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/27117.1.all.q/Gau-24350.inp" -scrdir="/scratch/27117.1.all.q/" nprocshared=20 mem=80GB chk=eugenol_20.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 1.4098 1.352 1.5076 1.3595 1.0809 1.4095 1.4136 1.3539 1.3992 1.3465 1.0832 1.084 1.4285 1.1112 1.1111 1.1092 1.0141 1.1126 1.1111 1.5046 1.0863 1.336 1.0857 1.0851 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 24 119.366 120.4496 120.1826 120.055 118.5037 121.441 118.5597 123.9846 117.4557 120.0502 118.9618 120.9879 120.9866 120.1664 118.847 120.9812 120.0604 118.9584 110.5507 110.5641 108.7573 110.8842 107.9994 107.9877 118.6851 113.8507 109.142 110.8646 110.3448 106.9582 111.5348 107.9488 118.8666 121.9699 119.1634 121.2082 119.9451 118.8465 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 -0.317 179.8809 -179.8178 0.3801 0.4025 -179.6562 179.9046 -0.1541 124.7017 7.1396 -112.403 -54.795 -172.3571 68.1004 0.0134 -179.97 179.8095 -0.1739 0.2115 -179.8519 -179.804 0.1325 -0.9415 179.075 -0.1346 179.8373 179.9301 -0.0979 179.8292 -0.2349 -0.1789 179.8791 179.8488 -0.0932 -61.1165 62.063 -179.5299 61.4755 -118.6294 -177.0382 2.8569 -59.8168 120.0783 0.1388 179.9715 -179.9665 -0.1337 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 648 468 668.0733541954 24 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00337 0.01147 0.01455 0.01632 0.01668 0.01702 0.02104 0.02223 0.02232 0.02356 0.02426 0.02652 0.02740 0.02766 0.02885 0.02939 0.04784 0.06384 0.09915 0.10118 0.10589 0.13651 0.14434 0.15721 0.15984 0.15998 0.16001 0.16007 0.16009 0.16019 0.16133 0.17289 0.20814 0.21583 0.22141 0.23009 0.23954 0.24668 0.24794 0.27361 0.31322 0.31700 0.32069 0.32421 0.32476 0.32633 0.32959 0.33417 0.35267 0.35322 0.35384 0.35539 0.35738 0.36147 0.40869 0.41586 0.41757 0.44168 0.45790 0.47039 0.51710 0.52117 0.54057 0.58133 0.59901 -5.62945493e-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 2.63804 2.61817 2.85640 2.62248 2.04476 2.65123 2.55606 2.61258 2.56679 2.62699 2.05146 2.04647 2.65873 2.06820 2.06821 2.05499 1.81181 2.06884 2.06885 2.82722 2.05462 2.50670 2.05031 2.04629 2.06875 2.09909 2.11518 2.12297 2.07401 2.08620 2.07986 2.18171 2.02161 2.08094 2.04897 2.15327 2.11363 2.07617 2.09338 2.10018 2.09392 2.08908 1.94675 1.94672 1.85102 1.90614 1.90599 1.90594 2.05132 1.89577 1.91998 1.89283 1.98268 1.85628 1.90439 1.90336 2.02197 2.17960 2.08159 2.11766 2.12171 2.04380 0.00656 -3.13596 -3.11606 0.02460 -0.00651 3.13055 3.11593 -0.03020 1.79510 -0.22843 -2.34764 -1.32701 2.93264 0.81343 -0.00249 -3.14065 3.14004 0.00188 -0.00167 -3.13898 3.13680 -0.00051 -0.00261 -3.14087 0.00167 -3.13731 3.13871 -0.00027 3.13833 0.00121 0.00250 -3.13457 3.14146 0.00439 -1.06717 1.06952 -3.14045 1.00767 -2.12681 -3.12650 0.02220 -1.10564 2.04306 0.00250 -3.13500 -3.13176 0.01392 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00001 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 -0.00001 -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 -0.00001 -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 -0.00001 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 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 0.00000 0.00002 0.00006 0.00007 0.00050 0.00049 0.00049 0.00044 0.00044 0.00044 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 -0.00007 -0.00008 -0.00007 -0.00008 -0.00007 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00005 0.00002 0.00004 -0.00000 -0.00005 0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00004 -0.00002 -0.00006 0.00006 0.00004 0.00005 0.00007 0.00006 0.00007 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00041 -0.00041 -0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00006 0.00001 0.00005 0.00003 0.00007 0.00033 0.00034 0.00033 0.00014 0.00015 0.00012 0.00014 0.00015 0.00016 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 0.00004 0.00001 0.00004 -0.00000 -0.00004 0.00002 0.00003 0.00001 -0.00004 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 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 -0.00003 0.00004 0.00001 0.00055 0.00053 0.00054 0.00052 0.00050 0.00050 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00036 -0.00037 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00006 0.00001 0.00004 0.00004 0.00006 0.00028 0.00029 0.00028 0.00006 0.00008 0.00004 0.00006 0.00007 0.00009 -0.00004 -0.00004 -0.00002 -0.00002 2.63800 2.61821 2.85641 2.62252 2.04476 2.65119 2.55607 2.61262 2.56680 2.62696 2.05146 2.04647 2.65874 2.06819 2.06821 2.05499 1.81180 2.06883 2.06885 2.82723 2.05461 2.50670 2.05031 2.04629 2.06875 2.09912 2.11515 2.12298 2.07402 2.08619 2.07986 2.18169 2.02163 2.08095 2.04899 2.15324 2.11364 2.07614 2.09340 2.10018 2.09389 2.08911 1.94676 1.94671 1.85102 1.90615 1.90599 1.90593 2.05133 1.89574 1.91997 1.89283 1.98266 1.85630 1.90440 1.90337 2.02198 2.17959 2.08160 2.11766 2.12171 2.04380 0.00654 -3.13597 -3.11611 0.02456 -0.00650 3.13053 3.11597 -0.03019 1.79565 -0.22790 -2.34710 -1.32649 2.93314 0.81394 -0.00246 -3.14064 3.14006 0.00188 -0.00168 -3.13902 3.13681 -0.00053 -0.00296 -3.14125 0.00166 -3.13735 3.13873 -0.00028 3.13830 0.00115 0.00251 -3.13453 3.14150 0.00446 -1.06689 1.06981 -3.14017 1.00774 -2.12673 -3.12646 0.02226 -1.10557 2.04315 0.00246 -3.13504 -3.13178 0.01390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001209 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.142458e-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 1.396 1.3855 1.5115 1.3878 1.082 1.403 1.3526 1.3825 1.3583 1.3901 1.0856 1.0829 1.4069 1.0944 1.0944 1.0875 0.9588 1.0948 1.0948 1.4961 1.0873 1.3265 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 24 118.5308 120.2692 121.1908 121.6375 118.832 119.5305 119.1674 125.0027 115.8297 119.2293 117.3972 123.373 121.1023 118.9557 119.9418 120.3316 119.9725 119.6954 111.5407 111.5388 106.0558 109.214 109.2051 109.2025 117.5322 108.6197 110.0065 108.4512 113.599 106.3568 109.1136 109.0548 