Gaussian 16 GINC-GARGANTA ALCAMI Optimization benazolin_ethyl CONF9 octanol EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 70 70 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C11H10ClNO3S)] C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 261.64059999999984 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6985,-1.6563,1.9498;-2.2344,1.1008,-1.5533;2.0038,.6204,-.3113;-.7827,3.0318,-.5064;2.8151,1.1172,1.716;-.5127,.9175,.3582;-.9381,-.3869,.139;.4777,1.3518,1.3165;-1.9107,-.4644,-.8656;-1.049,1.8557,-.4868;-.5423,-1.5775,.7451;-2.5033,-1.6524,-1.2474;1.9004,1.0066,.9407;-1.1341,-2.7764,.3724;-2.1103,-2.8169,-.6099;3.3043,.2632,-.8123;3.1727,.0324,-2.2949;.4157,2.4388,1.3912;.2539,.9728,2.3106;-3.2531,-1.6723,-2.0266;-.8185,-3.6906,.8562;-2.5561,-3.7632,-.8822;4.0142,1.0646,-.6022;3.6474,-.6378,-.2997;2.4678,-.7679,-2.5198;2.8514,.9358,-2.8136;4.1437,-.2552,-2.698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484862/Gau-254515.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484862/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Optimization benazolin_ethyl CONF9 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7313 1.74 1.7642 1.3143 1.4388 1.206 1.2041 1.3894 1.4449 1.3718 1.4005 1.3934 1.5114 1.0913 1.0872 1.3814 1.3879 1.3845 1.0815 1.3854 1.0814 1.081 1.5062 1.0911 1.0919 1.09 1.0901 1.09 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 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 91.2048 118.408 126.6323 115.1612 118.0952 112.1965 130.2876 117.5138 114.3079 107.8093 111.1321 107.3363 109.9662 105.8425 111.2768 125.7763 122.9418 123.7648 110.0259 126.201 123.0332 116.9453 120.0122 118.3117 120.8157 120.8724 125.4896 112.2073 122.2776 121.0668 119.0567 119.8753 120.1287 120.208 119.6607 107.5666 109.7988 108.992 111.0343 111.2885 108.1404 111.845 111.5381 109.0657 108.6432 107.8264 107.7721 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 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 0.2493 -178.9457 178.6778 -2.3146 1.6045 179.7939 -172.9596 -52.0221 66.2629 -179.8964 -0.4364 -3.8336 175.6264 73.2271 -167.5293 -51.962 -102.7332 16.5104 132.0777 3.9308 -177.0915 -179.6502 -0.6725 1.8805 -178.8977 -177.655 1.5668 -2.3002 178.8406 177.136 -1.7231 13.0956 -168.6481 -106.4141 71.8423 138.8976 -42.8461 178.7917 -1.0366 -0.3145 179.8572 -178.2313 1.369 0.6958 -179.7039 -0.789 179.8063 179.0391 -0.3656 0.6056 -179.9864 -178.9914 0.4165 -59.9742 61.9284 -179.1512 179.8674 -58.2299 60.6905 59.3471 -178.7502 -59.8298 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|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 0.10000e-02 0.10000e-05 F 467 A 450 A 723 467 1506.8918633232 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 450 RedAO= T EigKep= 1.52D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.13D-07 NBFU= 448 Berny optimization. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00254 0.00504 0.00686 0.00892 0.01646 0.01986 0.02035 0.02116 0.02222 0.02272 0.02292 0.02294 0.02322 0.02645 0.02962 0.04293 0.04793 0.05348 0.05528 0.05628 0.05739 0.05944 0.06541 0.10509 0.11246 0.13470 0.14118 0.15838 0.15974 0.15997 0.16007 0.16058 0.16129 0.21533 0.22119 0.22447 0.23183 0.24164 0.24508 0.24914 0.25056 0.25101 0.25150 0.25800 0.26141 0.27522 0.29753 0.31106 0.31930 0.32980 0.34547 0.34659 0.34738 0.34806 0.34821 0.34861 0.35209 0.35831 0.35843 0.35892 0.36759 0.36995 0.39879 0.42038 0.44695 0.46327 0.47405 0.48175 0.48547 0.51879 0.59800 0.68069 1.01823 1.02374 -1.57037144e-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 R25 R26 R27 R28 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.33413 3.32845 3.37864 2.50650 2.76379 2.29941 2.29245 2.65395 2.75717 2.61241 2.66529 2.64888 2.87002 2.06094 2.05421 2.62258 2.63373 2.62798 2.04681 2.63048 2.04576 2.04686 2.85395 2.06335 2.06333 2.06554 2.06542 2.06638 1.58707 2.05318 2.21753 2.01134 2.04929 1.95984 2.27729 2.04603 2.00430 1.87342 1.93781 1.86787 1.90196 1.87259 1.94439 2.19303 2.14570 2.16224 1.92095 2.19997 2.15216 2.03172 2.09928 2.06698 2.10387 2.11233 2.18616 1.97023 2.12673 2.11151 2.07384 2.09784 2.09679 2.09805 2.08834 1.86588 1.88657 1.88390 1.96255 1.96033 1.90135 1.93442 1.93695 1.90702 1.89979 1.89264 1.89201 0.00963 -3.12067 3.11534 -0.03324 0.03907 -3.11486 3.08613 -1.08044 0.97362 -3.07439 0.05857 -0.04400 3.08896 1.23759 -2.97137 -0.92975 -1.79068 0.28354 2.32516 0.05017 -3.09860 3.09183 -0.05693 0.01629 -3.13623 -3.11791 0.01275 -0.00793 3.14015 3.12468 -0.01043 0.11567 -3.03778 -1.96165 1.16808 2.30184 -0.85160 3.12299 -0.01439 -0.00607 3.13973 -3.13361 0.00620 0.00193 -3.14145 -0.00306 -3.14062 3.13430 -0.00326 0.00510 -3.14050 -3.13469 0.00290 -1.04957 1.06359 -3.13419 -3.11733 -1.00417 1.08123 1.01367 3.12682 -1.07096 -0.00001 -0.00001 0.00000 -0.00002 -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 -0.00001 -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 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0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00006 0.00001 -0.00014 -0.00010 0.00002 0.00001 0.00003 0.00002 0.00002 0.00006 0.00007 0.00003 0.00006 0.00006 -0.00001 0.00002 0.00001 -0.00004 -0.00010 -0.00001 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 0.00010 0.00003 0.00010 0.00003 -0.00004 -0.00001 -0.00006 -0.00003 -0.00005 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00006 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00008 -0.00008 -0.00008 -0.00005 -0.00004 -0.00005 -0.00011 -0.00010 -0.00011 -0.00003 -0.00004 0.00001 -0.00007 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00012 -0.00011 0.00025 0.00034 -0.00015 -0.00012 -0.00016 0.00022 0.00026 -0.00021 -0.00018 -0.00020 -0.00016 -0.00017 0.00024 0.00029 0.00027 0.00020 0.00022 -0.00019 -0.00017 0.00012 0.00010 0.00009 0.00007 -0.00018 -0.00010 -0.00014 -0.00007 -0.00020 -0.00012 -0.00025 -0.00016 -0.00024 -0.00016 -0.00004 -0.00005 -0.00002 -0.00003 0.00008 0.00007 0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00004 0.00005 0.00005 0.00006 0.00006 0.00019 0.00020 0.00019 0.00016 0.00017 0.00017 0.00016 0.00017 0.00017 0.00001 -0.00002 0.00002 -0.00005 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00005 -0.00004 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00006 -0.00010 0.00012 0.00023 -0.00013 -0.00011 -0.00012 0.00024 0.00028 -0.00015 -0.00011 -0.00017 -0.00010 -0.00011 0.00023 0.00030 0.00028 0.00016 0.00012 -0.00019 -0.00023 0.00007 0.00005 0.00004 0.00002 -0.00008 -0.00007 -0.00004 -0.00003 -0.00025 -0.00013 -0.00031 -0.00019 -0.00029 -0.00017 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00011 0.00012 0.00011 0.00011 0.00013 0.00011 0.00006 0.00007 0.00006 3.33413 3.32843 3.37866 2.50644 2.76383 2.29939 2.29247 2.65396 2.75717 2.61241 2.66529 2.64887 2.87003 2.06093 2.05421 2.62258 2.63373 2.62798 2.04680 2.63048 2.04575 2.04686 2.85393 2.06334 2.06333 2.06554 2.06542 2.06638 1.58707 2.05317 2.21751 2.01134 2.04928 1.95983 2.27729 2.04603 2.00429 1.87344 1.93781 1.86792 1.90192 1.87256 1.94440 2.19302 2.14570 2.16225 1.92095 2.19997 2.15217 2.03171 2.09928 2.06698 2.10386 2.11233 2.18617 1.97023 2.12671 2.11151 2.07385 2.09782 2.09679 2.09805 2.08834 1.86585 1.88657 1.88386 