Gaussian 16 GINC-COMP-4-27 MICNIC Title CardRequired ES64L-G16RevC.01 25-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/27115.1.all.q/Gau-9966.inp" -scrdir="/scratch/27115.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_18.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 -122.84 119.808 0.0 57.5065 -59.8455 -179.6535 0.2232 -179.7805 -179.7124 0.2839 -0.0071 179.9862 179.9965 -0.0102 180.0 -0.0038 -0.065 -179.9982 179.9415 0.0083 0.49 -179.5166 -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 648 468 678.7095265513 24 1.00e+00 60 F Berny optimization. local minimum Step number 36 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00352 0.00566 0.01228 0.01293 0.01642 0.01682 0.02090 0.02257 0.02347 0.02531 0.02646 0.02701 0.02806 0.02929 0.02948 0.03096 0.04849 0.06464 0.09415 0.10194 0.10349 0.13176 0.13990 0.14218 0.15275 0.15881 0.15983 0.15994 0.16023 0.16194 0.16984 0.18917 0.21237 0.21404 0.22371 0.23064 0.24248 0.24485 0.24783 0.25951 0.29971 0.31776 0.32279 0.32454 0.32651 0.32951 0.33046 0.34080 0.35200 0.35306 0.35379 0.35554 0.35637 0.35947 0.37705 0.40684 0.43171 0.46088 0.47506 0.50595 0.52749 0.53170 0.54608 0.58180 0.63707 -4.20545583e-09 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 2.64151 2.61898 2.85477 2.61201 2.04521 2.64882 2.57661 2.60686 2.55999 2.62949 2.04544 2.04783 2.66470 2.06631 2.05477 2.06609 1.81940 2.06881 2.06790 2.82839 2.05471 2.50726 2.05052 2.04638 2.07090 2.09420 2.11801 2.10296 2.07850 2.10169 2.10006 2.19416 1.98896 2.08267 2.09778 2.10273 2.09607 2.07162 2.11550 2.11369 2.08806 2.08144 1.93993 1.85549 1.94039 1.90902 1.90855 1.90955 2.05243 1.87563 1.92259 1.88870 1.97942 1.85917 1.90368 1.90636 2.02156 2.17998 2.08161 2.11744 2.12201 2.04369 -0.00708 3.12596 3.12201 -0.02814 0.00631 -3.13767 -3.12260 0.01660 -1.22149 3.03562 0.91767 1.90725 -0.11882 -2.23678 0.00335 3.14154 -3.12957 0.00862 0.00129 3.13884 -3.13728 0.00027 -0.00121 3.13717 -0.00209 3.13740 -3.13963 -0.00014 0.00040 3.13790 -0.00177 -3.14098 -3.14121 0.00277 1.06793 -3.13934 -1.06253 1.00986 -2.12246 -3.12373 0.02713 -1.09815 2.05271 -0.00492 -3.13711 -3.13694 0.01405 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00002 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00001 -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 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00013 0.00013 -0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00009 -0.00009 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00007 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00010 0.00009 0.00010 0.00015 0.00014 0.00015 0.00001 0.00007 -0.00000 0.00006 0.00002 -0.00005 -0.00004 -0.00010 0.00001 0.00007 -0.00002 -0.00001 0.00005 0.00006 -0.00003 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00003 -0.00005 -0.00022 -0.00020 -0.00022 -0.00020 -0.00023 -0.00021 0.00006 -0.00003 0.00008 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00008 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00004 0.00004 0.00002 0.00003 -0.00005 -0.00004 0.00004 0.00004 0.00005 0.00011 0.00011 0.00012 0.00001 0.00007 0.00000 0.00006 0.00002 -0.00005 -0.00003 -0.00010 0.00014 0.00020 -0.00003 -0.00001 0.00004 0.00006 0.00000 -0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00017 -0.00012 -0.00013 -0.00021 -0.00019 -0.00021 -0.00020 -0.00022 -0.00020 0.00006 -0.00002 0.00008 -0.00001 2.64152 2.61897 2.85476 2.61200 2.04521 2.64882 2.57664 2.60686 2.55997 2.62949 2.04544 2.04783 2.66471 2.06630 2.05478 2.06610 1.81941 2.06881 2.06790 2.82840 2.05472 2.50726 2.05053 2.04638 2.07089 2.09420 2.11803 2.10298 2.07850 2.10168 2.10006 2.19417 1.98895 2.08266 2.09777 2.10275 2.09607 2.07164 2.11547 2.11370 2.08806 2.08142 1.93994 1.85550 1.94035 1.90904 1.90854 1.90956 2.05251 1.87563 1.92258 1.88871 1.97942 1.85917 1.90368 1.90635 2.02156 2.17998 2.08161 2.11745 2.12201 2.04369 -0.00711 3.12593 3.12204 -0.02810 0.00634 -3.13764 -3.12264 0.01656 -1.22145 3.03566 0.91771 1.90737 -0.11871 -2.23666 0.00336 -3.14157 -3.12957 0.00868 0.00131 3.13879 -3.13731 0.00017 -0.00107 3.13737 -0.00212 3.13739 -3.13959 -0.00008 0.00040 3.13783 -0.00176 -3.14098 -3.14122 0.00275 1.06777 -3.13946 -1.06266 1.00966 -2.12265 -3.12394 0.02693 -1.09837 2.05251 -0.00485 -3.13713 -3.13687 0.01404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000502 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.962230e-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 1.3978 1.3859 1.5107 1.3822 1.0823 1.4017 1.3635 1.3795 1.3547 1.3915 1.0824 1.0837 1.4101 1.0934 1.0873 1.0933 0.9628 1.0948 1.0943 1.4967 1.0873 1.3268 1.0851 1.0829 -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 24 118.654 119.989 121.353 120.4909 119.0892 120.418 120.3247 125.7163 113.9588 119.328 120.1941 120.4775 120.0957 118.6951 121.209 121.1055 119.6369 119.2575 111.15 106.3115 111.1764 109.3786 109.3517 109.4093 117.5953 107.4656 110.1562 108.2143 113.4125 106.5227 109.0726 109.2266 115.8269 124.9034 119.2676 121.3205 121.5825 117.095 -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 -0.4056 179.1042 178.8779 -1.6123 0.3618 -179.7753 -178.9116 0.9513 -69.9862 173.9282 52.5784 109.2776 -6.808 -128.1578 0.1921 -180.0028 -179.3112 0.4939 0.074 179.8423 -179.7529 0.0154 -0.0695 179.7465 -0.1197 179.7598 -179.8873 -0.0079 0.0228 179.7884 -0.1015 -179.9649 -179.9779 0.1587 61.1881 -179.8709 -60.8784 57.8609 -121.608 -178.9768 1.5543 -62.9194 117.6117 -0.2817 -179.743 -179.7337 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 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:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.409522 0.000000 2.401395 1.359777 0.000000 2.740984 2.384492 1.418456 0.000000 2.346959 2.735152 2.395947 1.348498 0.000000 1.351204 2.383211 2.756849 2.348620 1.346242 0.000000 4.845391 3.720060 2.448107 2.775696 4.123778 4.977467 0.000000 3.724569 2.444161 1.414424 2.431374 3.667851 4.169686 1.428555 0.000000 4.139163 3.679329 2.462825 1.399408 2.357942 3.608307 2.405600 2.826948 0.000000 2.142779 1.081007 2.135312 3.384915 3.815239 3.347390 4.134265 2.720253 4.588656 0.000000 3.320930 3.818579 3.380935 2.105958 1.083434 2.099120 4.736263 4.536132 2.561213 4.898532 0.000000 2.116404 3.374553 3.840429 3.318556 2.095085 1.083682 6.022549 5.252815 4.453017 4.248802 2.394627 0.000000 5.031808 4.056803 2.768144 