115.8506 124.8817 119.2665 121.3331 121.5651 117.1013 -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 0.3759 -179.6774 -178.5371 1.4096 -0.3727 179.3673 178.5299 -1.7301 102.8516 -13.0883 -134.51 -76.0321 168.028 46.6063 -0.1424 -179.9461 179.9113 0.1076 -0.0958 -179.8506 179.7256 -0.0292 -0.1493 -179.9588 0.0959 -179.7548 179.8351 -0.0155 179.813 0.0693 0.1433 -179.5975 179.9925 0.2517 -61.1441 61.2791 -179.9346 57.7355 -121.8572 -179.1354 1.272 -63.3486 117.0588 0.1432 -179.6225 -179.4366 -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 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 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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 1.016739 -0.109395 -0.203110 -0.149082 -0.134789 -0.446583 -0.037600 -0.423424 -0.426966 0.106625 0.074619 0.079786 0.083935 0.080694 0.117117 0.252015 0.204639 0.069679 0.070033 -0.094126 0.115887 -0.382745 0.062291 0.073760 -0.00000 -19.23750 -19.23427 -10.28191 -10.28122 -10.27119 -10.22896 -10.22677 -10.22619 -10.22361 -10.22139 -10.21579 -10.21213 -1.11144 -1.08907 -0.88597 -0.82768 -0.78226 -0.77351 -0.72643 -0.69877 -0.64370 -0.61148 -0.57524 -0.56718 -0.53313 -0.51922 -0.49026 -0.48121 -0.47206 -0.45441 -0.44801 -0.43565 -0.42815 -0.41935 -0.38552 -0.38401 -0.36854 -0.36052 -0.35609 -0.34413 -0.33023 -0.27619 -0.25321 -0.21776 -0.00728 -0.00189 0.00142 0.00716 0.01229 0.01388 0.02567 0.02876 0.03004 0.03951 0.04115 0.05138 0.05946 0.06644 0.06939 0.07750 0.08087 0.08763 0.09785 0.09901 0.10273 0.10748 0.11386 0.11705 0.12322 0.12668 0.12942 0.13828 0.13884 0.14169 0.14343 0.14547 0.14770 0.15511 0.15860 0.16074 0.16603 0.16744 0.17007 0.17481 0.17979 0.18075 0.18533 0.19131 0.19300 0.20313 0.20440 0.21301 0.22444 0.22868 0.23186 0.23895 0.24691 0.25024 0.25646 0.25813 0.26420 0.26818 0.28165 0.28629 0.28757 0.28885 0.29589 0.29910 0.30252 0.30946 0.31590 0.32580 0.32987 0.33652 0.34422 0.35171 0.35377 0.36470 0.37218 0.37412 0.38442 0.39779 0.39922 0.41441 0.41656 0.42341 0.44723 0.44965 0.46616 0.48119 0.48978 0.51008 0.51538 0.51592 0.53742 0.54345 0.54641 0.55193 0.55654 0.56121 0.57556 0.57839 0.57967 0.59190 0.59608 0.59853 0.60320 0.60637 0.61298 0.61776 0.62443 0.63585 0.64022 0.64930 0.65094 0.66840 0.67222 0.67520 0.68236 0.68814 0.69173 0.69823 0.70472 0.70919 0.72255 0.72569 0.73159 0.73486 0.74579 0.75422 0.75999 0.77083 0.77984 0.78953 0.80270 0.81070 0.81717 0.82225 0.82883 0.83615 0.84616 0.85691 0.86298 0.87087 0.88528 0.89022 0.90410 0.91163 0.93472 0.93719 0.96065 0.96413 0.97525 0.97789 0.98984 0.99374 1.00499 1.01631 1.03823 1.04341 1.04749 1.06583 1.07503 1.08103 1.08447 1.11139 1.12733 1.13560 1.14500 1.15553 1.15783 1.16717 1.17368 1.18444 1.19613 1.21163 1.21920 1.22264 1.23337 1.24320 1.24807 1.26585 1.27258 1.28961 1.29730 1.30093 1.31401 1.31979 1.33308 1.34594 1.35122 1.35729 1.36424 1.38374 1.40190 1.40725 1.42709 1.42783 1.44316 1.45881 1.46275 1.46738 1.48629 1.48899 1.49407 1.50356 1.51001 