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 -- -518.78833-276.94951-276.94951-275.14036-275.14036 1 O1 .S 1.01050 0.00208 0.00208 -0.00038 -0.00038 2 O1 .S -0.02649 -0.00186 -0.00186 0.00015 0.00015 3 O1 .X -0.00000 0.00000 0.00000 0.00000 0.00000 4 O1 .Y 0.00000 0.01213 -0.01213 0.00033 -0.00033 5 O1 .Z -0.00077 0.00859 0.00859 -0.00514 -0.00514 6 O1 .S -0.02905 -0.00792 -0.00792 0.00123 0.00123 7 O1 .X -0.00000 0.00000 0.00000 -0.00000 0.00000 8 O1 .Y -0.00000 0.01579 -0.01579 -0.00046 0.00046 9 O1 .Z -0.00739 0.01093 0.01093 -0.00743 -0.00743 10 O1 .XX -0.00955 0.00059 0.00059 -0.00013 -0.00013 11 O1 .YY -0.00934 0.00018 0.00018 -0.00009 -0.00009 12 O1 .ZZ -0.00941 0.00030 0.00030 -0.00008 -0.00008 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 -0.00021 0.00021 -0.00003 0.00003 16 C2 .S 0.00146 -0.00017 1.00894 -0.00038 0.00394 17 C2 .S 0.00115 0.00161 -0.00109 -0.00032 0.00083 18 C2 .X 0.00000 -0.00000 -0.00000 -0.00000 0.00000 19 C2 .Y 0.00536 -0.00080 -0.00285 -0.00519 0.00925 20 C2 .Z -0.00303 -0.00123 -0.00689 -0.00135 0.02081 21 C2 .S -0.00884 -0.01290 0.01905 0.01227 -0.04901 22 C2 .X 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 23 C2 .Y 0.01446 0.00733 -0.01426 -0.01590 0.02805 24 C2 .Z -0.00322 0.00051 -0.02202 -0.00215 0.04533 25 C2 .XX -0.00041 -0.00085 -0.00571 0.00086 -0.00329 26 C2 .YY -0.00071 -0.00071 -0.00565 0.00089 -0.00327 27 C2 .ZZ -0.00060 -0.00072 -0.00561 0.00085 -0.00364 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 0.00021 -0.00000 -0.00004 0.00002 -0.00014 31 C3 .S 0.00146 1.00894 -0.00017 0.00394 -0.00038 32 C3 .S 0.00115 -0.00109 0.00161 0.00083 -0.00032 33 C3 .X 0.00000 -0.00000 0.00000 0.00000 0.00000 34 C3 .Y -0.00536 0.00285 0.00080 -0.00925 0.00519 35 C3 .Z -0.00303 -0.00689 -0.00123 0.02081 -0.00135 36 C3 .S -0.00884 0.01905 -0.01290 -0.04901 0.01227 37 C3 .X 0.00000 -0.00000 0.00000 0.00000 -0.00000 38 C3 .Y -0.01446 0.01426 -0.00733 -0.02805 0.01590 39 C3 .Z -0.00322 -0.02202 0.00051 0.04533 -0.00215 40 C3 .XX -0.00041 -0.00571 -0.00085 -0.00329 0.00086 41 C3 .YY -0.00071 -0.00565 -0.00071 -0.00327 0.00089 42 C3 .ZZ -0.00060 -0.00561 -0.00072 -0.00364 0.00085 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 -0.00021 0.00004 0.00000 0.00014 -0.00002 46 C4 .S -0.00035 -0.00028 0.00492 0.00342 1.00933 47 C4 .S -0.00067 0.00057 -0.00146 0.00189 -0.00456 48 C4 .X 0.00000 0.00000 -0.00000 -0.00000 0.00000 49 C4 .Y -0.00116 -0.00189 -0.00401 0.01727 -0.00247 50 C4 .Z 0.00153 0.00594 -0.02452 -0.00269 0.00700 51 C4 .S 0.00260 0.01112 -0.05366 -0.04568 0.03873 52 C4 .X 0.00000 0.00000 -0.00000 -0.00000 0.00000 53 C4 .Y -0.00548 -0.00479 -0.00527 0.04604 -0.02039 54 C4 .Z 0.00547 0.01575 -0.05632 -0.01539 0.03189 55 C4 .XX -0.00002 0.00061 -0.00240 -0.00167 -0.00657 56 C4 .YY 0.00002 0.00059 -0.00233 -0.00204 -0.00652 57 C4 .ZZ 0.00006 0.00055 -0.00266 -0.00163 -0.00645 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 -0.00002 -0.00012 0.00000 0.00003 61 C5 .S -0.00035 0.00492 -0.00028 1.00933 0.00342 62 C5 .S -0.00067 -0.00146 0.00057 -0.00456 0.00189 63 C5 .X 0.00000 -0.00000 0.00000 0.00000 0.00000 64 C5 .Y 0.00116 0.00401 