1.96258 1.96036 1.90136 1.93443 1.93696 1.90700 1.89979 1.89263 1.89200 0.00964 -3.12064 3.11528 -0.03333 0.03919 -3.11462 3.08600 -1.08055 0.97350 -3.07415 0.05885 -0.04415 3.08885 1.23742 -2.97146 -0.92986 -1.79046 0.28384 2.32545 0.05033 -3.09848 3.09164 -0.05717 0.01636 -3.13618 -3.11788 0.01277 -0.00801 3.14008 3.12464 -0.01046 0.11543 -3.03791 -1.96196 1.16789 2.30156 -0.85178 3.12298 -0.01441 -0.00607 3.13973 -3.13359 0.00621 0.00195 -3.14145 -0.00308 -3.14063 3.13429 -0.00326 0.00511 -3.14050 -3.13465 0.00292 -1.04946 1.06371 -3.13408 -3.11721 -1.00405 1.08135 1.01372 3.12689 -1.07090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001311 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.371079e-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 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7643 1.7613 1.7879 1.3264 1.4625 1.2168 1.2131 1.4044 1.459 1.3824 1.4104 1.4017 1.5188 1.0906 1.087 1.3878 1.3937 1.3907 1.0831 1.392 1.0826 1.0832 1.5102 1.0919 1.0919 1.093 1.093 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9326 117.6387 127.0549 115.2411 117.4158 112.2904 130.4788 117.2291 114.8379 107.3391 111.0282 107.0211 108.9742 107.2915 111.4053 125.6516 122.9398 123.8872 110.0625 126.049 123.3099 116.409 120.2801 118.4292 120.5427 121.0277 125.2575 112.8861 121.8526 120.9806 118.8222 120.1971 120.1373 120.2091 119.6532 106.907 108.0927 107.9397 112.4459 112.3185 108.9392 110.8342 110.9789 109.2641 108.85 108.44 108.4041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 0.5516 -178.8013 178.4958 -1.9044 2.2385 -178.4682 176.8222 -61.9044 55.7845 -176.1496 3.3556 -2.5209 176.9844 70.9089 -170.2469 -53.2705 -102.5986 16.2456 133.222 2.8745 -177.5364 177.1489 -3.2621 0.9336 -179.693 -178.6432 0.7303 -0.4542 179.9175 179.031 -0.5973 6.6275 -174.0518 -112.3945 66.9261 131.886 -48.7934 178.9341 -0.8244 -0.348 179.8935 -179.5429 0.3552 0.1103 -179.9916 -0.1751 -179.944 179.5821 -0.1867 0.2925 -179.9374 -179.6042 0.1659 -60.1358 60.9389 -179.576 -178.6097 -57.5349 61.9502 58.0789 179.1536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0300207147 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6985,-1.6563,1.9498;-2.2344,1.1008,-1.5533;2.0038,.6204,-.3113;-.7827,3.0318,-.5064;2.8151,1.1172,1.7159;-.5127,.9175,.3582;-.9381,-.3869,.139;.4777,1.3518,1.3165;-1.9107,-.4644,-.8656;-1.049,1.8557,-.4868;-.5423,-1.5775,.7451;-2.5033,-1.6524,-1.2474;1.9004,1.0066,.9407;-1.1341,-2.7764,.3724;-2.1103,-2.8169,-.6099;3.3043,.2632,-.8123;3.1727,.0324,-2.2949;.4157,2.4388,1.3912;.2539,.9728,2.3106;-3.2531,-1.6723,-2.0266;-.8185,-3.6906,.8562;-2.5561,-3.7632,-.8822;4.0142,1.0646,-.6022;3.6474,-.6378,-.2997;2.4678,-.7679,-2.5198;2.8514,.9358,-2.8136;4.1437,-.2552,-2.698; 0.000000 5.336237 0.000000 3.464053 4.442418 0.000000 5.495943 2.632824 3.690149 0.000000 3.496725 6.015435 2.239356 4.642085 0.000000 3.259577 2.579083 2.620837 2.300124 3.599643 0.000000 2.751163 2.599530 3.141942 3.482521 4.339983 1.389422 0.000000 3.082023 3.956517 2.348059 2.780986 2.382869 1.444920 2.532601 0.000000 4.019398 1.740004 4.099683 3.691181 5.612462 2.315628 1.400497 3.710139 0.000000 4.617913 1.764175 3.297853 1.206010 4.508740 1.371807 2.330900 2.415902 2.503799 0.000000 1.731263 3.913965 3.525515 4.782229 4.413216 2.525039 1.393402 3.154071 2.388716 3.682559 0.000000 4.524811 2.783218 5.133778 5.044918 6.688636 3.625640 2.444116 4.948297 1.381395 3.873036 2.796619 0.000000 3.090966 4.829640 1.314285 3.659877 1.204104 2.483987 3.262154 1.511435 4.466740 3.384921 3.561324 5.590277 0.000000 2.664833 4.466723 4.674566 5.884770 5.706258 3.745847 2.408863 4.531176 2.735150 4.711857 1.387940 2.400361 4.882864 0.000000 3.973428 4.031582 5.369276 5.998293 6.719048 4.175532 2.799931 5.271292 2.374693 4.793130 2.414600 1.384490 5.754034 1.385414 0.000000 4.254858 5.650456 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3.52125 3.58753 3.62355 3.66043 3.72771 3.74328 3.81065 3.82043 3.82940 3.83208 3.83652 3.92870 3.95702 4.02516 4.07027 4.10339 4.12000 4.13024 4.18788 4.31073 4.83517 4.88547 5.01636 5.03395 5.07375 5.07964 5.21075 5.22600 5.40447 5.69023 5.76500 5.88842 8.01284 9.84738 17.29825 17.50066 17.54984 23.51039 23.84433 23.87575 23.87800 23.88884 23.92449 23.95209 24.00120 24.03282 24.08354 24.19099 25.97010 26.36334 26.73114 35.57204 49.91721 50.00940 50.02127 189.18910 215.85305 1-A. -3.5322 3.5505 3.5891 6.1615 -108.4330 -123.5946 -107.6176 -5.8693 5.7327 -0.0981 4.7820 -10.3795 5.5975 -5.8693 5.7327 -0.0981 -41.8677 66.7392 -3.7200 -6.3360 -1.8787 63.2447 15.8561 -0.6669 20.9638 -0.9518 -2807.8782 -1993.1948 -983.5120 -59.5738 59.6166 -23.4621 -42.4195 32.5829 -0.0722 -739.0765 -607.6277 -500.5672 33.5869 -19.3315 -3.9657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 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5.610543 4.188741 4.669568 4.658210 4.738639 5.169848 5.130247 4.784108 5.754010 3.632447 5.394287 5.850788 1.510245 0.000000 4.196728 4.208659 3.015324 2.305315 2.729189 2.065584 3.399777 1.090602 4.382387 2.448656 4.217702 5.716098 2.113227 5.581347 6.211929 4.307020 5.340564 0.000000 2.699723 4.655012 3.151184 3.647398 2.652365 2.109183 2.861903 1.087043 4.158606 3.227874 3.136307 5.278243 2.135850 4.500921 5.406985 4.408879 5.480201 1.753805 0.000000 5.651689 3.006481 5.917313 5.567538 7.704328 4.487608 3.434749 5.892340 2.151033 4.464723 3.890686 1.083124 6.531324 3.399464 2.158686 6.882848 6.417357 6.520687 6.242146 0.000000 2.773273 5.584996 5.175091 6.905493 6.210013 4.672641 3.396765 5.270880 3.832837 5.748162 2.137551 3.393255 5.462182 1.082567 2.150693 5.827488 5.839484 6.319659 5.051722 4.297199 0.000000 4.835033 4.951959 6.240995 7.083410 7.797317 5.290107 3.900112 6.391791 3.375146 5.870767 3.400122 2.150115 6.797396 2.145406 1.083154 6.985188 6.577364 7.293426 6.441384 2.493977 2.472393 0.000000 5.116807 6.246206 2.079196 5.229468 2.713810 4.640145 5.173926 4.082584 6.028632 5.123764 5.420138 6.957303 2.674088 6.424943 7.126516 1.091875 2.175372 4.400725 4.809148 7.735538 6.874815 8.012980 0.000000 3.885186 6.415642 2.077240 5.879362 2.657774 4.559639 4.694271 4.039149 5.705253 5.440385 4.478529 6.419442 2.629673 5.340484 6.250294 1.091868 2.173807 4.727679 4.463803 7.315337 5.566701 7.053738 1.777146 0.000000 4.491700 5.371950 2.642081 5.793786 4.578665 4.519632 4.184577 4.801907 4.614707 5.099369 4.126480 4.990796 3.887850 4.522991 4.941725 2.156340 1.093038 5.561996 5.437645 5.666397 4.920614 5.593169 3.080029 2.515073 0.000000 5.597899 5.178248 2.650784 5.142800 4.616597 4.610781 4.725763 4.847398 5.018368 4.770361 5.141035 5.674109 3.925065 5.770341 6.018922 2.158095 1.092971 5.295771 5.733086 6.207194 6.368838 6.769095 2.515833 3.080236 1.778001 0.000000 5.772041 6.706720 3.344497 6.631941 4.833870 5.743901 5.713090 5.716561 6.217087 6.207423 5.724370 6.709552 4.486067 6.240950 6.715134 2.136872 1.093480 6.293976 6.415201 7.339741 6.566681 7.353947 2.517683 2.512079 1.773853 1.773397 0.000000 C11H10ClNO3S 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 