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 -- -2388.9867-276.40532-276.40532-275.20129-275.20129 1 S1 .S 1.02261 -0.00034 -0.00034 -0.00000 -0.00000 2 S1 .S -0.10872 0.00195 0.00195 -0.00031 -0.00031 3 S1 .X -0.00000 0.00000 -0.00000 0.00000 0.00000 4 S1 .Y 0.00000 -0.00246 0.00246 0.00065 -0.00065 5 S1 .Z -0.00004 -0.00313 -0.00313 0.00106 0.00106 6 S1 .S -0.03341 -0.00146 -0.00146 -0.00113 -0.00113 7 S1 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 8 S1 .Y -0.00000 0.00530 -0.00530 -0.00120 0.00120 9 S1 .Z 0.00016 0.00805 0.00805 -0.00396 -0.00396 10 S1 .S 0.00421 -0.00733 -0.00733 -0.00090 -0.00090 11 S1 .X -0.00000 -0.00000 0.00000 0.00000 0.00000 12 S1 .Y -0.00000 0.00377 -0.00377 -0.00339 0.00339 13 S1 .Z 0.00018 0.00838 0.00838 -0.00260 -0.00260 14 S1 .XX 0.01046 -0.00002 -0.00002 -0.00001 -0.00001 15 S1 .YY 0.01046 -0.00009 -0.00009 0.00003 0.00003 16 S1 .ZZ 0.01046 -0.00008 -0.00008 0.00003 0.00003 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 -0.00011 0.00011 0.00005 -0.00005 20 C2 .S -0.00003 -0.00053 1.00838 0.00459 -0.00040 21 C2 .S 0.00005 -0.00013 0.00201 -0.00174 0.00040 22 C2 .X -0.00000 0.00000 -0.00000 0.00000 -0.00000 23 C2 .Y -0.00004 -0.00245 -0.00048 0.00958 -0.00570 24 C2 .Z 0.00005 0.00101 -0.00875 0.01890 -0.00068 25 C2 .S 0.00039 -0.00576 0.01511 -0.04995 0.00750 26 C2 .X -0.00000 0.00000 0.00000 0.00000 -0.00000 27 C2 .Y -0.00014 -0.00059 -0.01229 0.03082 -0.01755 28 C2 .Z 0.00012 0.00435 -0.02416 0.04568 -0.00168 29 C2 .XX 0.00001 -0.00002 -0.00906 -0.00078 0.00012 30 C2 .YY 0.00001 0.00002 -0.00897 -0.00086 0.00018 31 C2 .ZZ 0.00001 -0.00003 -0.00887 -0.00118 0.00016 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 -0.00000 0.00001 0.00011 -0.00016 -0.00000 35 C3 .S -0.00003 1.00838 -0.00053 -0.00040 0.00459 36 C3 .S 0.00005 0.00201 -0.00013 0.00040 -0.00174 37 C3 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 38 C3 .Y 0.00004 0.00048 0.00245 0.00570 -0.00958 39 C3 .Z 0.00005 -0.00875 0.00101 -0.00068 0.01890 40 C3 .S 0.00039 0.01511 -0.00576 0.00750 -0.04995 41 C3 .X -0.00000 0.00000 -0.00000 -0.00000 -0.00000 42 C3 .Y 0.00014 0.01229 0.00059 0.01755 -0.03082 43 C3 .Z 0.00012 -0.02416 0.00435 -0.00168 0.04568 44 C3 .XX 0.00001 -0.00906 -0.00002 0.00012 -0.00078 45 C3 .YY 0.00001 -0.00897 0.00002 0.00018 -0.00086 46 C3 .ZZ 0.00001 -0.00887 -0.00003 0.00016 -0.00118 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 0.00000 -0.00011 -0.00001 0.00000 0.00016 50 C4 .S -0.00001 -0.00037 0.00488 1.00943 0.00343 51 C4 .S -0.00003 -0.00026 -0.00086 -0.00573 0.00206 52 C4 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 53 C4 .Y -0.00003 -0.00063 -0.00772 -0.00142 0.01670 54 C4 .Z 0.00001 0.00590 -0.02227 0.00632 -0.00221 55 C4 .S -0.00009 0.00742 -0.05120 0.04039 -0.04587 56 C4 .X -0.00000 -0.00000 0.00000 -0.00000 0.00000 57 C4 .Y -0.00001 0.00039 -0.01478 -0.01532 0.04532 58 C4 .Z 0.00001 0.01767 -0.05726 0.03227 -0.01598 59 C4 .XX -0.00000 0.00019 -0.00173 -0.00700 -0.00142 60 C4 .YY -0.00001 0.00026 -0.00180 -0.00689 -0.00184 61 C4 .ZZ -0.00001 0.00024 -0.00209 -0.00686 -0.00139 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 0.00000 -0.00002 -0.00018 0.00007 -0.00001 65 C5 .S -0.00001 0.00488 -0.00037 0.00343 1.00943 66 C5 .S -0.00003 -0.00086 -0.00026 0.00206 -0.00573 67 C5 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 68 C5 .Y 0.00003 0.00772 0.00063 -0.01670 0.00142 69 C5 .Z 0.00001 -0.02227 0.00590 -0.00221 0.00632 70 C5 .S -0.00009 -0.05120 0.00742 -0.04587 0.04039 71 C5 .X -0.00000 0.00000 0.00000 -0.00000 -0.00000 72 C5 .Y 0.00001 0.01478 -0.00039 -0.04532 0.01532 73 C5 .Z 0.00001 -0.05726 0.01767 -0.01598 0.03227 74 C5 .XX -0.00000 -0.00173 0.00019 -0.00142 -0.00700 75 C5 .YY -0.00001 -0.00180 0.00026 -0.00184 -0.00689 76 C5 .ZZ -0.00001 -0.00209 0.00024 -0.00139 -0.00686 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 -0.00000 0.00018 0.00002 0.00001 -0.00007 80 H6 .S -0.00006 0.00038 -0.00770 -0.00435 0.00242 81 H6 .S -0.00006 -0.00068 -0.01348 -0.00944 0.00455 82 H7 .S -0.00006 -0.00770 0.00038 0.00242 -0.00435 83 H7 .S -0.00006 -0.01348 -0.00068 0.00455 -0.00944 84 H8 .S 0.00002 0.00155 -0.00374 -0.00508 -0.00319 85 H8 .S 0.00002 0.00298 -0.00914 -0.00655 -0.00875 86 H9 .S 0.00002 -0.00374 0.00155 -0.00319 -0.00508 87 H9 .S 0.00002 -0.00914 0.00298 -0.00875 -0.00655 6 7 8 9 10 O O O O O Eigenvalues -- -243.56619-163.13212-163.04571-163.01955 -21.63414 1 S1 .S -0.16809 0.00000 -0.00068 0.00000 -0.00318 2 S1 .S 1.06237 -0.00000 0.00218 0.00000 0.01206 3 S1 .X -0.00000 0.00000 -0.00000 0.99879 0.00000 4 S1 .Y 0.00000 0.99682 0.00000 0.00000 -0.00950 5 S1 .Z 0.00179 -0.00000 0.99733 0.00000 -0.01799 6 S1 .S -0.04287 0.00000 -0.01227 0.00000 -0.04216 7 S1 .X 0.00000 0.00000 0.00000 0.00766 -0.00000 8 S1 .Y 0.00000 0.01660 0.00000 -0.00000 0.02767 9 S1 .Z -0.01067 0.00000 0.01483 -0.00000 0.05073 10 S1 .S -0.03714 -0.00000 -0.01241 0.00000 -0.00284 11 S1 .X -0.00000 0.00000 0.00000 -0.01675 0.00000 12 S1 .Y 0.00000 -0.00784 0.00000 -0.00000 0.03643 13 S1 .Z -0.01901 0.00000 -0.00943 -0.00000 0.01659 14 S1 .XX -0.01615 -0.00000 0.00020 0.00000 0.00134 15 S1 .YY -0.01616 -0.00000 0.00021 -0.00000 0.00180 16 S1 .ZZ -0.01616 -0.00000 0.00021 -0.00000 0.00192 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 0.00002 0.00000 -0.00000 0.00119 20 C2 .S 0.00259 0.00211 -0.00200 0.00000 0.00351 21 C2 .S 0.00383 -0.00143 0.00125 -0.00000 -0.01037 22 C2 .X -0.00000 -0.00000 -0.00000 -0.00148 0.00000 23 C2 .Y 0.01015 0.00523 -0.00749 0.00000 0.01652 24 C2 .Z -0.00721 -0.00723 0.00350 0.00000 0.01956 25 C2 .S -0.02043 -0.00611 0.01159 -0.00000 -0.13575 26 C2 .X -0.00000 -0.00000 -0.00000 -0.00416 0.00000 27 C2 .Y 0.02811 0.00706 -0.01436 0.00000 0.00964 28 C2 .Z -0.01889 -0.01717 0.00606 0.00000 0.02120 29 C2 .XX 0.00024 -0.00024 0.00025 -0.00000 -0.00203 30 C2 .YY 0.00023 -0.00023 0.00025 0.00000 -0.00318 31 C2 .ZZ 0.00023 -0.00023 0.00025 -0.00000 -0.00240 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 0.00001 -0.00000 0.00000 0.00000 -0.00021 35 C3 .S 0.00259 -0.00211 -0.00200 -0.00000 -0.05874 36 C3 .S 0.00383 