000 -0.00000 0.00000 0.00000 0.00000 8 O1 .Y -0.00000 -0.00843 0.00843 0.00082 -0.00082 9 O1 .Z -0.00340 0.00973 0.00973 -0.00196 -0.00196 10 O1 .XX -0.00695 0.00145 0.00145 0.00050 0.00050 11 O1 .YY -0.00853 -0.00071 -0.00071 0.00046 0.00046 12 O1 .ZZ -0.00744 -0.00107 -0.00107 -0.00010 -0.00010 13 O1 .XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 14 O1 .XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 15 O1 .YZ 0.00000 0.00205 -0.00205 -0.00053 0.00053 16 C2 .S 0.00192 1.00877 -0.00076 -0.00075 0.00464 17 C2 .S -0.00559 0.00424 0.00111 0.00168 -0.01543 18 C2 .X -0.00000 0.00000 -0.00000 -0.00000 -0.00000 19 C2 .Y 0.00867 -0.00235 -0.00113 -0.00029 0.00613 20 C2 .Z -0.00660 0.00452 0.00042 -0.00042 0.02243 21 C2 .S 0.00137 -0.04321 0.00959 0.00224 0.00012 22 C2 .X -0.00000 0.00000 -0.00000 -0.00000 -0.00000 23 C2 .Y -0.00075 -0.00513 -0.00592 0.00042 -0.00166 24 C2 .Z -0.00210 0.00407 -0.00426 -0.00174 0.00107 25 C2 .XX 0.00086 -0.00713 -0.00017 0.00008 0.00069 26 C2 .YY -0.00096 -0.00941 -0.00078 -0.00030 0.00073 27 C2 .ZZ -0.00010 -0.00892 0.00051 -0.00015 -0.00148 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 0.00195 -0.00085 -0.00027 -0.00075 -0.00119 31 C3 .S 0.00192 -0.00076 1.00877 0.00464 -0.00075 32 C3 .S -0.00559 0.00111 0.00424 -0.01543 0.00168 33 C3 .X -0.00000 -0.00000 0.00000 -0.00000 -0.00000 34 C3 .Y -0.00867 0.00113 0.00235 -0.00613 0.00029 35 C3 .Z -0.00660 0.00042 0.00452 0.02243 -0.00042 36 C3 .S 0.00137 0.00959 -0.04321 0.00012 0.00224 37 C3 .X -0.00000 0.00000 -0.00000 -0.00000 0.00000 38 C3 .Y 0.00075 0.00592 0.00513 0.00166 -0.00042 39 C3 .Z -0.00210 -0.00426 0.00407 0.00107 -0.00174 40 C3 .XX 0.00086 -0.00017 -0.00713 0.00069 0.00008 41 C3 .YY -0.00096 -0.00078 -0.00941 0.00073 -0.00030 42 C3 .ZZ -0.00010 0.00051 -0.00892 -0.00148 -0.00015 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 -0.00195 0.00027 0.00085 0.00119 0.00075 46 C4 .S -0.00031 0.00479 -0.00041 0.00390 1.00962 47 C4 .S 0.00072 -0.01476 0.00139 -0.01264 0.00245 48 C4 .X -0.00000 -0.00000 -0.00000 0.00000 -0.00000 49 C4 .Y -0.00060 -0.00656 -0.00002 0.02106 0.00037 50 C4 .Z 0.00020 -0.02199 -0.00004 0.00084 -0.00116 51 C4 .S -0.00168 -0.00078 -0.00383 -0.00116 -0.05560 52 C4 .X 0.00000 -0.00000 0.00000 -0.00000 0.00000 53 C4 .Y -0.00073 0.00006 0.00029 0.00172 0.00121 54 C4 .Z -0.00064 -0.00170 -0.00495 0.00052 -0.00054 55 C4 .XX -0.00004 0.00077 0.00020 0.00070 -0.00707 56 C4 .YY 0.00005 0.00064 -0.00035 -0.00215 -0.00924 57 C4 .ZZ -0.00044 -0.00139 -0.00002 0.00062 -0.00963 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 0.00001 -0.00075 0.00053 0.00023 0.00091 61 C5 .S -0.00031 -0.00041 0.00479 1.00962 0.00390 62 C5 .S 0.00072 0.00139 -0.01476 0.00245 -0.01264 63 C5 .X -0.00000 -0.00000 -0.00000 0.00000 -0.00000 64 C5 .Y 0.00060 0.00002 0.00656 -0.00037 -0.02106 65 C5 .Z 0.00020 -0.00004 -0.02199 -0.00116 0.00084 66 C5 .S -0.00168 -0.00383 -0.00078 -0.05560 -0.00116 67 C5 .X 0.00000 0.00000 -0.00000 0.00000 0.00000 68 C5 .Y 0.00073 -0.00029 -0.00006 -0.00121 -0.00172 69 C5 .Z -0.00064 -0.00495 -0.00170 -0.00054 