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6779,2.271,-1.2758;-2.2583,-1.9504,.3955;1.8995,-.315,.6836;-.1866,-3.197,-.7259;3.3592,-.2427,-1.0348;-.2126,-.8814,-.8195;-.973,.2102,-.3694;1.0853,-.8343,-1.4844;-2.1416,-.195,.3083;-.7071,-2.1259,-.4762;-.743,1.5882,-.4835;-3.056,.7037,.8395;2.2447,-.4262,-.5923;-1.6538,2.4991,.0484;-2.8031,2.0643,.7024;2.9306,.1071,1.6311;2.2637,.2289,2.9806;1.3008,-1.8396,-1.8481;1.0566,-.1769,-2.3496;-3.9423,.3494,1.3515;-1.4528,3.558,-.0533;-3.497,2.7911,1.1068;3.7245,-.6424,1.6245;3.3383,1.0583,1.2827;1.4584,.9674,2.9511;1.8509,-.7311,3.3011;3.0018,.5514,3.72; 0.4681829 0.3622922 0.2831890 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 450 RedAO= T EigKep= 1.68D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.59D-07 NBFU= 448 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 -1.38969065e+00 1.39686664e+00 1.41206352e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009969434 -0.003150650 0.010812181 -0.008734762 0.004145187 -0.010525416 -0.005656411 -0.001680314 -0.008537568 0.005077191 0.019756919 0.000249415 0.012195733 0.001491659 0.009853411 0.001172140 0.001056074 0.003381258 -0.000655087 -0.003370312 0.001199105 0.000357252 0.004500734 0.006975152 -0.002456309 -0.003311189 -0.001900726 -0.002430783 -0.006207248 -0.000027441 -0.004132382 -0.001404638 -0.003623199 -0.003623664 -0.001527070 -0.003382269 -0.008418317 0.003591108 0.002192353 0.000543706 -0.005064009 0.001509570 -0.002104959 -0.003929748 -0.001413463 0.010877833 -0.003072881 -0.004709425 0.000309718 -0.000719252 -0.003372102 0.000636347 0.000546458 -0.001717416 0.001037588 -0.001257374 -0.000340582 -0.000805361 0.000392304 -0.000917227 0.000709849 -0.000547375 0.000746013 -0.000660751 -0.001413650 -0.000395902 -0.001172650 0.001736927 0.001760124 -0.001337096 -0.000430745 0.002122995 -0.001951131 -0.001502679 0.000778586 -0.001193195 0.002085217 -0.000015072 0.002446066 -0.000713452 -0.000702353 0.019756919 0.004672942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1564.33314863779 -1564.33317751835 -0.000028880565 -1564.33317740613 0.000000112224 -1564.33317795433 -0.000000548197 -1564.33317798344 -0.000000029115 -1564.33317798677 -0.000000003328 -1564.33317798775 -0.000000000974 -1564.33317798772 0.000000000024 -1564.33317798771 0.000000000014 -1564.33317799 9 1.559854552719e+03 -6.679572952055e+03 2.059524510976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22004.200S 2024-09-12T07:10:30.000 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 25 26 27 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.399452 -0.221119 0.056011 -0.433148 -0.332622 0.394554 -0.716696 -0.741063 0.163651 0.171030 0.087362 0.390046 0.371050 -0.335430 -0.562538 -0.098800 -0.512410 0.255947 0.270767 0.173818 0.179502 0.171504 0.186429 0.195752 0.159456 0.161055 0.166440 -0.00000 -101.56945 -88.89186 -19.18258 -19.12908 -19.12762 -14.39614 -10.32427 -10.32102 -10.25811 -10.25708 -10.23459 -10.23333 -10.23003 -10.19704 -10.19564 -10.19073 -10.16258 -9.48435 -7.97866 -7.24897 -7.23908 -7.23881 -5.94183 -5.93851 -5.93334 -1.12617 -1.08424 -1.03832 -1.00061 -0.90528 -0.87274 -0.82550 -0.79094 -0.77064 -0.75074 -0.73304 -0.65543 -0.64627 -0.61939 -0.60364 -0.57875 -0.55487 -0.52530 -0.51599 -0.50588 -0.49601 -0.49261 -0.47518 -0.46498 -0.45752 -0.45462 -0.44475 -0.41808 -0.41346 -0.40912 -0.40036 -0.39542 -0.39205 -0.36967 -0.36502 -0.36274 -0.36210 -0.34287 -0.33051 -0.32132 -0.31509 -0.30377 -0.29788 -0.25194 -0.24159 -0.03874 -0.03360 -0.02404 -0.01183 -0.00435 -0.00203 0.00926 0.01591 0.01934 0.02237 0.03299 0.04011 0.04322 0.05019 0.05252 0.05577 0.06350 0.06722 0.07111 0.07574 0.07791 0.08336 0.08477 0.09405 0.09933 0.10267 0.10487 0.10647 0.11341 0.11656 0.11921 0.12498 0.12696 0.13310 0.13796 0.13963 0.14352 0.14896 0.15242 0.15397 0.15886 0.16246 0.16401 0.16921 0.17615 0.17833 0.18101 0.18631 0.19092 0.19313 0.19501 0.20082 0.20623 0.20983 0.21375 0.21649 0.22061 0.22448 0.22770 0.23012 0.23580 0.23967 0.24224 0.24249 0.24805 0.25148 0.25440 0.25867 0.26403 0.26701 0.27128 0.28008 0.28621 0.28905 0.29683 0.30201 0.30745 0.31445 0.31545 0.31908 0.32753 0.32891 0.33523 0.33860 0.33935 0.34495 0.35429 0.35629 0.36502 0.36845 0.37846 0.39114 0.39641 0.40699 0.41026 0.41651 0.42058 0.42866 0.44682 0.45729 0.46104 0.47599 0.48892 0.49317 0.50098 0.51083 0.51419 0.52317 0.53614 0.54371 0.55043 0.55702 0.56232 0.57652 0.58056 0.59268 0.60177 0.60350 0.61101 0.62597 0.62833 0.63631 0.63824 0.64246 0.64903 0.65869 0.66277 0.67543 0.67962 0.68872 0.69038 0.71017 0.71251 0.72638 0.73103 0.73610 0.75021 0.75343 0.75580 0.78574 0.78895 0.79722 0.80796 0.81359 0.81529 0.82776 0.83531 0.84072 0.86045 0.86370 0.87430 0.87996 0.89122 0.89775 0.90829 0.91493 0.92474 0.93936 0.94152 0.94502 0.96392 0.98485 0.99884 1.00250 1.00808 1.02544 1.03426 1.04887 1.05253 1.07019 1.08687 1.10484 1.11151 1.11530 1.13503 1.14099 1.15357 1.17126 1.18790 1.20314 1.22225 1.22608 1.23550 1.24215 1.25229 1.25782 1.26545 1.27708 1.29587 1.30990 1.31661 1.33882 1.35689 1.36870 1.39786 1.42396 1.44094 1.46359 1.46968 1.48490 1.51294 1.51593 1.53286 1.53584 1.55585 1.56585 1.57645 1.58523 1.59295 1.59573 1.60611 1.61498 1.62223 1.63358 1.64570 1.65252 1.66197 1.68074 1.68427 1.69738 1.71755 1.72320 1.73585 1.75000 1.76295 1.77408 1.78955 1.80296 1.82284 1.82800 1.84942 1.86172 1.87313 1.89392 1.89560 1.90930 1.91643 1.92252 1.94907 1.96027 1.97304 1.99407 2.00182 2.02114 2.02485 2.03703 2.05734 2.06740 2.08233 2.12278 2.13127 2.15773 2.17708 2.18545 2.20195 2.22609 2.25392 2.30110 2.30306 2.31551 2.32144 2.34959 2.36660 2.39713 2.43072 2.45469 2.46220 2.47133 2.48619 2.50908 2.52306 2.54480 2.55924 2.57097 2.59796 2.61658 2.61972 2.64630 2.66630 2.67794 2.68656 2.69230 2.69737 2.71808 2.72437 2.74134 2.76406 2.77214 2.77792 2.78670 2.79573 2.80745 2.82792 2.83931 2.84953 2.86528 2.88149 2.89826 2.90815 2.91634 2.92248 2.94187 2.96460 3.00386 3.03881 3.07109 3.09651 3.12345 3.16396 3.18880 3.21303 3.22037 3.22816 3.25159 3.28966 3.33489 3.33946 3.35876 3.38167 3.44316 3.48770 3.50822 3.56612 3.60139 3.63886 3.70595 3.72288 3.80510 3.80883 3.82260 3.82699 3.82810 3.92096 3.94912 4.01725 4.05217 4.09599 4.10575 4.11860 4.16949 4.29656 4.81963 4.85048 4.99386 5.02563 5.06429 5.07556 5.20342 5.21703 5.38968 5.65862 5.74876 5.86996 7.99058 9.82853 17.29417 17.48819 17.53739 23.49970 23.81186 23.84974 23.86209 23.87392 23.90805 23.93077 23.98907 23.99861 24.05989 24.16338 25.96589 26.33947 26.71939 35.54945 49.91365 49.99452 50.00590 189.16498 215.83238 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 25 26 27 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.382838 -0.212753 0.028909 -0.430550 -0.339223 0.379777 -0.590194 -0.757671 0.146034 0.168253 0.097251 0.282495 0.415220 -0.352025 -0.550058 -0.063429 -0.545026 0.255234 0.273426 0.176653 0.183290 0.174209 0.191784 0.191841 0.161834 0.162851 0.169029 -0.00000 -1.32221020e+00 1.83414309e+00 1.33285839e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3607 4.6619 3.3878 6.6712 -110.7178 -122.9600 -107.5212 -4.7688 5.8504 0.8510 3.0152 -9.2270 6.2118 -4.7688 5.8504 0.8510 -49.5583 76.3497 -0.3397 -1.0979 14.0722 62.5148 18.8166 -3.7915 15.5767 -3.0020 -2832.5132 -2047.2910 -1021.7957 -15.9314 69.2407 -53.9653 -34.9728 33.4297 4.4112 -729.3473 -606.4450 -506.0429 19.1370 -23.6009 5.5322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1564.333178 