2.758168 4.026729 4.993443 1.111097 2.095121 2.150236 4.590334 4.504567 5.984378 0.000000 5.028107 4.053466 2.763536 2.748704 4.017089 4.986076 1.111162 2.095360 2.137763 4.587670 4.493709 5.977399 1.830360 0.000000 5.754747 4.513725 3.366109 3.872410 5.220701 6.015419 1.109176 2.071120 3.468155 4.717240 5.844871 7.076194 1.796145 1.796175 0.000000 4.677211 3.928120 2.581678 2.037887 3.237009 4.381319 1.545645 2.396090 1.012149 4.673656 3.561578 5.310225 1.344414 1.342471 2.528326 0.000000 1.507924 2.527193 3.777233 4.248880 3.730764 2.485182 6.214115 4.971343 5.646742 2.696293 4.584191 2.691397 6.443177 6.440363 7.040574 6.168642 0.000000 2.169265 3.279275 4.440187 4.757710 4.080930 2.802318 6.856078 5.665898 6.122111 3.496303 4.806037 2.726935 6.927641 7.152028 7.711047 6.709015 1.113123 0.000000 2.148695 3.243496 4.405463 4.731141 4.065073 2.793048 6.819159 5.627281 6.095720 3.455095 4.796917 2.737396 7.126169 6.885637 7.670377 6.680169 1.110901 1.784529 0.000000 2.472778 2.741931 4.099229 4.981548 4.815292 3.744121 6.357836 4.972259 6.351473 2.283295 5.788661 4.148687 6.720058 6.718299 6.996636 6.668784 1.505133 2.164306 2.141614 0.000000 2.873160 2.794355 4.065020 5.083393 5.095468 4.164803 6.153852 4.756142 6.394760 2.136740 6.105323 4.686709 6.685236 6.445731 6.701801 6.610974 2.242922 3.134809 2.572066 1.086202 0.000000 3.491534 3.661638 4.963208 5.902923 5.774024 4.715336 7.095201 5.700574 7.242319 3.064124 6.733931 5.060076 7.364087 7.611206 7.648685 7.507196 2.486411 2.609820 3.214955 1.336132 2.090919 0.000000 3.753724 4.135983 5.381222 6.162331 5.896096 4.801296 7.547134 6.212735 7.491162 3.733863 6.772364 5.003645 7.666674 8.103412 8.158272 7.829690 2.719313 2.373960 3.512267 2.113938 3.067915 1.085663 0.000000 4.378491 4.289795 5.531798 6.621982 6.647052 5.664792 7.463828 6.050474 7.914369 3.477528 7.649082 6.084143 7.809113 8.034929 7.880306 8.065689 3.474380 3.691995 4.118115 2.099962 2.404115 1.085161 1.868723 0.000000 C10H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 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:;;;;;;;;;;;;;;;;;;;;;;;; 1.8526989 0.5627480 0.4427482 -19.24812 -19.20709 -10.30650 -10.28767 -10.27868 -10.23022 -10.22798 -10.22519 -10.22008 -10.21365 -10.20812 -10.20674 -1.10189 -1.05394 -0.89786 -0.83046 -0.79691 -0.77284 -0.74009 -0.69685 -0.64891 -0.62695 -0.57457 -0.55169 -0.54229 -0.51713 -0.51316 -0.48795 -0.46635 -0.45274 -0.44845 -0.43348 -0.41778 -0.40090 -0.39676 -0.38605 -0.37696 -0.37465 -0.35249 -0.32659 -0.32245 -0.27434 -0.25678 -0.21894 -0.00370 0.00242 0.00448 0.00530 0.00729 0.01768 0.02495 0.02935 0.03232 0.03311 0.03847 0.05443 0.05462 0.06598 0.06710 0.07566 0.07996 0.08970 0.09623 0.09995 0.10355 0.11112 0.11277 0.11783 0.12031 0.12386 0.12733 0.13114 0.13695 0.13905 0.14148 0.14572 0.14964 0.15552 0.16025 0.16145 0.16188 0.16761 0.17266 0.17467 0.17767 0.17899 0.18384 0.19093 0.19724 0.20498 0.20920 0.21709 0.22230 0.22394 0.23119 0.23394 0.24037 0.24719 0.25254 0.25581 0.25900 0.26397 0.26937 0.27538 0.27958 0.28668 0.29005 0.29632 0.30139 0.30765 0.32171 0.32481 0.32771 0.33684 0.34090 0.35456 0.36022 0.36594 0.37464 0.38463 0.39160 0.40210 0.40656 