1.51873 1.52550 1.54083 1.55237 1.56282 1.57569 1.57906 1.59155 1.63029 1.63562 1.64957 1.66053 1.68340 1.70269 1.71452 1.71763 1.74019 1.77550 1.80112 1.83744 1.85084 1.88583 1.88808 1.93297 1.94545 1.96408 1.99630 2.03326 2.05003 2.11016 2.16885 2.17750 2.27166 2.38082 2.43231 2.46711 2.53672 2.55006 2.61270 2.66189 2.69354 2.73411 2.77047 2.81994 2.82583 2.86578 2.88469 2.89305 2.90635 2.92139 2.93087 2.93709 2.95077 2.97782 3.00339 3.03127 3.04163 3.07607 3.10645 3.15994 3.17251 3.19598 3.19898 3.20494 3.21548 3.23035 3.24074 3.25986 3.27169 3.28347 3.28860 3.31851 3.32459 3.33613 3.37007 3.37735 3.38737 3.39312 3.39503 3.40816 3.41407 3.42242 3.44620 3.45984 3.46378 3.48517 3.50180 3.51849 3.53606 3.54275 3.55053 3.57985 3.58482 3.60592 3.61359 3.62133 3.63598 3.64384 3.64657 3.66562 3.68015 3.68986 3.70888 3.71903 3.72347 3.74079 3.74691 3.76781 3.78111 3.78581 3.81468 3.82036 3.83906 3.86473 3.87623 3.89177 3.90103 3.91293 3.95596 3.95880 3.96739 3.97967 3.99046 4.00816 4.01325 4.02408 4.02997 4.04240 4.05100 4.06254 4.07420 4.07768 4.09858 4.13187 4.14436 4.15211 4.16323 4.19365 4.19828 4.20858 4.23693 4.25947 4.27461 4.28475 4.29521 4.32138 4.35740 4.40454 4.42174 4.45621 4.46435 4.50354 4.58692 4.63855 4.74711 4.81285 4.91953 4.97337 5.03029 5.04285 5.08162 5.10788 5.12054 5.13335 5.16340 5.20327 5.21488 5.26074 5.35623 5.54154 5.77810 6.01045 6.27502 6.93561 6.96915 7.05375 7.10129 7.13851 7.21265 7.34370 7.53842 7.55909 7.61362 23.82397 23.91536 24.08243 24.10628 24.17292 24.20202 24.29213 24.31087 24.34137 24.41049 50.16668 50.23878 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 1.070473 -0.144088 -0.216902 0.005027 -0.125540 -0.614132 -0.050566 -0.410481 -0.410183 0.094697 0.073968 0.098544 0.087718 0.086533 0.125861 0.244634 0.048231 0.071663 0.066046 0.095300 0.113757 -0.457644 0.063948 0.083135 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5196 -0.3051 -0.1063 0.6119 -74.8532 -58.3821 -73.2958 2.5438 -0.4707 0.1985 -6.0095 10.4616 -4.4521 2.5438 -0.4707 0.1985 -10.5994 23.2000 2.2913 -42.1448 0.2579 -1.9625 -2.4842 -2.6504 1.1998 0.8011 -2602.3826 -682.7827 -128.6079 91.1558 -5.3662 -44.7343 3.0240 -1.6152 1.6074 -514.3741 -437.0984 -165.5296 5.1536 -6.6043 -0.9076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -538.231146 3.122E-9 8.817E-6 -4.4616386,7.7301791,-3.2685405,1.892167,-0.2643353,0.77833 C01 [X(C10H12O2)] 0.2051712 -0.1174951 -0.0452808 -0.000008084 -0.000024923 -0.000006713 0.000020619 -0.000005614 -0.000000552 0.000000945 0.000030252 -0.000002410 -0.000011977 -0.000029609 -0.000002711 0.000025099 0.000003626 0.000001546 -0.000013831 0.000031728 0.000002494 0.000003482 -0.000000987 -0.000008237 -0.000007908 -0.000005600 0.000013396 -0.000005377 0.000008779 -0.000000769 -0.000000619 0.000000505 0.000000504 -0.000003487 0.000001034 -0.000001874 0.000001176 -0.000003712 -0.000002347 -0.000000772 0.000000018 0.000003548 -0.000003227 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