Gaussian 16 GINC-COMP-4-27 MICNIC Title CardRequired ES64L-G16RevC.01 20-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 44 44 444 (5D, 7F) 6-311++G(2d,2p) 66 66 C1[X(C10H12O2)] C1[X(C10H12O2)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 152.1058 0 1 AuxInfo=1/0/N:22,7,20,17,6,5,2,1,4,3,9,8/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3COOHHHHHHHCHHC3HC3HH/rB:s1;s2;s3;s4;s1s5;;s3s7;s4;s2;s5;s6;s7;s7;s7;s9;s1;s17;s17;s17;s20;s20;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/27080.1.all.q/Gau-113389.inp" -scrdir="/scratch/27080.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_2.chk # opt 6-311++g(2d,2p) geom=connectivity pbe1pbe 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.4095 1.3512 1.5079 1.3598 1.081 1.4185 1.4144 1.3485 1.3994 1.3462 1.0834 1.0837 1.4286 1.1111 1.1112 1.1092 1.0121 1.1131 1.1109 1.5051 1.0862 1.3361 1.0857 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 119.3531 120.0103 120.6357 120.2474 118.1173 121.6353 118.232 123.5224 118.2456 119.9536 121.8532 118.1931 121.2802 119.5882 119.1315 120.9327 120.3343 118.7325 110.5479 110.5631 108.747 110.9034 107.9917 107.9897 118.8812 114.3988 110.8134 109.3295 110.3073 106.7173 110.6147 108.9682 119.0046 122.0029 118.9919 121.2446 119.9338 118.8211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 24 -0.3741 179.5637 179.9679 -0.0943 0.3044 -179.9725 179.9602 -0.3167 168.2028 50.8509 -68.9572 -11.4507 -128.8026 111.3893 0.2232 -179.7805 -179.7124 0.2839 -0.0071 179.9862 179.9965 -0.0102 0.4207 -179.5831 -0.065 -179.9982 179.9415 0.0083 -0.0014 179.9919 -0.0883 -179.8158 179.8451 0.1177 -61.9411 61.2601 179.6627 64.0414 -116.2656 -173.0024 6.6906 -55.9846 123.7083 0.358 -179.8733 -179.949 -0.1803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 468 A 444 A 648 468 670.0544225884 24 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00343 0.01304 0.01494 0.01644 0.01698 0.01755 0.02048 0.02176 0.02222 0.02361 0.02411 0.02749 0.02764 0.02783 0.02939 0.02953 0.04817 0.06477 0.10068 0.10168 0.10584 0.13644 0.14890 0.15138 0.15882 0.15995 0.16002 0.16011 0.16019 0.16026 0.16704 0.17086 0.20113 0.21788 0.22429 0.22745 0.23697 0.24444 0.25165 0.25740 0.31435 0.32050 0.32302 0.32442 0.32484 0.32728 0.32741 0.33138 0.35267 0.35333 0.35382 0.35527 0.35629 0.36053 0.36732 0.41525 0.42169 0.45234 0.45724 0.46884 0.50501 0.53227 0.54936 0.57006 0.58044 -1.27259147e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.63791 2.62313 2.85625 2.61673 2.04555 2.64425 2.57774 2.61027 2.56050 2.62530 2.04565 2.04693 2.66341 2.06653 2.06653 2.05481 1.81923 2.06870 2.06895 2.82784 2.05457 2.50659 2.05029 2.04623 2.07001 2.09969 2.11336 2.10554 2.08132 2.09633 2.09787 2.19424 1.99106 2.08240 2.09961 2.10117 2.09875 2.06966 2.11477 2.11179 2.08635 2.08503 1.94079 1.94074 1.85576 1.90929 1.90816 1.90809 2.05420 1.87625 1.92079 1.89346 1.98146 1.85659 1.90385 1.90347 2.02204 2.17929 2.08182 2.11773 2.12165 2.04380 0.00642 -3.13680 -3.11833 0.02163 -0.00658 3.12993 3.11804 -0.02864 1.83596 -0.18876 -2.30775 -1.28837 2.97010 0.85111 -0.00244 -3.14050 3.14080 0.00274 -0.00153 -3.13900 3.13692 -0.00055 -0.00320 -3.14144 0.00140 -3.13769 3.13887 -0.00021 -0.00123 -3.13866 0.00272 -3.13379 -3.14145 0.00523 -1.06505 1.06721 -3.14057 1.00217 -2.13108 -3.13221 0.01774 -1.11121 2.03873 0.00213 -3.13672 -3.13085 0.01348 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00004 0.00006 0.00043 0.00043 0.00043 0.00040 0.00039 0.00040 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00003 -0.00000 -0.00004 0.00001 0.00006 -0.00000 -0.00003 -0.00003 0.00006 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00014 0.00014 0.00002 0.00003 -0.00011 -0.00010 -0.00007 -0.00004 -0.00004 0.00006 0.00009 0.00009 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00013 -0.00010 