0.41712 0.41782 0.42201 0.42399 0.44567 0.47084 0.48050 0.49072 0.49167 0.51001 0.51276 0.52509 0.54400 0.54580 0.54891 0.55763 0.56283 0.56706 0.57273 0.58184 0.58391 0.59347 0.59586 0.60966 0.61727 0.62123 0.62625 0.63227 0.64184 0.64238 0.64745 0.65898 0.66657 0.67205 0.68449 0.68998 0.69098 0.69346 0.70090 0.70674 0.72183 0.73159 0.73584 0.74262 0.75079 0.75482 0.75753 0.76445 0.78084 0.78404 0.79173 0.80387 0.81109 0.82209 0.82778 0.83929 0.84949 0.85176 0.85618 0.87267 0.87900 0.89206 0.91061 0.92254 0.93078 0.95506 0.96711 0.97261 0.97506 0.98526 0.99379 1.01556 1.02095 1.02331 1.04244 1.04932 1.05536 1.06592 1.07904 1.09421 1.10127 1.10938 1.12245 1.12641 1.13079 1.14735 1.17198 1.17954 1.18556 1.19220 1.19501 1.21076 1.21926 1.22371 1.22751 1.24597 1.25224 1.26187 1.27261 1.29257 1.29816 1.31001 1.31918 1.32804 1.34098 1.35002 1.36491 1.37354 1.37937 1.38529 1.39368 1.40880 1.41521 1.42878 1.43858 1.44188 1.45677 1.46757 1.47454 1.48544 1.49290 1.50023 1.50542 1.51954 1.52662 1.53945 1.55602 1.57160 1.58060 1.58490 1.63522 1.64039 1.66110 1.67741 1.68710 1.69434 1.70767 1.72932 1.74965 1.76365 1.79029 1.81936 1.82898 1.85255 1.86311 1.87137 1.92893 1.94479 1.96932 1.98607 2.03220 2.03711 2.07912 2.10030 2.17815 2.23308 2.27718 2.34114 2.46571 2.47810 2.55335 2.64006 2.67939 2.68420 2.72045 2.73270 2.78646 2.80921 2.85872 2.88804 2.90189 2.92159 2.93752 2.94816 2.95936 2.97115 2.97886 3.01500 3.02832 3.03620 3.07150 3.08960 3.12038 3.12840 3.14637 3.15994 3.19710 3.21316 3.22610 3.23607 3.24631 3.26612 3.28458 3.30424 3.31461 3.33141 3.33678 3.35412 3.36164 3.37151 3.38587 3.39421 3.41097 3.43750 3.44707 3.46361 3.47666 3.48969 3.50319 3.50447 3.52771 3.53154 3.54233 3.56024 3.56038 3.58284 3.60125 3.61231 3.63170 3.63973 3.64996 3.67355 3.67880 3.68491 3.69602 3.70455 3.73044 3.73325 3.73708 3.75679 3.76777 3.78044 3.79099 3.81773 3.84027 3.84692 3.87801 3.88460 3.91178 3.91366 3.92862 3.94851 3.96173 3.96862 3.98960 4.00441 4.01109 4.01689 4.02046 4.02901 4.03897 4.04432 4.04977 4.06338 4.07499 4.09186 4.09747 4.11610 4.12099 4.13044 4.15153 4.17842 4.19199 4.20578 4.23967 4.25136 4.32069 4.32959 4.37327 4.39835 4.41892 4.43613 4.45182 4.47121 4.55423 4.56474 4.63879 4.66344 4.76374 4.79733 4.95514 4.96713 4.97404 5.05275 5.08848 5.09599 5.10533 5.15122 5.17383 5.18980 5.21290 5.23797 5.44108 5.52013 5.68109 5.98265 6.27386 6.95294 7.02659 7.04415 7.12811 7.14690 7.21796 7.46323 7.53861 7.55959 7.64443 23.77985 23.93601 24.04870 24.10335 24.17646 24.24596 24.28953 24.34271 24.37959 24.47777 50.17719 50.24183 1-A. -1.0068 -1.0821 -0.1154 1.4826 -62.8725 -69.4950 -72.9785 8.4109 0.4983 0.4338 5.5761 -1.0463 -4.5298 8.4109 0.4983 0.4338 -71.6136 2.5235 0.1901 -2.9007 -35.8056 6.1627 -4.9989 -4.2861 -0.3429 2.3811 -2427.2466 -729.4587 -128.0048 133.2524 41.0330 13.3994 6.8145 -0.6969 1.6119 -500.5089 -417.5100 -159.2268 -4.5145 -5.0717 8.3665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 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:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397827 0.000000 2.413534 1.382216 0.000000 2.799199 2.414890 1.401694 0.000000 2.418563 2.775278 2.400408 1.379492 