0.00052 70 C5 .XX -0.00004 0.00020 0.00077 -0.00707 0.00070 71 C5 .YY 0.00005 -0.00035 0.00064 -0.00924 -0.00215 72 C5 .ZZ -0.00044 -0.00002 -0.00139 -0.00963 0.00062 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 -0.00001 -0.00053 0.00075 -0.00091 -0.00023 76 H6 .S 0.00143 -0.01747 -0.00079 -0.00089 0.00255 77 H6 .S 0.00245 -0.00403 0.00053 -0.00183 0.00438 78 H7 .S 0.00143 -0.00079 -0.01747 0.00255 -0.00089 79 H7 .S 0.00245 0.00053 -0.00403 0.00438 -0.00183 80 H8 .S -0.00024 0.00239 -0.00090 0.00195 -0.01819 81 H8 .S -0.00013 0.00411 -0.00305 0.00327 -0.00488 82 H9 .S -0.00024 -0.00090 0.00239 -0.01819 0.00195 83 H9 .S -0.00013 -0.00305 0.00411 -0.00488 0.00327 6 7 8 9 10 O O O O O Eigenvalues -- -26.39689 -26.39689 -21.70531 -21.70531 -19.91911 1 O1 .S -0.05704 -0.05704 -0.00460 -0.00460 0.00857 2 O1 .S 0.27085 0.27085 0.02125 0.02125 -0.01614 3 O1 .X -0.00000 0.00000 -0.00000 -0.00000 -0.00000 4 O1 .Y 0.37200 -0.37200 0.02413 -0.02413 -0.00000 5 O1 .Z -0.22475 -0.22475 -0.02958 -0.02958 0.03189 6 O1 .S 0.24020 0.24020 -0.02157 -0.02157 -0.07864 7 O1 .X -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 8 O1 .Y 0.17785 -0.17785 0.01005 -0.01005 0.00000 9 O1 .Z -0.13211 -0.13211 -0.01437 -0.01437 0.03527 10 O1 .XX -0.00869 -0.00869 0.00579 0.00579 0.00095 11 O1 .YY 0.00037 0.00037 0.00533 0.00533 0.00321 12 O1 .ZZ 0.01007 0.01007 -0.00386 -0.00386 0.00192 13 O1 .XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 14 O1 .XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 O1 .YZ -0.01857 0.01857 0.00884 -0.00884 0.00000 16 C2 .S -0.02911 0.01295 0.05741 -0.00930 0.01115 17 C2 .S 0.16971 -0.03343 -0.27159 0.02042 -0.02109 18 C2 .X -0.00000 -0.00000 0.00000 0.00000 -0.00000 19 C2 .Y -0.24548 0.03430 0.06711 -0.02466 -0.01502 20 C2 .Z 0.20228 -0.03441 0.34932 -0.00981 0.04143 21 C2 .S 0.04277 -0.03234 -0.19543 0.08187 -0.01499 22 C2 .X -0.00000 0.00000 -0.00000 0.00000 -0.00000 23 C2 .Y -0.01827 0.02394 -0.00854 -0.03096 -0.02954 24 C2 .Z 0.03701 -0.03809 0.08810 -0.03813 0.02348 25 C2 .XX -0.01704 0.00089 0.01229 0.00035 -0.00100 26 C2 .YY 0.01411 0.01605 0.01531 -0.00234 0.00598 27 C2 .ZZ -0.00109 -0.00991 -0.00472 -0.00089 0.00299 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 -0.03061 0.00295 -0.01223 -0.00039 0.01305 31 C3 .S 0.01295 -0.02911 -0.00930 0.05741 0.01115 32 C3 .S -0.03343 0.16971 0.02042 -0.27159 -0.02109 33 C3 .X 0.00000 0.00000 0.00000 -0.00000 -0.00000 34 C3 .Y -0.03430 0.24548 0.02466 -0.06711 0.01502 35 C3 .Z -0.03441 0.20228 -0.00981 0.34932 0.04143 36 C3 .S -0.03234 0.04277 0.08187 -0.19543 -0.01499 37 C3 .X 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 38 C3 .Y -0.02394 0.01827 0.03096 0.00854 0.02954 39 C3 .Z -0.03809 0.03701 -0.03813 0.08810 0.02348 40 C3 .XX 0.00089 -0.01704 0.00035 0.01229 -0.00100 41 C3 .YY 0.01605 0.01411 -0.00234 0.01531 0.00598 42 C3 .ZZ -0.00991 -0.00109 -0.00089 -0.00472 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 -0.00295 0.03061 0.00039 0.01223 -0.01305 46 C4 .S 0.00944 0.00755 0.04441 -0.01110 -0.04181 47 C4 .S -0.02415 -0.01630 -0.23459 0.02844 