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 0.00010 0.00009 0.00009 0.00006 0.00001 0.00006 0.00000 0.00003 -0.00002 0.00001 0.00008 -0.00004 0.00002 0.00005 -0.00006 -0.00001 -0.00006 0.00001 0.00007 -0.00000 -0.00005 -0.00002 0.00008 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00008 0.00007 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00000 -0.00004 0.00005 -0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00010 0.00003 0.00005 -0.00007 -0.00005 0.00036 0.00039 0.00039 0.00046 0.00049 0.00049 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00015 -0.00012 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00004 -0.00006 -0.00003 -0.00005 0.00012 0.00011 0.00011 -0.00003 -0.00008 -0.00004 -0.00009 -0.00006 -0.00011 0.00003 0.00007 -0.00002 0.00002 2.63796 2.62308 2.85624 2.61667 2.04556 2.64432 2.57774 2.61022 2.56047 2.62538 2.04565 2.04693 2.66342 2.06653 2.06653 2.05481 1.81922 2.06870 2.06897 2.82783 2.05457 2.50659 2.05029 2.04623 2.07001 2.09961 2.11344 2.10552 2.08131 2.09635 2.09789 2.19425 1.99104 2.08239 2.09957 2.10122 2.09873 2.06972 2.11473 2.11180 2.08638 2.08499 1.94079 1.94074 1.85576 1.90929 1.90816 1.90810 2.05421 1.87622 1.92075 1.89348 1.98150 1.85658 1.90388 1.90343 2.02205 2.17929 2.08181 2.11774 2.12165 2.04379 0.00643 -3.13680 -3.11823 0.02173 -0.00655 3.12998 3.11797 -0.02869 1.83631 -0.18837 -2.30735 -1.28791 2.97059 0.85160 -0.00247 -3.14049 3.14078 0.00275 -0.00151 -3.13897 3.13691 -0.00055 -0.00335 -3.14156 0.00141 -3.13768 3.13887 -0.00022 -0.00125 -3.13866 0.00268 -3.13385 -3.14148 0.00518 -1.06493 1.06732 -3.14045 1.00214 -2.13115 -3.13224 0.01765 -1.11127 2.03862 0.00215 -3.13665 -3.13087 0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001299 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.125249e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 9 17 17 17 20 20 22 22 2 6 17 3 10 4 8 5 9 6 11 12 8 13 14 15 16 18 19 20 21 22 23 24 1.3959 1.3881 1.5115 1.3847 1.0825 1.3993 1.3641 1.3813 1.355 1.3892 1.0825 1.0832 1.4094 1.0936 1.0936 1.0874 0.9627 1.0947 1.0948 1.4964 1.0872 1.3264 1.085 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 3 4 1 1 1 18 18 19 17 17 21 20 20 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 17 17 17 17 17 17 20 20 20 22 22 22 6 17 17 3 10 10 4 8 8 5 9 9 6 11 11 5 12 12 13 14 15 14 15 15 7 16 18 19 20 19 20 20 21 22 22 23 24 24 118.6026 120.3034 121.0868 120.6383 119.2506 120.111 120.1993 125.7209 114.0795 119.3125 120.2988 120.3883 120.2494 118.5829 121.1676 120.9969 119.5389 119.4636 111.1994 111.1964 106.3273 109.3943 109.3293 109.3256 117.6972 107.5015 110.0533 108.487 113.5293 106.3749 109.0824 109.0607 115.8544 124.8644 119.2796 121.337 121.5614 117.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 10 10 2 2 8 8 2 4 3 3 9 9 3 5 4 4 11 11 13 14 15 1 1 18 18 19 19 17 17 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 17 17 17 17 17 17 20 20 20 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 8 8 5 5 5 5 9 9 6 6 6 6 8 8 8 20 20 20 20 20 20 22 22 22 3 10 3 10 5 12 5 12 18 19 20 18 19 20 4 8 4 8 5 9 5 9 7 7 6 11 6 11 16 16 1 12 1 12 3 3 3 21 22 21 22 21 22 23 24 23 0.368 -179.7256 -178.667 1.2394 -0.3768 179.3318 178.6504 -1.641 105.1925 -10.815 -132.2241 -73.8182 170.1743 48.7651 -0.1397 -179.9373 179.9547 0.1572 -0.0875 -179.8516 179.7324 -0.0317 -0.1832 -179.9915 0.0802 -179.7761 179.8441 -0.0123 -0.0706 -179.8321 0.1558 -179.5531 -179.9916 0.2995 -61.0229 61.1467 -179.9411 57.42 -122.1017 -179.4621 1.0162 -63.6677 116.8106 0.1219 -179.7209 -179.