5.364E-9 7.318E-6 3.3158462,-4.2727488,0.9569027,3.665062,-5.752411,2.6441727 C01 [X(C11H10Cl1N1O3S1)] -0.515671 -2.3509927 -1.0467803 -0.000001901 0.000006038 -0.000001969 -0.000000327 -0.000010943 -0.000003969 -0.000002686 0.000001793 0.000014387 -0.000002449 -0.000014593 -0.000008213 0.000007724 0.000008368 0.000005432 -0.000010293 0.000001259 0.000017273 0.000001844 -0.000010508 -0.000011836 0.000001695 0.000007304 -0.000000587 0.000002800 0.000004504 0.000000653 0.000004664 0.000020815 -0.000014609 0.000003542 0.000010079 0.000009592 0.000001465 -0.000001643 0.000003853 -0.000006272 -0.000003049 -0.000034124 -0.000007397 -0.000002780 0.000002672 0.000004273 -0.000000036 0.000008738 0.000003258 -0.000000526 -0.000002344 -0.000000973 -0.000003329 0.000001578 0.000002905 0.000001766 -0.000006440 0.000000577 0.000004797 -0.000006418 0.000000428 -0.000001457 0.000003735 -0.000000617 0.000002585 0.000007371 -0.000000789 -0.000001838 0.000009589 -0.000000520 -0.000001828 -0.000001246 0.000000437 0.000000752 0.000002468 -0.000001374 -0.000003722 0.000002571 0.000001422 -0.000007361 -0.000002302 -0.000001434 -0.000006450 0.000004148 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7405,-1.6793,1.9428;-2.3189,1.2012,-1.4597;1.9731,.648,-.312;-.9291,3.142,-.2745;2.8609,1.3181,1.6505;-.55,.9712,.4433;-.9312,-.3475,.1467;.4855,1.3978,1.3785;-1.9082,-.4064,-.8688;-1.1466,1.9463,-.334;-.492,-1.5648,.6854;-2.4464,-1.5996,-1.3299;1.9079,1.1143,.928;-1.0243,-2.7687,.2277;-1.9956,-2.7897,-.7692;3.2936,.3068,-.84;3.0798,-.2667,-2.2207;.3959,2.4789,1.4915;.3308,.9564,2.3597;-3.1967,-1.5995,-2.1111;-.6681,-3.6949,.6604;-2.3953,-3.7377,-1.1081;3.898,1.216,-.8553;3.7527,-.4125,-.1588;2.4523,-1.1606,-2.1774;2.6063,.4656,-2.8795;4.0466,-.5432,-2.6502; Gaussian 16 GINC-GARGANTA ALCAMI Optimization benazolin_ethyl CONF9 octanol EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7405,-1.6793,1.9428;-2.3189,1.2012,-1.4597;1.9731,.648,-.312;-.9291,3.142,-.2745;2.8609,1.3181,1.6505;-.55,.9712,.4433;-.9312,-.3475,.1467;.4855,1.3978,1.3785;-1.9082,-.4064,-.8688;-1.1466,1.9463,-.334;-.492,-1.5648,.6854;-2.4464,-1.5996,-1.3299;1.9079,1.1143,.928;-1.0243,-2.7687,.2277;-1.9956,-2.7897,-.7692;3.2936,.3068,-.84;3.0798,-.2667,-2.2207;.3959,2.4789,1.4915;.3308,.9564,2.3597;-3.1967,-1.5995,-2.1111;-.6681,-3.6949,.6604;-2.3953,-3.7377,-1.1081;3.898,1.216,-.8553;3.7527,-.4125,-.1588;2.4523,-1.1606,-2.1774;2.6063,.4656,-2.8795;4.0466,-.5432,-2.6502; Optimization benazolin_ethyl CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.7643 1.7613 1.7879 1.3264 1.4625 1.2168 1.2131 1.4044 1.459 1.3824 1.4104 1.4017 1.5188 1.0906 1.087 1.3878 1.3937 1.3907 1.0831 1.392 1.0826 1.0832 1.5102 1.0919 1.0919 1.093 1.093 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9326 117.6387 127.0549 115.2411 117.4158 112.2904 130.4788 117.2291 114.8379 107.3391 111.0282 107.0211 108.9742 107.2915 111.4053 125.6516 122.9398 123.8872 110.0625 126.049 123.3099 116.409 120.2801 118.4292 120.5427 121.0277 125.2575 112.8861 121.8526 120.9806 118.8222 120.1971 120.1373 120.2091 119.6532 106.907 108.0927 107.9397 112.4459 112.3185 108.9392 110.8342 110.9789 109.2641 108.85 108.44 108.4041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 0.5516 -178.8013 178.4958 -1.9044 2.2385 -178.4682 176.8222 -61.9044 55.7845 -176.1496 3.3556 -2.5209 176.9844 70.9089 -170.2469 -53.2705 -102.5986 16.2456 133.222 2.8745 -177.5364 177.1489 -3.2621 0.9336 -179.693 -178.6432 0.7303 -0.4542 179.9175 179.031 -0.5973 6.6275 -174.0518 -112.3945 66.9261 131.886 -48.7934 178.9341 -0.8244 -0.348 179.8935 -179.5429 0.3552 0.1103 -179.9916 -0.1751 -179.944 179.5821 -0.1867 0.2925 -179.9374 -179.6042 0.1659 -60.1358 60.9389 -179.576 -178.6097 -57.5349 61.9502 58.0789 179.1536 -61.3613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00165 0.00215 0.00262 0.00339 0.00533 0.01242 0.01417 0.01689 0.01738 0.01758 0.01953 0.02101 0.02372 0.02393 0.02799 0.03162 0.04313 0.04362 0.04449 0.04530 0.04748 0.05071 0.05445 0.06197 0.09066 0.09461 0.11116 0.12081 0.12149 0.12274 0.12455 0.13261 0.13522 0.14407 0.15405 0.16550 0.16573 0.18602 0.18686 0.19116 0.19310 0.21352 0.21621 0.22167 0.22897 0.23599 0.24320 0.24433 0.26349 0.27998 0.29284 0.32039 0.32341 0.33114 0.33343 0.33535 0.33599 0.34219 0.34269 0.34939 0.35205 0.35808 0.36007 0.36183 0.36532 0.37471 0.40388 0.41733 0.44855 0.45669 0.46119 0.49853 0.68827 0.77318 0.82401 Angle between quadratic step and forces= 74.34 degrees. 1 2 0.00090859 0.00000044 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.33413 3.32845 3.37864 2.50650 2.76379 2.29941 2.29245 2.65395 2.75717 2.61241 2.66529 2.64888 2.87002 2.06094 2.05421 2.62258 2.63373 2.62798 2.04681 2.63048 2.04576 2.04686 2.85395 2.06335 2.06333 2.06554 2.06542 2.06638 1.58707 2.05318 2.21753 2.01134 2.04929 1.95984 2.27729 2.04603 2.00430 1.87342 1.93781 1.86787 1.90196 1.87259 1.94439 2.19303 2.14570 2.16224 1.92095 2.19997 2.15216 2.03172 2.09928 2.06698 2.10387 2.11233 2.18616 1.97023 2.12673 2.11151 2.07384 2.09784 2.09679 2.09805 2.08834 1.86588 1.88657 1.88390 1.96255 1.96033 1.90135 1.93442 1.93695 1.90702 1.89979 1.89264 1.89201 0.00963 -3.12067 3.11534 -0.03324 0.03907 -3.11486 3.08613 -1.08044 0.97362 -3.07439 0.05857 -0.04400 3.08896 1.23759 -2.97137 -0.92975 -1.79068 0.28354 2.32516 0.05017 -3.09860 3.09183 -0.05693 0.01629 -3.13623 -3.11791 0.01275 -0.00793 3.14015 3.12468 -0.01043 0.11567 -3.03778 -1.96165 1.16808 2.30184 -0.85160 3.12299 -0.01439 -0.00607 3.13973 -3.13361 0.00620 0.00193 -3.14145 -0.00306 -3.14062 3.13430 -0.00326 0.00510 -3.14050 -3.13469 0.00290 -1.04957 1.06359 -3.13419 -3.11733 -1.00417 1.08123 1.01367 3.12682 -1.07096 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 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 -0.00001 -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 0.00000 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 -0.00000 -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 0.00000 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 0.00000 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 0.00002 -0.00007 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00005 -0.00005 0.00003 -0.00005 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00004 -0.00000 -0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00004 -0.00007 -0.00013 0.00029 0.00047 -0.00051 -0.00047 -0.00048 0.00018 0.00029 -0.00027 -0.00016 -0.00019 -0.00011 -0.00009 0.00027 0.00035 0.00037 0.00025 0.00019 -0.00016 -0.00022 0.00016 0.00018 0.00007 0.00009 -0.00031 -0.00022 -0.00020 -0.00011 -0.00080 -0.00063 -0.00089 -0.00072 -0.00090 -0.00073 0.00001 -0.00001 -0.00001 -0.00003 0.00013 0.00010 0.00004 0.00001 -0.00006 -0.00006 -0.00004 -0.00003 0.00004 0.00004 0.00008 0.00008 0.00038 0.00037 0.00041 0.00037 0.00036 0.00039 0.00034 0.00033 0.00036 -0.00002 -0.00003 0.00002 -0.00007 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00005 -0.00005 0.00003 -0.00005 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00002 0.00004 -0.00000 -0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00004 -0.00007 -0.00013 0.00029 0.00047 -0.00051 -0.00047 -0.00048 0.00018 0.00029 -0.00027 -0.00016 -0.00019 -0.00011 -0.00009 0.00027 0.00035 0.00037 0.00025 0.00019 -0.00016 -0.00022 0.00016 0.00018 0.00007 0.00009 -0.00031 -0.00022 -0.00020 -0.00011 -0.00080 -0.00063 -0.00089 -0.00072 -0.00090 -0.00073 0.00001 -0.00001 -0.00001 -0.00003 0.00013 0.00010 0.00004 0.00001 -0.00006 -0.00006 -0.00004 -0.00003 0.00004 0.00004 0.00008 0.00008 0.00038 0.00037 0.00041 0.00037 0.00036 0.00039 0.00034 0.00033 0.00036 3.33410 3.32842 3.37866 2.50643 2.76379 2.29938 2.29248 2.65398 2.75718 2.61244 2.66527 2.64887 2.87003 2.06092 2.05421 2.62258 2.63374 2.62798 2.04681 2.63047 2.04575 2.04686 2.85394 2.06334 2.06333 2.06554 2.06541 2.06637 1.58707 2.05319 2.21752 2.01132 2.04927 1.95983 2.27728 2.04604 2.00431 1.87347 1.93776 1.86790 1.90191 1.87260 1.94441 2.19301 2.14570 2.16225 1.92094 2.19997 2.15218 2.03172 2.09927 2.06698 2.10385 2.11235 2.18617 1.97027 2.12668 2.11151 2.07384 2.09783 2.09679 2.09805 2.08834 1.86585 1.88658 1.88388 1.96260 1.96033 1.90134 1.93439 1.93698 1.90701 1.89979 1.89263 1.89202 0.00961 -3.12071 3.11527 -0.03336 0.03936 -3.11439 3.08562 -1.08091 0.97314 -3.07421 0.05886 -0.04427 3.08880 1.23740 -2.97148 -0.92984 -1.79041 0.28389 2.32553 0.05042 -3.09841 3.09167 -0.05715 0.01646 -3.13605 -3.11784 0.01283 -0.00824 3.13994 3.12448 -0.01053 0.11487 -3.03841 -1.96255 1.16736 2.30094 -0.85233 3.12300 -0.01440 -0.00608 3.13970 -3.13348 0.00630 0.00197 -3.14144 -0.00312 -3.14067 3.13426 -0.00329 0.00515 -3.14046 -3.13461 0.00297 -1.04919 1.06396 -3.13379 -3.11696 -1.00381 1.08163 1.01400 3.12715 -1.07059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003609 0.000909 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.393389e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1495.8893842494 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0300963322 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.406859 0.000000 3.466888 4.477119 0.000000 5.563183 2.665166 3.826808 0.000000 3.683236 6.042965 2.255790 4.625605 0.000000 3.307400 2.608341 2.653497 2.317643 3.634829 0.000000 2.791784 2.627710 3.104230 3.514895 4.406350 1.404412 0.000000 3.138824 3.994816 2.373337 2.788467 2.392252 1.459031 2.563321 0.000000 4.067043 1.761339 4.060339 3.728729 5.662639 2.337577 1.410410 3.746387 0.000000 4.678695 1.787899 3.379177 1.216793 4.515887 1.382425 2.353570 2.428437 2.530101 0.000000 1.764343 3.948423 3.459381 4.823533 4.525926 2.548158 1.401725 3.195724 2.400676 3.714249 0.000000 4.568717 2.806743 5.061586 5.089157 6.750084 3.653753 2.458447 4.991611 1.387812 3.905765 2.807633 0.000000 3.193224 4.855419 1.326382 3.688719 1.213114 2.509376 3.287564 1.518751 4.483771 3.408151 3.604926 5.605697 0.000000 2.691231 4.503752 4.577043 5.932814 5.815625 3.776039 2.424329 4.578632 2.750298 4.749966 1.393709 2.411516 4.915902 0.000000 4.009210 4.063099 5.270379 6.047116 6.805482 4.207644 2.817074 5.320111 2.386964 4.831152 2.424317 1.390666 5.775725 1.391990 0.000000 4.266961 5.717018 1.462535 5.117578 2.722622 4.106328 4.387564 3.741313 5.250577 4.760226 4.490003 6.068112 2.387069 5.407702 6.129342 0.000000 4.980174 5.646208 2.388422 5.610543 4.188741 4.669568 4.658210 4.738639 5.169848 5.130247 4.784108 5.754010 3.632447 5.394287 5.850788 1.510245 0.000000 4.196728 4.208659 3.015324 2.305315 2.729189 2.065584 3.399777 1.090602 4.382387 2.448656 4.217702 5.716098 2.113227 5.581347 6.211929 4.307020 5.340564 0.000000 2.699723 4.655012 3.151184 3.647398 2.652365 2.109183 2.861903 1.087043 4.158606 3.227874 3.136307 5.278243 2.135850 4.500921 5.406985 4.408879 5.480201 1.753805 0.000000 5.651689 3.006481 5.917313 5.567538 7.704328 4.487608 3.434749 5.892340 2.151033 4.464723 3.890686 1.083124 6.531324 3.399464 2.158686 6.882848 6.417357 6.520687 6.242146 0.000000 2.773273 5.584996 5.175091 6.905493 6.210013 4.672641 3.396765 5.270880 3.832837 5.748162 2.137551 3.393255 5.462182 1.082567 2.150693 5.827488 5.839484 6.319659 5.051722 4.297199 0.000000 4.835033 4.951959 6.240995 7.083410 7.797317 5.290107 3.900112 6.391791 3.375146 5.870767 3.400122 2.150115 6.797396 2.145406 1.083154 6.985188 6.577364 7.293426 6.441384 2.493977 2.472393 0.000000 5.116807 6.246206 2.079196 5.229468 2.713810 4.640145 5.173926 4.082584 6.028632 5.123764 5.420138 6.957303 2.674088 6.424943 7.126516 1.091875 2.175372 4.400725 4.809148 7.735538 6.874815 8.012980 0.000000 3.885186 6.415642 2.077240 5.879362 2.657774 4.559639 4.694271 4.039149 5.705253 5.440385 4.478529 6.419442 2.629673 5.340484 6.250294 1.091868 2.173807 4.727679 4.463803 7.315337 5.566701 7.053738 1.777146 0.000000 4.491700 5.371950 2.642081 5.793786 4.578665 4.519632 4.184577 4.801907 4.614707 5.099369 4.126480 4.990796 3.887850 4.522991 4.941725 2.156340 1.093038 5.561996 5.437645 5.666397 4.920614 5.593169 3.080029 2.515073 0.000000 5.597899 5.178248 2.650784 5.142800 4.616597 4.610781 4.725763 4.847398 5.018368 4.770361 5.141035 5.674109 3.925065 5.770341 6.018922 2.158095 1.092971 5.295771 5.733086 6.207194 6.368838 6.769095 2.515833 3.080236 1.778001 0.000000 5.772041 6.706720 3.344497 6.631941 4.833870 5.743901 5.713090 5.716561 6.217087 6.207423 5.724370 6.709552 4.486067 6.240950 6.715134 2.136872 1.093480 6.293976 6.415201 7.339741 6.566681 7.353947 2.517683 2.512079 1.773853 1.773397 0.000000 C11H10ClNO3S 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 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6779,2.271,-1.2758;-2.2583,-1.9504,.3955;1.8995,-.315,.6836;-.1866,-3.197,-.7259;3.3592,-.2427,-1.0348;-.2126,-.8814,-.8195;-.973,.2102,-.3694;1.0853,-.8343,-1.4844;-2.1416,-.195,.3083;-.7071,-2.1259,-.4762;-.743,1.5882,-.4835;-3.056,.7037,.8395;2.2447,-.4262,-.5923;-1.6538,2.4991,.0484;-2.8031,2.0643,.7024;2.9306,.1071,1.6311;2.2637,.2289,2.9806;1.3008,-1.8396,-1.8481;1.0566,-.1769,-2.3496;-3.9423,.3494,1.3515;-1.4528,3.558,-.0533;-3.497,2.7911,1.1068;3.7245,-.6424,1.6245;3.3383,1.0583,1.2827;1.4584,.9674,2.9511;1.8509,-.7311,3.3011;3.0018,.5514,3.72; 0.4681829 0.3622922 0.2831890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 450 RedAO= T EigKep= 1.68D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.59D-07 NBFU= 448 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.33317798773 -1564.33317799 1 1.559854555349e+03 -6.679572948798e+03 2.059524505088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8313 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5199905117. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 101475 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.15D-14 1.19D-09 XBig12= 2.43D+02 9.22D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.15D-14 1.19D-09 XBig12= 4.24D+01 1.15D+00. 81 vectors produced by pass 2 Test12= 3.15D-14 1.19D-09 XBig12= 4.86D-01 9.41D-02. 81 vectors produced by pass 3 Test12= 3.15D-14 1.19D-09 XBig12= 2.41D-03 5.19D-03. 81 vectors produced by pass 4 Test12= 3.15D-14 1.19D-09 XBig12= 7.57D-06 3.40D-04. 75 vectors produced by pass 5 Test12= 3.15D-14 1.19D-09 XBig12= 1.75D-08 1.23D-05. 