0.22718 48 C4 .X -0.00000 -0.00000 0.00000 0.00000 0.00000 49 C4 .Y -0.01060 0.01427 -0.13850 -0.03122 -0.35870 50 C4 .Z -0.02888 -0.01848 -0.32868 -0.00435 -0.05471 51 C4 .S -0.00160 -0.07059 -0.15106 -0.01482 0.16202 52 C4 .X 0.00000 -0.00000 0.00000 -0.00000 0.00000 53 C4 .Y -0.03263 0.01172 -0.05753 -0.01939 -0.10675 54 C4 .Z 0.00165 -0.02265 -0.07187 -0.05422 -0.04606 55 C4 .XX -0.00024 0.00057 0.01297 0.00186 -0.01168 56 C4 .YY -0.00351 0.00063 0.01441 -0.00817 0.01298 57 C4 .ZZ 0.00753 0.00014 -0.01186 -0.00007 -0.01357 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 -0.00380 0.00066 -0.00701 0.00993 -0.00267 61 C5 .S 0.00755 0.00944 -0.01110 0.04441 -0.04181 62 C5 .S -0.01630 -0.02415 0.02844 -0.23459 0.22718 63 C5 .X -0.00000 0.00000 -0.00000 0.00000 0.00000 64 C5 .Y -0.01427 0.01060 0.03122 0.13850 0.35870 65 C5 .Z -0.01848 -0.02888 -0.00435 -0.32868 -0.05471 66 C5 .S -0.07059 -0.00160 -0.01482 -0.15106 0.16202 67 C5 .X 0.00000 -0.00000 0.00000 0.00000 0.00000 68 C5 .Y -0.01172 0.03263 0.01939 0.05753 0.10675 69 C5 .Z -0.02265 0.00165 -0.05422 -0.07187 -0.04606 70 C5 .XX 0.00057 -0.00024 0.00186 0.01297 -0.01168 71 C5 .YY 0.00063 -0.00351 -0.00817 0.01441 0.01298 72 C5 .ZZ 0.00014 0.00753 -0.00007 -0.01186 -0.01357 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 -0.00066 0.00380 -0.00993 0.00701 0.00267 76 H6 .S -0.02136 0.01979 0.02454 -0.00499 0.02069 77 H6 .S -0.05320 0.03862 0.07330 0.00174 0.04853 78 H7 .S 0.01979 -0.02136 -0.00499 0.02454 0.02069 79 H7 .S 0.03862 -0.05320 0.00174 0.07330 0.04853 80 H8 .S 0.01636 0.00542 0.01941 -0.01985 -0.02063 81 H8 .S 0.03722 0.00423 0.06476 -0.05041 -0.06442 82 H9 .S 0.00542 0.01636 -0.01985 0.01941 -0.02063 83 H9 .S 0.00423 0.03722 -0.05041 0.06476 -0.06442 11 12 13 14 15 O O O O O Eigenvalues -- -17.57935 -17.19546 -17.19546 -16.63222 -16.63222 1 O1 .S -0.08644 0.01199 0.01199 0.00559 0.00559 2 O1 .S 0.32261 -0.02633 -0.02633 -0.01439 -0.01439 3 O1 .X 0.00000 0.00000 -0.00000 -0.00000 0.00000 4 O1 .Y -0.00000 0.03091 -0.03091 -0.01610 0.01610 5 O1 .Z 0.51118 0.01859 0.01859 0.02068 0.02068 6 O1 .S 0.43979 -0.07460 -0.07460 -0.03586 -0.03586 7 O1 .X 0.00000 0.00000 -0.00000 -0.00000 0.00000 8 O1 .Y 0.00000 0.02247 -0.02247 -0.01297 0.01297 9 O1 .Z 0.32742 0.00657 0.00657 0.01974 0.01974 10 O1 .XX 0.00052 0.00111 0.00111 -0.00096 -0.00096 11 O1 .YY 0.00545 0.01367 0.01367 -0.00036 -0.00036 12 O1 .ZZ -0.03348 -0.00450 -0.00450 0.00249 0.00249 13 O1 .XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 O1 .XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 15 O1 .YZ 0.00000 -0.00087 0.00087 -0.00202 0.00202 16 C2 .S 0.01645 -0.00609 -0.05627 -0.01305 0.00551 17 C2 .S -0.06010 0.01603 0.23526 0.04128 -0.01113 18 C2 .X 0.00000 0.00000 0.00000 -0.00000 0.00000 19 C2 .Y 0.07386 -0.01865 0.33702 -0.02710 -0.00215 20 C2 .Z -0.05069 0.01639 0.18611 -0.03463 0.01575 21 C2 .S -0.06716 0.03691 0.21689 0.05882 -0.04128 22 C2 .X -0.00000 -0.00000 0.00000 0.00000 -0.00000 23 C2 .Y 0.01889 -0.01160 0.10848 -0.00933 -0.00543 24 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