0.000000 1.385906 2.394276 2.763861 2.400886 1.391468 0.000000 4.223283 2.826449 2.372489 3.618109 4.769698 5.005067 0.000000 3.698731 2.443358 1.363484 2.318626 3.594236 4.122752 1.410100 0.000000 4.153879 3.649903 2.389544 1.354689 2.373578 3.642122 4.047294 2.637763 0.000000 2.143885 1.082278 2.143981 3.398780 3.857499 3.372592 2.536773 2.731686 4.529967 0.000000 3.403246 3.857594 3.376629 2.123317 1.082402 2.160697 5.709853 4.441498 2.595479 4.939813 0.000000 2.140188 3.379543 3.847500 3.376683 2.141127 1.083664 6.070667 5.205688 4.511627 4.270645 2.482031 0.000000 4.146365 2.810961 2.692130 3.988841 5.003503 5.061102 1.093443 2.072835 4.569227 2.332117 5.986084 6.083979 0.000000 5.282079 3.890830 3.252705 4.325612 5.589662 5.979046 1.087339 2.007972 4.454394 3.615561 6.448857 7.056835 1.779586 0.000000 4.142967 2.807925 2.690306 3.985329 4.997629 5.054926 1.093329 2.073066 4.565685 2.322865 5.978831 6.077014 1.784174 1.779831 0.000000 4.534388 3.742564 2.366829 1.882830 3.151481 4.283703 3.439276 2.087637 0.962785 4.450231 3.524365 5.242097 4.053873 3.670197 4.051418 0.000000 1.510679 2.519334 3.793900 4.309738 3.809702 2.526180 5.180153 4.962316 5.664394 2.703705 4.685414 2.730156 4.927126 6.267466 4.932748 6.019446 0.000000 2.149517 2.891500 4.170901 4.788176 4.381900 3.172861 5.321776 5.237581 6.116500 2.881455 5.262478 3.378785 4.846567 6.389786 5.198569 6.413070 1.094765 0.000000 2.124392 3.399805 4.536639 4.771667 3.970442 2.581214 6.165157 5.801139 6.102647 3.748937 4.656614 2.327099 5.957576 7.248728 5.927252 6.594377 1.094283 1.754243 0.000000 2.513799 3.032185 4.349141 5.099209 4.807382 3.644856 5.246181 5.312884 6.414217 2.808634 5.726116 3.912377 5.089891 6.298155 4.705103 6.639111 1.496720 2.123566 2.125164 0.000000 2.836286 3.341332 4.487636 5.119022 4.801848 3.740119 5.467110 5.440390 6.372446 3.259579 5.651202 3.974786 5.522543 6.479698 4.804990 6.623520 2.200085 3.077918 2.556793 1.087308 0.000000 3.583953 3.794570 5.134788 6.090119 5.959272 4.838657 5.511599 5.890498 7.377430 3.207703 6.928526 5.148319 5.206301 6.503270 4.909317 7.479325 2.504615 2.614338 3.184112 1.326787 2.086426 0.000000 3.890748 4.049316 5.399986 6.403535 6.303462 5.179464 5.646814 6.107675 7.689381 3.382827 7.287099 5.492767 5.136901 6.620450 5.193158 7.763115 2.763653 2.414979 3.482913 2.105837 3.063574 1.085091 0.000000 4.469335 4.552100 5.816070 6.820815 6.763066 5.699819 5.935976 6.444772 8.060193 3.882010 7.729773 6.018649 5.723990 6.851659 5.180825 8.102938 3.490967 3.694794 4.094362 2.106653 2.425677 1.082899 1.849454 0.000000 C10H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 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:;;;;;;;;;;;;;;;;;;;;;;;; 1.4460238 0.6289017 0.4514255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 8 8 1 1 1 1 1 1 1 6 1 1 6 1 6 1 1 0.003892552 0.031155357 0.004581499 0.016298689 0.004644482 0.004122379 -0.050129550 -0.020946544 -0.013049461 -0.050928799 0.024132795 -0.009852233 -0.016348440 -0.036495273 -0.006921023 0.029698581 -0.016572330 0.005250735 -0.004944377 0.036339897 0.002409702 0.013790002 -0.005579836 0.002869271 0.010738727 -0.010238078 0.001188166 -0.005345130 