0.00189 0.00247 -0.01727 65 C5 .Z 0.00153 -0.02452 0.00594 0.00700 -0.00269 66 C5 .S 0.00260 -0.05366 0.01112 0.03873 -0.04568 67 C5 .X 0.00000 -0.00000 0.00000 0.00000 -0.00000 68 C5 .Y 0.00548 0.00527 0.00479 0.02039 -0.04604 69 C5 .Z 0.00547 -0.05632 0.01575 0.03189 -0.01539 70 C5 .XX -0.00002 -0.00240 0.00061 -0.00657 -0.00167 71 C5 .YY 0.00002 -0.00233 0.00059 -0.00652 -0.00204 72 C5 .ZZ 0.00006 -0.00266 0.00055 -0.00645 -0.00163 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 0.00012 0.00002 -0.00003 -0.00000 76 H6 .S -0.00080 -0.00041 -0.00789 0.00163 -0.00540 77 H6 .S -0.00301 -0.00253 -0.01217 0.00385 -0.01217 78 H7 .S -0.00080 -0.00789 -0.00041 -0.00540 0.00163 79 H7 .S -0.00301 -0.01217 -0.00253 -0.01217 0.00385 80 H8 .S 0.00100 0.00162 -0.00431 -0.00381 -0.00516 81 H8 .S 0.00246 0.00317 -0.00971 -0.00986 -0.00635 82 H9 .S 0.00100 -0.00431 0.00162 -0.00516 -0.00381 83 H9 .S 0.00246 -0.00971 0.00317 -0.00635 -0.00986 6 7 8 9 10 O O O O O Eigenvalues -- -26.18323 -26.18323 -21.44988 -21.44988 -19.38657 1 O1 .S -0.05841 -0.05841 -0.00562 -0.00562 0.00384 2 O1 .S 0.27511 0.27511 0.02129 0.02129 0.00709 3 O1 .X -0.00000 -0.00000 -0.00000 -0.00000 0.00000 4 O1 .Y -0.37097 0.37097 0.01772 -0.01772 -0.00000 5 O1 .Z -0.22696 -0.22696 -0.04223 -0.04223 -0.01010 6 O1 .S 0.25292 0.25292 -0.00190 -0.00190 -0.08590 7 O1 .X 0.00000 0.00000 0.00000 0.00000 0.00000 8 O1 .Y -0.17643 0.17643 0.04951 -0.04951 0.00000 9 O1 .Z -0.12254 -0.12254 -0.00365 -0.00365 0.00856 10 O1 .XX -0.01008 -0.01008 0.00309 0.00309 0.01076 11 O1 .YY -0.00243 -0.00243 0.00008 0.00008 0.00996 12 O1 .ZZ 0.01099 0.01099 -0.00001 -0.00001 0.00934 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 0.01861 -0.01861 0.00371 -0.00371 0.00000 16 C2 .S 0.01003 -0.02897 0.05913 -0.00353 0.01237 17 C2 .S -0.03770 0.17878 -0.28962 0.02155 -0.02443 18 C2 .X 0.00000 -0.00000 -0.00000 0.00000 0.00000 19 C2 .Y 0.07149 -0.25263 0.05615 -0.03394 0.06909 20 C2 .Z 0.00610 0.20275 0.33690 -0.00916 0.05020 21 C2 .S 0.06444 0.03512 -0.24312 0.10967 -0.03064 22 C2 .X -0.00000 0.00000 0.00000 -0.00000 0.00000 23 C2 .Y -0.04048 0.01772 -0.02034 -0.00641 -0.03574 24 C2 .Z -0.14574 0.02845 0.06034 -0.01851 0.05478 25 C2 .XX 0.00130 -0.01679 0.00964 0.00744 -0.00230 26 C2 .YY 0.00439 0.01377 0.01047 0.00924 -0.00250 27 C2 .ZZ 0.00345 -0.00031 -0.00789 0.00834 0.00087 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 -0.00412 -0.03045 -0.01152 0.00049 0.00181 31 C3 .S -0.02897 0.01003 -0.00353 0.05913 0.01237 32 C3 .S 0.17878 -0.03770 0.02155 -0.28962 -0.02443 33 C3 .X 0.00000 -0.00000 -0.00000 0.00000 0.00000 34 C3 .Y 0.25263 -0.07149 0.03394 -0.05615 -0.06909 35 C3 .Z 0.20275 0.00610 -0.00916 0.33690 0.05020 36 C3 .S 0.03512 0.06444 0.10967 -0.24312 -0.03064 37 C3 .X 0.00000 0.00000 -0.00000 -0.00000 -0.00000 38 C3 .Y -0.01772 0.04048 0.00641 0.02034 0.03574 39 C3 .Z 0.02845 -0.14574 -0.01851 0.06034 0.05478 40 C3 .XX -0.01679 0.00130 0.00744 0.00964 -0.00230 41 C3 .YY 0.01377 0.00439 0.00924 0.01047 -0.00250 42 C3 .ZZ -0.00031 0.00345 0.00834 -0.00789 0.00087 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 0.03045 0.00412 -0.00049 