0.00143 0.00125 -0.00000 0.28127 37 C3 .X -0.00000 -0.00000 -0.00000 -0.00148 0.00000 38 C3 .Y -0.01015 0.00523 0.00749 -0.00000 0.10545 39 C3 .Z -0.00721 0.00723 0.00350 -0.00000 -0.31983 40 C3 .S -0.02043 0.00611 0.01159 -0.00000 0.29822 41 C3 .X -0.00000 -0.00000 -0.00000 -0.00416 0.00000 42 C3 .Y -0.02811 0.00706 0.01436 -0.00000 0.04684 43 C3 .Z -0.01889 0.01717 0.00606 -0.00000 -0.12069 44 C3 .XX 0.00024 0.00024 0.00025 0.00000 -0.01412 45 C3 .YY 0.00023 0.00023 0.00025 -0.00000 -0.00405 46 C3 .ZZ 0.00023 0.00023 0.00025 0.00000 0.00492 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 -0.00001 -0.00000 -0.00000 0.00000 -0.00963 50 C4 .S -0.00057 0.00002 0.00013 -0.00000 0.00944 51 C4 .S -0.00015 0.00009 -0.00074 -0.00000 -0.04272 52 C4 .X -0.00000 0.00000 0.00000 0.00077 -0.00000 53 C4 .Y -0.00389 -0.00263 0.00154 -0.00000 0.06254 54 C4 .Z 0.00346 -0.00034 -0.00146 0.00000 -0.04938 55 C4 .S -0.00239 -0.00527 -0.00213 0.00000 0.05459 56 C4 .X -0.00000 0.00000 0.00000 0.00127 -0.00000 57 C4 .Y -0.00959 -0.00469 0.00228 -0.00000 0.03766 58 C4 .Z 0.00686 -0.00320 -0.00219 0.00000 0.15252 59 C4 .XX -0.00008 -0.00014 -0.00014 0.00000 -0.00130 60 C4 .YY -0.00007 -0.00014 -0.00014 0.00000 0.00179 61 C4 .ZZ -0.00007 -0.00014 -0.00014 0.00000 -0.00209 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 -0.00000 0.00000 -0.00000 0.00000 -0.00074 65 C5 .S -0.00057 -0.00002 0.00013 -0.00000 -0.04695 66 C5 .S -0.00015 -0.00009 -0.00074 -0.00000 0.27798 67 C5 .X -0.00000 -0.00000 0.00000 0.00077 0.00000 68 C5 .Y 0.00389 -0.00263 -0.00154 -0.00000 -0.14641 69 C5 .Z 0.00346 0.00034 -0.00146 -0.00000 0.29578 70 C5 .S -0.00239 0.00527 -0.00213 -0.00000 0.08754 71 C5 .X -0.00000 0.00000 -0.00000 0.00127 -0.00000 72 C5 .Y 0.00959 -0.00469 -0.00228 -0.00000 -0.06096 73 C5 .Z 0.00686 0.00320 -0.00219 -0.00000 -0.03485 74 C5 .XX -0.00008 0.00014 -0.00014 -0.00000 -0.01182 75 C5 .YY -0.00007 0.00014 -0.00014 -0.00000 -0.00943 76 C5 .ZZ -0.00007 0.00014 -0.00014 -0.00000 0.00978 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 0.00000 0.00000 0.00000 0.00000 -0.00833 80 H6 .S -0.00215 0.00054 0.00211 -0.00000 0.00533 81 H6 .S -0.00530 0.00042 0.00303 -0.00000 0.01165 82 H7 .S -0.00215 -0.00054 0.00211 0.00000 -0.04787 83 H7 .S -0.00530 -0.00042 0.00303 0.00000 -0.06800 84 H8 .S 0.00194 0.00012 -0.00028 0.00000 0.00697 85 H8 .S 0.00332 -0.00022 -0.00041 0.00000 0.05166 86 H9 .S 0.00194 -0.00012 -0.00028 -0.00000 -0.05419 87 H9 .S 0.00332 0.00022 -0.00041 -0.00000 -0.09328 11 12 13 14 15 O O O O O Eigenvalues -- -21.63414 -19.80928 -19.76447 -19.76447 -18.81364 1 S1 .S -0.00318 -0.00218 0.01623 0.01623 0.04513 2 S1 .S 0.01206 0.00409 -0.04566 -0.04566 -0.16640 3 S1 .X 0.00000 -0.00000 0.00000 0.00000 -0.00000 4 S1 .Y 0.00950 -0.00000 0.12959 -0.12959 -0.00000 5 S1 .Z -0.01799 -0.00815 0.09582 0.09582 -0.14832 6 S1 .S -0.04216 -0.04562 0.27387 0.27387 0.65800 7 S1 .X -0.00000 0.00000 0.00000 -0.00000 0.00000 8 S1 .Y -0.02767 0.00000 -0.41211 0.41211 -0.00000 9 S1 .Z 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