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 10061000 10061000 10061000 10061000 10061000 10061000 10061003 10081000 10081000 10011000 10011000 10011000 10011000 10011000 10011000 10011000 10061003 10011000 10011000 10061002 10011000 10061002 10011000 10011000 152.1058 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0.65141 0.65741 0.66404 0.67274 0.67938 0.68163 0.68723 0.69044 0.69645 0.70227 0.71539 0.71815 0.72693 0.73274 0.74075 0.75151 0.75694 0.76189 0.77089 0.77966 0.79479 0.80274 0.81026 0.81590 0.82127 0.82766 0.83387 0.83556 0.85283 0.85699 0.86538 0.88365 0.89073 0.89666 0.91535 0.93237 0.94436 0.95580 0.96073 0.97134 0.98421 0.98468 0.99296 1.00565 1.03513 1.03812 1.04301 1.05113 1.06037 1.07597 1.08746 1.09069 1.10599 1.12437 1.12566 1.14319 1.15282 1.15790 1.16182 1.17306 1.18011 1.18754 1.19461 1.21429 1.22108 1.22542 1.24494 1.24660 1.26402 1.26795 1.29022 1.30085 1.30306 1.30415 1.31488 1.33279 1.34504 1.35242 1.36020 1.37729 1.38594 1.39884 1.41064 1.42260 1.43155 1.44781 1.45093 1.45688 1.47276 1.47850 1.48336 1.49679 1.50439 1.51494 1.52461 1.53029 1.54372 1.55165 1.57211 1.58077 1.59147 1.60150 1.61982 1.63186 1.65581 1.66177 1.68419 1.70366 1.71161 1.72334 1.76462 1.78167 1.80428 1.83543 1.85312 1.88543 1.90603 1.93274 1.94999 1.96146 1.98998 2.03064 2.03466 2.10815 2.16918 2.17105 2.26945 2.38720 2.44156 2.47776 2.52643 2.54120 2.60533 2.66926 2.69343 2.73252 2.77121 2.82100 2.84442 2.86785 2.87527 2.88941 2.89433 2.91868 2.93023 2.94419 2.95501 2.97712 2.99906 3.02425 3.04238 3.07951 3.10493 3.15537 3.16577 3.19731 3.20423 3.20708 3.21582 3.23005 3.23842 3.26305 3.28197 3.28304 3.28874 3.31226 3.32146 3.33541 3.34945 3.37314 3.38453 3.39095 3.39696 3.40905 3.41613 3.42135 3.44873 3.45456 3.47148 3.48691 3.51001 3.52200 3.53092 3.53810 3.55610 3.57725 3.57985 3.60352 3.61096 3.62078 3.62291 3.63334 3.65170 3.67399 3.67890 3.69182 3.70469 3.71804 3.73246 3.73573 3.74329 3.76828 3.78990 3.80194 3.81073 3.81410 3.83223 3.86382 3.87323 3.89219 3.89979 3.91153 3.95078 3.95683 3.96588 3.98271 3.99372 4.00807 4.01945 4.02406 4.02692 4.03601 4.05521 4.06558 4.06999 4.07888 4.09273 4.13671 4.14539 4.14899 4.19102 4.19361 4.20061 4.22962 4.25291 4.26021 4.27117 4.29557 4.30846 4.31893 4.37772 4.42469 4.43103 4.45362 4.46147 4.50224 4.58573 4.63109 4.75326 4.80273 4.93089 4.97496 5.02947 5.03646 5.07794 5.09977 5.11586 5.12710 5.16729 5.19476 5.21429 5.26263 5.36983 5.57427 5.71027 5.98950 6.29000 6.94053 6.96320 7.04102 7.08389 7.11862 7.22266 7.38738 7.48331 7.56058 7.60353 23.82062 23.91542 24.08061 24.09624 24.17916 24.20673 24.29116 24.31513 24.34005 24.40575 50.16227 50.23106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C O O H H H H H H H C H H C H C H H 1.010405 -0.154255 0.039894 -0.107468 -0.308777 -0.527937 -0.054307 -0.504843 -0.434381 0.091172 0.133147 0.098217 0.096695 0.095687 0.119798 0.290074 0.101765 0.071230 0.065244 0.076212 0.112442 -0.456763 0.063964 0.082787 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6055 2.7433 0.0555 2.8099 -66.5486 -68.7069 -73.1872 -8.3687 0.9734 -0.1706 2.9323 0.7740 -3.7063 -8.3687 0.9734 -0.1706 -50.7981 13.2354 -2.5464 -14.6142 8.7874 -0.4607 -2.7135 2.9108 0.4472 1.0026 -2443.5483 -766.9214 -130.8237 -95.6819 14.9440 -57.6361 -2.2488 1.5774 1.1917 -581.4878 -438.9197 -162.2874 4.3283 3.4541 -0.3527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -538.2377593 4.031E-9 1.091E-5 0.8483949,1.6651918,-2.5135867,-6.2055949,-0.9783186,1.1039522 C01 [X(C10H12O2)] -0.1190329 1.0569014 0.3014693 0.000013618 -0.000032132 -0.000013323 -0.000028103 0.000003948 -0.000000666 0.000025075 0.000021248 0.000013219 0.000010426 -0.000032717 -0.000005171 -0.000046069 -0.000002406 -0.000004097 0.000026039 0.000022966 0.000011729 -0.000000397 0.000003146 0.000001775 -0.000001511 -0.000000558 -0.000005537 -0.000001021 0.000005090 0.000000158 0.000001713 0.000003543 -0.000000996 0.000005025 0.000000403 0.000000352 -0.000004342 -0.000001396 0.000001314 0.000000440 -0.000000270 -0.000001288 -0.000000682 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