0.001093037 -0.002885847 -0.004213179 0.001059695 -0.000935588 0.001676719 0.000511131 0.000586611 -0.005878848 0.019390800 0.000719782 -0.005849967 0.019961181 0.000016217 0.012507481 -0.006242017 0.002182041 0.046506495 -0.053492996 0.006268186 0.001788107 0.006950690 0.005961796 -0.008327684 0.005725851 0.008238941 -0.002372509 0.002698824 -0.008381577 0.023758769 -0.001078834 -0.012014204 0.000421805 -0.002812916 0.000863375 -0.008282802 -0.001042609 0.010818271 -0.000422995 0.001807777 0.000776124 0.001966354 -0.000970082 -0.002813163 0.053492996 0.016570898 8 -538.238504138 PT62443.300S 2024-01-25T14:13:59.000 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 1.168293 -1.086667 0.029772 0.139437 -0.058953 0.009023 -0.014747 -0.427340 -0.462301 0.096104 0.120830 0.090131 0.102231 0.103207 0.114256 0.230874 -0.525662 0.077091 0.076147 0.385344 0.126583 -0.447098 0.077580 0.075865 -0.00000 -19.25250 -19.23029 -10.28434 -10.28136 -10.27948 -10.22929 -10.22823 -10.22701 -10.22279 -10.21816 -10.21728 -10.21425 -1.12195 -1.08660 -0.88692 -0.82882 -0.78613 -0.77273 -0.73493 -0.69934 -0.63182 -0.61786 -0.58149 -0.57133 -0.54307 -0.51081 -0.50008 -0.49083 -0.46487 -0.45067 -0.44669 -0.44455 -0.42920 -0.42206 -0.39654 -0.38041 -0.36924 -0.36477 -0.36137 -0.35075 -0.33318 -0.27917 -0.25266 -0.22097 -0.00656 -0.00268 -0.00156 0.00902 0.01174 0.01979 0.02211 0.02634 0.03414 0.03748 0.04482 0.05382 0.05523 0.06038 0.06915 0.07678 0.08448 0.08758 0.09319 0.10173 0.10381 0.10958 0.11858 0.11942 0.12226 0.12496 0.13211 0.13269 0.13704 0.14149 0.14512 0.14590 0.14795 0.15326 0.15489 0.16233 0.16458 0.16654 0.17177 0.17416 0.17538 0.17995 0.18473 0.18938 0.19273 0.20550 0.20907 0.21292 0.21525 0.21924 0.22445 0.23562 0.24376 0.24869 0.25632 0.25973 0.26156 0.27094 0.27326 0.27968 0.28166 0.28646 0.28948 0.29876 0.30508 0.31081 0.31791 0.32073 0.32519 0.33175 0.34062 0.35143 0.35574 0.36083 0.36973 0.37872 0.38420 0.38791 0.39610 0.41704 0.42618 0.42784 0.43804 0.44642 0.45749 0.47356 0.48148 0.49504 0.50340 0.51207 0.52733 0.53704 0.53785 0.55255 0.55959 0.56572 0.57107 0.57477 0.57965 0.58430 0.59231 0.60019 0.60381 0.60941 0.61659 0.62397 0.62840 0.63605 0.63978 0.64692 0.65928 0.66046 0.67094 0.68079 0.68236 0.68815 0.69145 0.69997 0.70816 0.71015 0.72831 0.73317 0.73792 0.73881 0.75305 0.75958 0.76701 0.77226 0.78172 0.78782 0.79470 0.81010 0.81226 0.82255 0.82626 0.82904 0.83741 0.84976 0.85452 0.86492 0.89004 0.89227 0.89836 0.90640 0.92065 0.93745 0.95404 0.96286 0.97208 0.97725 0.98912 1.00489 1.02244 1.02623 1.03519 1.04538 1.06005 1.06624 1.08192 1.09084 1.09929 1.11210 1.12191 1.13147 1.13769 1.14101 1.14669 1.16327 1.17175 1.18191 1.19355 1.20522 1.21048 1.21982 1.23340 1.24764 1.25132 1.25876 1.27518 1.28267 1.29786 1.30330 1.30822 1.32416 1.32673 1.33882 1.35095 1.36897 1.37646 1.38733 1.39096 1.40052 1.41680 1.44316 1.44468 1.45296 1.45578 1.47187 1.47650 1.49021 1.49712 1.50270 1.51583 1.52592 1.53656 1.54445 1.54778 1.56403 1.57405 1.59628 1.60790 1.62842 1.63330 1.65462 1.66685 1.68504 1.70124 1.70715 1.74076 1.76883 1.78320 1.80888 1.83238 1.85428 1.88493 1.91334 1.92918 1.95068 1.96535 1.98345 2.02327 2.03762 2.10577 