0.01152 -0.00181 46 C4 .S 0.00425 0.00833 0.04825 -0.01001 -0.04645 47 C4 .S 0.01414 -0.01939 -0.26730 0.04464 0.25684 48 C4 .X 0.00000 -0.00000 -0.00000 0.00000 -0.00000 49 C4 .Y 0.00172 0.02844 -0.13068 -0.06174 -0.35322 50 C4 .Z -0.01305 -0.04652 -0.31491 0.05214 -0.04378 51 C4 .S -0.22329 0.04935 -0.15045 -0.05711 0.20128 52 C4 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 53 C4 .Y 0.04460 -0.09483 -0.07660 -0.02659 -0.07798 54 C4 .Z -0.08481 -0.00610 -0.01310 -0.12873 -0.04408 55 C4 .XX -0.00490 0.00162 0.01227 0.00158 -0.01009 56 C4 .YY -0.00604 -0.00054 0.01140 -0.00237 0.01474 57 C4 .ZZ -0.00636 0.00699 -0.01348 0.00187 -0.00840 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 0.00067 -0.00091 -0.00561 0.00040 -0.00347 61 C5 .S 0.00833 0.00425 -0.01001 0.04825 -0.04645 62 C5 .S -0.01939 0.01414 0.04464 -0.26730 0.25684 63 C5 .X -0.00000 0.00000 0.00000 0.00000 -0.00000 64 C5 .Y -0.02844 -0.00172 0.06174 0.13068 0.35322 65 C5 .Z -0.04652 -0.01305 0.05214 -0.31491 -0.04378 66 C5 .S 0.04935 -0.22329 -0.05711 -0.15045 0.20128 67 C5 .X 0.00000 -0.00000 0.00000 0.00000 0.00000 68 C5 .Y 0.09483 -0.04460 0.02659 0.07660 0.07798 69 C5 .Z -0.00610 -0.08481 -0.12873 -0.01310 -0.04408 70 C5 .XX 0.00162 -0.00490 0.00158 0.01227 -0.01009 71 C5 .YY -0.00054 -0.00604 -0.00237 0.01140 0.01474 72 C5 .ZZ 0.00699 -0.00636 0.00187 -0.01348 -0.00840 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 0.00091 -0.00067 -0.00040 0.00561 0.00347 76 H6 .S 0.00890 -0.02546 0.05413 -0.00266 -0.00757 77 H6 .S 0.05722 -0.05836 0.09895 -0.01084 0.01918 78 H7 .S -0.02546 0.00890 -0.00266 0.05413 -0.00757 79 H7 .S -0.05836 0.05722 -0.01084 0.09895 0.01918 80 H8 .S 0.00008 -0.00294 0.05407 -0.00081 -0.04674 81 H8 .S -0.01860 0.02435 0.09513 -0.04442 -0.08229 82 H9 .S -0.00294 0.00008 -0.00081 0.05407 -0.04674 83 H9 .S 0.02435 -0.01860 -0.04442 0.09513 -0.08229 11 12 13 14 15 O O O O O Eigenvalues -- -17.11339 -16.94879 -16.94879 -16.37937 -16.37937 1 O1 .S -0.08823 0.00800 0.00800 0.00054 0.00054 2 O1 .S 0.34860 -0.01027 -0.01027 0.00732 0.00732 3 O1 .X 0.00000 -0.00000 0.00000 -0.00000 0.00000 4 O1 .Y -0.00000 -0.05851 0.05851 0.00769 -0.00769 5 O1 .Z 0.52660 -0.01167 -0.01167 0.01303 0.01303 6 O1 .S 0.45979 -0.05149 -0.05149 -0.01930 -0.01930 7 O1 .X 0.00000 -0.00000 0.00000 -0.00000 0.00000 8 O1 .Y 0.00000 -0.02961 0.02961 -0.00924 0.00924 9 O1 .Z 0.35702 0.01851 0.01851 0.00983 0.00983 10 O1 .XX 0.00333 0.00419 0.00419 0.00236 0.00236 11 O1 .YY 0.01168 0.00899 0.00899 0.00328 0.00328 12 O1 .ZZ -0.03771 0.00363 0.00363 0.00240 0.00240 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 -0.00300 0.00300 0.00042 -0.00042 16 C2 .S 0.01277 -0.05838 0.00055 -0.01119 0.00100 17 C2 .S -0.01345 0.24672 0.01004 0.02299 0.00653 18 C2 .X 0.00000 0.00000 -0.00000 0.00000 -0.00000 19 C2 .Y 0.02370 0.33666 -0.00822 0.02153 0.01776 20 C2 .Z -0.08161 0.15622 -0.00470 -0.07711 0.00108 21 C2 .S -0.05808 0.30433 -0.03483 0.12085 -0.07727 22 C2 .X 0.00000 0.00000 0.00000 -0.00000 0.00000 23 C2 .Y 0.04262 0.04334 0.03984 -0.07423 0.02376 24 C2 .Z -0.05657 -0.01009 0.01787 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