2.16586 2.17102 2.27187 2.38664 2.44456 2.48354 2.52824 2.54137 2.60795 2.67042 2.69456 2.73022 2.78852 2.82396 2.84090 2.87218 2.87479 2.88282 2.89490 2.92123 2.93932 2.94443 2.95734 2.97397 2.99981 3.02746 3.05191 3.07168 3.11069 3.15412 3.17104 3.19392 3.20275 3.21121 3.21370 3.23303 3.24179 3.26803 3.28084 3.28735 3.29501 3.29881 3.32322 3.32930 3.34066 3.36838 3.38569 3.38813 3.39496 3.40392 3.41380 3.42586 3.44923 3.46240 3.47600 3.48141 3.50823 3.51669 3.52561 3.54222 3.55233 3.57127 3.57603 3.59955 3.60870 3.61753 3.63562 3.64400 3.64683 3.66708 3.68016 3.68476 3.71754 3.72767 3.73447 3.74211 3.75755 3.77374 3.78676 3.79096 3.82072 3.82997 3.83469 3.84560 3.86495 3.89551 3.90434 3.92119 3.94515 3.96120 3.96651 3.98217 3.99885 4.00926 4.01645 4.02210 4.03293 4.04566 4.05006 4.06094 4.06505 4.07381 4.10974 4.14214 4.14572 4.16123 4.17311 4.17926 4.20194 4.23008 4.24243 4.26553 4.28011 4.30035 4.30896 4.31739 4.37833 4.41921 4.43186 4.44929 4.47659 4.49458 4.59314 4.62150 4.76288 4.79139 4.92994 4.96732 5.03544 5.03866 5.07955 5.10383 5.10630 5.13129 5.16353 5.20362 5.21242 5.26160 5.37347 5.57655 5.71375 5.99176 6.28890 6.94066 6.96370 7.04191 7.08408 7.12122 7.22172 7.38920 7.48294 7.56214 7.60521 23.82145 23.91418 24.08296 24.09741 24.17542 24.20776 24.29476 24.31461 24.34035 24.40249 50.16244 50.23210 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 0.819870 0.040819 -0.015828 -0.199327 -0.180994 -0.484672 -0.036838 -0.502146 -0.433849 0.059762 0.129211 0.083976 0.097968 0.117691 0.099485 0.288989 0.080249 0.070082 0.097884 0.073911 0.116269 -0.468689 0.066281 0.079896 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8550 -2.2988 0.2562 2.4660 -74.3517 -62.9371 -73.2110 4.8927 0.3339 -0.4474 -4.1851 7.2295 -3.0444 4.8927 0.3339 -0.4474 -30.1277 -15.1652 -1.6864 -11.3018 -23.9227 0.9647 -0.6985 -7.4111 0.1498 -0.0616 -2228.5635 -898.7089 -134.4864 37.7761 7.6256 37.4751 -5.2074 0.7754 -2.4328 -501.1699 -371.1169 -198.0076 7.2083 0.0653 0.5295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -538.2385041 3.622E-9 4.224E-6 1.4197171,0.0472875,-1.4670046,-5.1784738,1.7378598,-1.8248116 C01 [X(C10H12O2)] -0.0858152 0.9090199 -0.3280521 0.000008903 -0.000003444 -0.000005180 -0.000001527 -0.000004454 0.000004475 0.000009413 -0.000004831 0.000009043 -0.000006469 -0.000010967 -0.000005572 -0.000001308 0.000005047 0.000000739 -0.000004558 0.000003309 0.000000387 -0.000010098 0.000003856 -0.000013553 0.000001326 0.000009816 -0.000001386 0.000008525 0.000003204 0.000000913 -0.000000520 -0.000000850 -0.000000021 0.000003750 -0.000000759 -0.000000641 0.000000392 -0.000000538 -0.000000182 0.000000314 0.000000128 0.000002638 -0.000001927 0.000001867 0.000001120 0.000000342 -0.000002838 0.000003936 -0.000002084 0.000001606 0.000000974 -0.000006020 -0.000004392 0.000001709 -0.000001249 0.000000126 -0.000001139 0.000002583 0.000001850 -0.000000144 0.000001109 0.000002904 0.000000154 -0.000003079 0.000000512 0.000000296 0.000005030 -0.000002197 0.000001466 -0.000002099 0.000001149 -0.000000468 -0.000000749 -0.000000106 0.000000435 152.1058 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:;;;;;;;;;;;;;;;;;;;;;;;;