40 vectors produced by pass 6 Test12= 3.15D-14 1.19D-09 XBig12= 3.57D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.19D-09 XBig12= 6.25D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 523 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.108 -6.819 276.225 -48.193 7.227 185.368 284.894 -5.070 320.622 -64.241 5.207 212.276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11343S 2024-09-12T07:34:30.000 -101.56945 -88.89186 -19.18258 -19.12908 -19.12762 -14.39614 -10.32427 -10.32102 -10.25811 -10.25708 -10.23459 -10.23334 -10.23003 -10.19704 -10.19564 -10.19073 -10.16258 -9.48435 -7.97866 -7.24897 -7.23908 -7.23881 -5.94183 -5.93851 -5.93334 -1.12617 -1.08424 -1.03832 -1.00061 -0.90528 -0.87274 -0.82550 -0.79094 -0.77064 -0.75074 -0.73304 -0.65543 -0.64627 -0.61939 -0.60364 -0.57875 -0.55487 -0.52530 -0.51599 -0.50588 -0.49601 -0.49261 -0.47518 -0.46498 -0.45752 -0.45462 -0.44475 -0.41808 -0.41346 -0.40912 -0.40036 -0.39542 -0.39205 -0.36967 -0.36502 -0.36274 -0.36210 -0.34287 -0.33051 -0.32132 -0.31509 -0.30377 -0.29788 -0.25194 -0.24159 -0.03874 -0.03360 -0.02404 -0.01183 -0.00435 -0.00203 0.00926 0.01591 0.01934 0.02237 0.03299 0.04011 0.04322 0.05019 0.05252 0.05577 0.06350 0.06722 0.07111 0.07574 0.07791 0.08336 0.08477 0.09405 0.09933 0.10267 0.10487 0.10647 0.11341 0.11656 0.11921 0.12498 0.12696 0.13310 0.13796 0.13963 0.14352 0.14896 0.15242 0.15397 0.15886 0.16246 0.16401 0.16921 0.17615 0.17833 0.18101 0.18631 0.19092 0.19313 0.19501 0.20082 0.20623 0.20983 0.21375 0.21649 0.22061 0.22448 0.22770 0.23012 0.23580 0.23967 0.24224 0.24249 0.24805 0.25148 0.25440 0.25867 0.26403 0.26701 0.27128 0.28008 0.28621 0.28905 0.29683 0.30201 0.30745 0.31445 0.31545 0.31908 0.32753 0.32891 0.33523 0.33860 0.33935 0.34495 0.35429 0.35629 0.36502 0.36845 0.37846 0.39114 0.39641 0.40699 0.41026 0.41651 0.42058 0.42866 0.44682 0.45729 0.46104 0.47599 0.48892 0.49317 0.50098 0.51083 0.51419 0.52317 0.53614 0.54371 0.55043 0.55702 0.56232 0.57652 0.58056 0.59268 0.60177 0.60350 0.61101 0.62597 0.62833 0.63631 0.63824 0.64246 0.64903 0.65869 0.66277 0.67543 0.67962 0.68872 0.69038 0.71017 0.71251 0.72638 0.73103 0.73610 0.75021 0.75343 0.75580 0.78574 0.78895 0.79722 0.80796 0.81359 0.81529 0.82776 0.83531 0.84072 0.86045 0.86370 0.87430 0.87996 0.89122 0.89775 0.90829 0.91493 0.92474 0.93936 0.94152 0.94502 0.96392 0.98485 0.99884 1.00250 1.00808 1.02544 1.03426 1.04887 1.05253 1.07019 1.08687 1.10484 1.11151 1.11530 1.13503 1.14099 1.15357 1.17126 1.18790 1.20314 1.22225 1.22608 1.23550 1.24215 1.25229 1.25782 1.26545 1.27708 1.29587 1.30990 1.31661 1.33882 1.35689 1.36870 1.39786 1.42396 1.44094 1.46359 1.46968 1.48490 1.51294 1.51593 1.53286 1.53584 1.55585 1.56585 1.57645 1.58523 1.59295 1.59573 1.60611 1.61498 1.62223 1.63358 1.64570 1.65252 1.66197 1.68074 1.68427 1.69738 1.71755 1.72320 1.73585 1.75000 1.76295 1.77408 1.78955 1.80296 1.82284 1.82800 1.84942 1.86172 1.87313 1.89392 1.89560 1.90930 1.91643 1.92252 1.94907 1.96027 1.97304 1.99407 2.00182 2.02114 2.02485 2.03703 2.05734 2.06740 2.08233 2.12278 2.13127 2.15773 2.17708 2.18545 2.20195 2.22609 2.25392 2.30110 2.30306 2.31551 2.32144 2.34959 2.36660 2.39713 2.43072 2.45469 2.46220 2.47133 2.48619 2.50908 2.52306 2.54480 2.55924 2.57097 2.59796 2.61658 2.61972 2.64630 2.66630 2.67794 2.68656 2.69230 2.69737 2.71808 2.72437 2.74134 2.76406 2.77214 2.77792 2.78670 2.79573 2.80745 2.82792 2.83931 2.84953 2.86528 2.88149 2.89826 2.90815 2.91634 2.92248 2.94187 2.96460 3.00386 3.03881 3.07109 3.09651 3.12345 3.16396 3.18880 3.21303 3.22037 3.22816 3.25159 3.28966 3.33489 3.33946 3.35876 3.38167 3.44316 3.48770 3.50822 3.56612 3.60139 3.63886 3.70595 3.72288 3.80510 3.80883 3.82260 3.82699 3.82810 3.92096 3.94912 4.01725 4.05217 4.09599 4.10575 4.11860 4.16949 4.29656 4.81963 4.85048 4.99386 5.02563 5.06429 5.07556 5.20342 5.21703 5.38968 5.65862 5.74876 5.86996 7.99058 9.82853 17.29417 17.48819 17.53739 23.49970 23.81186 23.84974 23.86209 23.87392 23.90805 23.93077 23.98907 23.99861 24.05989 24.16338 25.96589 26.33947 26.71939 35.54945 49.91365 49.99452 50.00590 189.16498 215.83238 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 25 26 27 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.382838 -0.212753 0.028909 -0.430549 -0.339223 0.379777 -0.590194 -0.757671 0.146034 0.168253 0.097251 0.282495 0.415220 -0.352026 -0.550058 -0.063429 -0.545026 0.255234 0.273426 0.176653 0.183290 0.174209 0.191784 0.191841 0.161834 0.162850 0.169029 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O O O N C C C C C C C C C C C 0.382838 -0.212753 0.028909 -0.430549 -0.339223 0.379777 -0.590194 -0.229011 0.146034 0.168253 0.097251 0.459147 0.415220 -0.168736 -0.375849 0.320197 -0.051314 0.00000 -1.32220811e+00 1.83414246e+00 1.33285704e+00 2.48108095e+02 -6.81949194e+00 2.76224835e+02 -4.81929071e+01 7.22665708e+00 1.85368481e+02 -14.5642 -10.1755 -0.0023 -0.0011 0.0010 6.7132 20.0359 25.1830 49.6533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8524 24.0358 49.5826 68.0413 81.3052 105.0316 142.3785 165.4009 208.3911 219.3889 251.2788 268.6322 303.8758 341.6559 364.6242 383.4925 387.0166 419.8509 458.9311 506.1236 509.5229 535.0226 546.9465 589.5122 627.4786 635.7460 680.5927 707.0381 731.7604 776.7040 805.4997 828.6729 866.7022 879.5388 909.9384 956.8912 985.6496 1002.3249 1027.9079 1051.9882 1099.3588 1119.4386 1133.8711 1170.8975 1176.0095 1186.7811 1249.8764 1274.5709 1301.8446 1313.1349 1341.8892 1358.6615 1386.1904 1397.2863 1425.4220 1449.3497 1462.9703 1470.8534 1481.9629 1490.4052 1502.8231 1599.5945 1619.7069 1685.3754 1736.4225 3033.3998 3061.1619 3096.2133 3101.5838 3104.4040 3120.5448 3157.1841 3187.9166 3199.0303 3207.6283 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1564.333178 5.546E-9 7.309E-6 0.1962142 0.2120443 -1564.1211337 -1564.1201895 -1564.1827953 3.315842,-4.2727454,0.9569034,3.6650566,-5.7524124,2.6441704 C01 [X(C11H10Cl1N1O3S1)] -0.5156696 -2.3509912 -1.0467788 -0.5158071 0.0852722 -0.4607771 0.0342353 -0.1807127 0.0634431 -0.4581021 0.099464 -0.5345679 -0.2248788 -0.3760007 -0.2293986 -0.1841243 -0.5061214 -0.1132091 -0.2724898 -0.3208832 -0.1483395 -1.092376 0.1702586 0.4146852 0.177697 -0.5671435 -0.567751 0.4123724 -0.5453645 -1.7538338 -0.653702 -0.4689764 -0.1253018 -0.2614242 -2.8584446 -0.0625605 -0.1662256 -0.180693 -0.5759721 -1.3870636 -0.299549 -0.7534354 -0.057978 -0.5819273 -0.2210615 -0.2553644 -0.2699483 -1.195886 -0.7304628 0.1342562 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0.0487472 -0.0047531 0.0085917 0.0284955 0.0676102 -0.081281 0.0491969 -0.0755096 -0.0647198 0.0545124 -0.0043581 -0.0003543 -0.0826386 0.0721946 -0.0625101 -0.016748 0.03102 0.1785363 -0.0342137 -0.0461294 -0.0379259 -0.0404381 0.1571523 0.0885681 -0.0595992 0.0268763 0.0322515 0.0872322 -0.0019477 -0.0998436 0.024607 0.1229759 0.0326189 -0.1088695 0.0022855 0.0736713 0.1336348 0.0456696 -0.0578827 0.0355386 0.0433065 0.0481322 -0.0577588 0.0594038 0.1229471 0.1203135 -0.0510802 -0.0626595 -0.0610503 -0.0356204 -0.0431727 -0.0638958 -0.0371181 0.1244123 -0.037114 -0.0200822 0.0711936 -0.100171 -0.0892522 -0.0331098 0.0193651 -0.0493413 0.0351369 -0.0063044 0.0487998 0.052369 0.0816212 -0.002142 0.0482122 -0.0431234 0.0833047 -0.0755392 0.0232953 -0.1319891 -0.0294814 -0.1228153 -0.0677965 -0.0056032 0.0152642 0.0220309 0.0433767 0.0614338 0.0614858 -0.1024858 0.0788319 -0.0350541 0.0944125 -0.059395 0.0528361 -0.0232731 -0.0981102 0.0545504 0.0869003 0.0478034 0.0951182 -0.0422678 0.0688974 -0.0384132 0.0317712 216.0859834|8.6340835|281.6519558|54.5974479|0.8618405|211.963473 -0.000001915 0.000006031 -0.000001994 -0.000000347 -0.000010947 -0.000004003 -0.000002664 0.000001782 0.000014356 -0.000002463 -0.000014624 -0.000008224 0.000007695 0.000008353 0.000005384 -0.000010325 0.000001230 0.000017245 0.000001931 -0.000010434 -0.000011752 0.000001691 0.000007278 -0.000000608 0.000002785 0.000004516 0.000000637 0.000004713 0.000020836 -0.000014556 0.000003579 0.000010098 0.000009634 0.000001417 -0.000001603 0.000003809 -0.000006300 -0.000002997 -0.000034008 -0.000007398 -0.000002786 0.000002680 0.000004277 -0.000000087 0.000008746 0.000003307 -0.000000537 -0.000002372 -0.000000969 -0.000003332 0.000001592 0.000002906 0.000001756 -0.000006441 0.000000579 0.000004805 -0.000006429 0.000000415 -0.000001460 0.000003719 -0.000000619 0.000002576 0.000007371 -0.000000795 -0.000001849 0.000009582 -0.000000533 -0.000001833 -0.000001245 0.000000427 0.000000756 0.000002467 -0.000001375 -0.000003722 0.000002569 0.000001417 -0.000007356 -0.000002309 -0.000001438 -0.000006449 0.000004150 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7405,-1.6793,1.9428;-2.3189,1.2012,-1.4597;1.9731,.648,-.312;-.9291,3.142,-.2745;2.8609,1.3181,1.6505;-.55,.9712,.4433;-.9312,-.3475,.1467;.4855,1.3978,1.3785;-1.9082,-.4064,-.8688;-1.1466,1.9463,-.334;-.492,-1.5648,.6854;-2.4464,-1.5996,-1.3299;1.9079,1.1143,.928;-1.0243,-2.7687,.2277;-1.9956,-2.7897,-.7692;3.2936,.3068,-.84;3.0798,-.2667,-2.2207;.3959,2.4789,1.4915;.3308,.9564,2.3597;-3.1967,-1.5995,-2.1111;-.6681,-3.6949,.6604;-2.3953,-3.7377,-1.1081;3.898,1.216,-.8553;3.7527,-.4125,-.1588;2.4523,-1.1606,-2.1774;2.6063,.4656,-2.8795;4.0466,-.5432,-2.6502; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7405,-1.6793,1.9428;-2.3189,1.2012,-1.4597;1.9731,.648,-.312;-.9291,3.142,-.2745;2.8609,1.3181,1.6505;-.55,.9712,.4433;-.9312,-.3475,.1467;.4855,1.3978,1.3785;-1.9082,-.4064,-.8688;-1.1466,1.9463,-.334;-.492,-1.5648,.6854;-2.4464,-1.5996,-1.3299;1.9079,1.1143,.928;-1.0243,-2.7687,.2277;-1.9956,-2.7897,-.7692;3.2936,.3068,-.84;3.0798,-.2667,-2.2207;.3959,2.4789,1.4915;.3308,.9564,2.3597;-3.1967,-1.5995,-2.1111;-.6681,-3.6949,.6604;-2.3953,-3.7377,-1.1081;3.898,1.216,-.8553;3.7527,-.4125,-.1588;2.4523,-1.1606,-2.1774;2.6063,.4656,-2.8795;4.0466,-.5432,-2.6502; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benazolin_ethyl CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1495.8893842494 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0300963322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406859 0.000000 3.466888 4.477119 0.000000 5.563183 2.665166 3.826808 0.000000 3.683236 6.042965 2.255790 4.625605 0.000000 3.307400 2.608341 2.653497 2.317643 3.634829 0.000000 2.791784 2.627710 3.104230 3.514895 4.406350 1.404412 0.000000 3.138824 3.994816 2.373337 2.788467 2.392252 1.459031 2.563321 0.000000 4.067043 1.761339 4.060339 3.728729 5.662639 2.337577 1.410410 3.746387 0.000000 4.678695 1.787899 3.379177 1.216793 4.515887 1.382425 2.353570 2.428437 2.530101 0.000000 1.764343 3.948423 3.459381 4.823533 4.525926 2.548158 1.401725 3.195724 2.400676 3.714249 0.000000 4.568717 2.806743 5.061586 5.089157 6.750084 3.653753 2.458447 4.991611 1.387812 3.905765 2.807633 0.000000 3.193224 4.855419 1.326382 3.688719 1.213114 2.509376 3.287564 1.518751 4.483771 3.408151 3.604926 5.605697 0.000000 2.691231 4.503752 4.577043 5.932814 5.815625 3.776039 2.424329 4.578632 2.750298 4.749966 1.393709 2.411516 4.915902 0.000000 4.009210 4.063099 5.270379 6.047116 6.805482 4.207644 2.817074 5.320111 2.386964 4.831152 2.424317 1.390666 5.775725 1.391990 0.000000 4.266961 5.717018 1.462535 5.117578 2.722622 4.106328 4.387564 3.741313 5.250577 4.760226 4.490003 6.068112 2.387069 5.407702 6.129342 0.000000 4.980174 5.646208 2.388422 5.610543 4.188741 4.669568 4.658210 4.738639 5.169848 5.130247 4.784108 5.754010 3.632447 5.394287 5.850788 1.510245 0.000000 4.196728 4.208659 3.015324 2.305315 2.729189 2.065584 3.399777 1.090602 4.382387 2.448656 4.217702 5.716098 2.113227 5.581347 6.211929 4.307020 5.340564 0.000000 2.699723 4.655012 3.151184 3.647398 2.652365 2.109183 2.861903 1.087043 4.158606 3.227874 3.136307 5.278243 2.135850 4.500921 5.406985 4.408879 5.480201 1.753805 0.000000 5.651689 3.006481 5.917313 5.567538 7.704328 4.487608 3.434749 5.892340 2.151033 4.464723 3.890686 1.083124 6.531324 3.399464 2.158686 6.882848 6.417357 6.520687 6.242146 0.000000 2.773273 5.584996 5.175091 6.905493 6.210013 4.672641 3.396765 5.270880 3.832837 5.748162 2.137551 3.393255 5.462182 1.082567 2.150693 5.827488 5.839484 6.319659 5.051722 4.297199 0.000000 4.835033 4.951959 6.240995 7.083410 7.797317 5.290107 3.900112 6.391791 3.375146 5.870767 3.400122 2.150115 6.797396 2.145406 1.083154 6.985188 6.577364 7.293426 6.441384 2.493977 2.472393 0.000000 5.116807 6.246206 2.079196 5.229468 2.713810 4.640145 5.173926 4.082584 6.028632 5.123764 5.420138 6.957303 2.674088 6.424943 7.126516 1.091875 2.175372 4.400725 4.809148 7.735538 6.874815 8.012980 0.000000 3.885186 6.415642 2.077240 5.879362 2.657774 4.559639 4.694271 4.039149 5.705253 5.440385 4.478529 6.419442 2.629673 5.340484 6.250294 1.091868 2.173807 4.727679 4.463803 7.315337 5.566701 7.053738 1.777146 0.000000 4.491700 5.371950 2.642081 5.793786 4.578665 4.519632 4.184577 4.801907 4.614707 5.099369 4.126480 4.990796 3.887850 4.522991 4.941725 2.156340 1.093038 5.561996 5.437645 5.666397 4.920614 5.593169 3.080029 2.515073 0.000000 5.597899 5.178248 2.650784 5.142800 4.616597 4.610781 4.725763 4.847398 5.018368 4.770361 5.141035 5.674109 3.925065 5.770341 6.018922 2.158095 1.092971 5.295771 5.733086 6.207194 6.368838 6.769095 2.515833 3.080236 1.778001 0.000000 5.772041 6.706720 3.344497 6.631941 4.833870 5.743901 5.713090 5.716561 6.217087 6.207423 5.724370 6.709552 4.486067 6.240950 6.715134 2.136872 1.093480 6.293976 6.415201 7.339741 6.566681 7.353947 2.517683 2.512079 1.773853 1.773397 0.000000 C11H10ClNO3S 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 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6779,2.271,-1.2758;-2.2583,-1.9504,.3955;1.8995,-.315,.6836;-.1866,-3.197,-.7259;3.3592,-.2427,-1.0348;-.2126,-.8814,-.8195;-.973,.2102,-.3694;1.0853,-.8343,-1.4844;-2.1416,-.195,.3083;-.7071,-2.1259,-.4762;-.743,1.5882,-.4835;-3.056,.7037,.8395;2.2447,-.4262,-.5923;-1.6538,2.4991,.0484;-2.8031,2.0643,.7024;2.9306,.1071,1.6311;2.2637,.2289,2.9806;1.3008,-1.8396,-1.8481;1.0566,-.1769,-2.3496;-3.9423,.3494,1.3515;-1.4528,3.558,-.0533;-3.497,2.7911,1.1068;3.7245,-.6424,1.6245;3.3383,1.0583,1.2827;1.4584,.9674,2.9511;1.8509,-.7311,3.3011;3.0018,.5514,3.72; 0.4681829 0.3622922 0.2831890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 450 RedAO= T EigKep= 1.68D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.59D-07 NBFU= 448 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.33317798771 -1564.33317799 1 1.559854552300e+03 -6.679572948999e+03 2.059524508338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT149.300S 2024-09-12T07:34:50.000 -101.56945 -88.89186 -19.18258 -19.12908 -19.12762 -14.39614 -10.32427 -10.32102 -10.25811 -10.25708 -10.23459 -10.23333 -10.23003 -10.19704 -10.19564 -10.19073 -10.16258 -9.48435 -7.97866 -7.24897 -7.23908 -7.23881 -5.94183 -5.93851 -5.93334 -1.12617 -1.08424 -1.03832 -1.00061 -0.90528 -0.87274 -0.82550 -0.79094 -0.77064 -0.75074 -0.73304 -0.65543 -0.64627 -0.61939 -0.60364 -0.57875 -0.55487 -0.52530 -0.51599 -0.50588 -0.49601 -0.49261 -0.47518 -0.46498 -0.45752 -0.45462 -0.44475 -0.41808 -0.41346 -0.40912 -0.40036 -0.39542 -0.39205 -0.36967 -0.36502 -0.36274 -0.36210 -0.34287 -0.33051 -0.32132 -0.31509 -0.30377 -0.29788 -0.25194 -0.24159 -0.03874 -0.03360 -0.02404 -0.01183 -0.00435 -0.00203 0.00926 0.01591 0.01934 0.02237 0.03299 0.04011 0.04322 0.05019 0.05252 0.05577 0.06350 0.06722 0.07111 0.07574 0.07791 0.08336 0.08477 0.09405 0.09933 0.10267 0.10487 0.10647 0.11341 0.11656 0.11921 0.12498 0.12696 0.13310 0.13796 0.13963 0.14352 0.14896 0.15242 0.15397 0.15886 0.16246 0.16401 0.16921 0.17615 0.17833 0.18101 0.18631 0.19092 0.19313 0.19501 0.20082 0.20623 0.20983 0.21375 0.21649 0.22061 0.22448 0.22770 0.23012 0.23580 0.23967 0.24224 0.24249 0.24805 0.25148 0.25440 0.25867 0.26403 0.26701 0.27128 0.28008 0.28621 0.28905 0.29683 0.30201 0.30745 0.31445 0.31545 0.31908 0.32753 0.32891 0.33523 0.33860 0.33935 0.34495 0.35429 0.35629 0.36502 0.36845 0.37846 0.39114 0.39641 0.40699 0.41026 0.41651 0.42058 0.42866 0.44682 0.45729 0.46104 0.47599 0.48892 0.49317 0.50098 0.51083 0.51419 0.52317 0.53614 0.54371 0.55043 0.55702 0.56232 0.57652 0.58056 0.59268 0.60177 0.60350 0.61101 0.62597 0.62833 0.63631 0.63824 0.64246 0.64903 0.65869 0.66277 0.67543 0.67962 0.68872 0.69038 0.71017 0.71251 0.72638 0.73103 0.73610 0.75021 0.75343 0.75580 0.78574 0.78895 0.79722 0.80796 0.81359 0.81529 0.82776 0.83531 0.84072 0.86045 0.86370 0.87430 0.87996 0.89122 0.89775 0.90829 0.91493 0.92474 0.93936 0.94152 0.94502 0.96392 0.98485 0.99884 1.00250 1.00808 1.02544 1.03426 1.04887 1.05253 1.07019 1.08687 1.10484 1.11151 1.11530 1.13503 1.14099 1.15357 1.17126 1.18790 1.20314 1.22225 1.22608 1.23550 1.24215 1.25229 1.25782 1.26545 1.27708 1.29587 1.30990 1.31661 1.33882 1.35689 1.36870 1.39786 1.42396 1.44094 1.46359 1.46968 1.48490 1.51294 1.51593 1.53286 1.53584 1.55585 1.56585 1.57645 1.58523 1.59295 1.59573 1.60611 1.61498 1.62223 1.63358 1.64570 1.65252 1.66197 1.68074 1.68427 1.69738 1.71755 1.72320 1.73585 1.75000 1.76295 1.77408 1.78955 1.80296 1.82284 1.82800 1.84942 1.86172 1.87313 1.89392 1.89560 1.90930 1.91643 1.92252 1.94907 1.96027 1.97304 1.99407 2.00182 2.02114 2.02485 2.03703 2.05734 2.06740 2.08233 2.12278 2.13127 2.15773 2.17708 2.18545 2.20195 2.22609 2.25392 2.30110 2.30306 2.31551 2.32144 2.34959 2.36660 2.39713 2.43072 2.45469 2.46220 2.47133 2.48619 2.50908 2.52306 2.54480 2.55924 2.57097 2.59796 2.61658 2.61972 2.64630 2.66630 2.67794 2.68656 2.69230 2.69737 2.71808 2.72437 2.74134 2.76406 2.77214 2.77792 2.78670 2.79573 2.80745 2.82792 2.83931 2.84953 2.86528 2.88149 2.89826 2.90815 2.91634 2.92248 2.94187 2.96460 3.00386 3.03881 3.07109 3.09651 3.12345 3.16396 3.18880 3.21303 3.22037 3.22816 3.25159 3.28966 3.33489 3.33946 3.35876 3.38167 3.44316 3.48770 3.50822 3.56612 3.60139 3.63886 3.70595 3.72288 3.80510 3.80883 3.82260 3.82699 3.82810 3.92096 3.94912 4.01725 4.05217 4.09599 4.10575 4.11860 4.16949 4.29656 4.81963 4.85048 4.99386 5.02563 5.06429 5.07556 5.20342 5.21703 5.38968 5.65862 5.74876 5.86996 7.99058 9.82853 17.29417 17.48819 17.53739 23.49970 23.81186 23.84974 23.86209 23.87392 23.90805 23.93077 23.98907 23.99861 24.05989 24.16338 25.96589 26.33947 26.71939 35.54945 49.91365 49.99452 50.00590 189.16498 215.83238 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 25 26 27 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.382838 -0.212753 0.028910 -0.430550 -0.339223 0.379777 -0.590194 -0.757671 0.146034 0.168254 0.097251 0.282495 0.415220 -0.352025 -0.550058 -0.063429 -0.545026 0.255234 0.273426 0.176652 0.183289 0.174209 0.191784 0.191841 0.161834 0.162850 0.169029 0.00000 -3.3607 4.6619 3.3878 6.6712 -110.7177 -122.9600 -107.5212 -4.7688 5.8504 0.8510 3.0152 -9.2271 6.2118 -4.7688 5.8504 0.8510 -49.5584 76.3497 -0.3397 -1.0979 14.0722 62.5148 18.8166 -3.7915 15.5767 -3.0020 -2832.5132 -2047.2910 -1021.7957 -15.9314 69.2407 -53.9653 -34.9728 33.4297 4.4112 -729.3472 -606.4450 -506.0429 19.1370 -23.6009 5.5322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction benazolin_ethyl CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.333178 RMSD=6.397e-09 Dipole=-0.515672,-2.3509938,-1.0467815 Quadrupole=3.3158492,-4.2727508,0.9569016,3.6650658,-5.752408,2.6441741 PG=C01 [X(C11H10Cl1N1O3S1)] 0 0.740463227 -1.6792896411 1.9427913319 0 -2.3189053568 1.2012129406 -1.4597215082 0 1.9730797488 0.6479583988 -0.3119560029 0 -0.9290968314 3.1420366819 -0.2745012794 0 2.8608887343 1.3181408468 1.6505012585 0 -0.5500309439 0.9712102169 0.443335702 0 -0.9312089037 -0.3475305629 0.1466875495 0 0.4854923161 1.3978406693 1.3784554899 0 -1.9082305248 -0.4064167843 -0.8688010464 0 -1.1466300816 1.9463277637 -0.3340411384 0 -0.4919581394 -1.5647549756 0.6854420912 0 -2.4463895653 -1.59962799 -1.3299445055 0 1.9079277166 1.1142722166 0.9280418248 0 -1.0243199923 -2.768714474 0.227734931 0 -1.9955908752 -2.7896998255 -0.7691750194 0 3.2936029331 0.3067893457 -0.8400001183 0 3.0797835094 -0.2667085174 -2.2206595768 0 0.3959472323 2.4788608201 1.4915491203 0 0.3308296549 0.9564038229 2.3597172468 0 -3.1966863454 -1.5995245574 -2.1111049379 0 -0.6680692627 -3.6948917382 0.660438794 0 -2.3952872587 -3.7376538435 -1.1080687251 0 3.8979656906 1.2160223478 -0.8552542174 0 3.7526630726 -0.4124845041 -0.1587628115 0 2.4523000737 -1.1606468414 -2.177401502 0 2.6062556317 0.4655727044 -2.8795380286 0 4.0466183223 -0.5432272767 -2.6501556867 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7405,-1.6793,1.9428;-2.3189,1.2012,-1.4597;1.9731,.648,-.312;-.9291,3.142,-.2745;2.8609,1.3181,1.6505;-.55,.9712,.4433;-.9312,-.3475,.1467;.4855,1.3978,1.3785;-1.9082,-.4064,-.8688;-1.1466,1.9463,-.334;-.492,-1.5648,.6854;-2.4464,-1.5996,-1.3299;1.9079,1.1143,.928;-1.0243,-2.7687,.2277;-1.9956,-2.7897,-.7692;3.2936,.3068,-.84;3.0798,-.2667,-2.2207;.3959,2.4789,1.4915;.3308,.9564,2.3597;-3.1967,-1.5995,-2.1111;-.6681,-3.6949,.6604;-2.3953,-3.7377,-1.1081;3.898,1.216,-.8553;3.7527,-.4125,-.1588;2.4523,-1.1606,-2.1774;2.6063,.4656,-2.8795;4.0466,-.5432,-2.6502; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benazolin_ethyl CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1495.8893842494 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0300963322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406859 0.000000 3.466888 4.477119 0.000000 5.563183 2.665166 3.826808 0.000000 3.683236 6.042965 2.255790 4.625605 0.000000 3.307400 2.608341 2.653497 2.317643 3.634829 0.000000 2.791784 2.627710 3.104230 3.514895 4.406350 1.404412 0.000000 3.138824 3.994816 2.373337 2.788467 2.392252 1.459031 2.563321 0.000000 4.067043 1.761339 4.060339 3.728729 5.662639 2.337577 1.410410 3.746387 0.000000 4.678695 1.787899 3.379177 1.216793 4.515887 1.382425 2.353570 2.428437 2.530101 0.000000 1.764343 3.948423 3.459381 4.823533 4.525926 2.548158 1.401725 3.195724 2.400676 3.714249 0.000000 4.568717 2.806743 5.061586 5.089157 6.750084 3.653753 2.458447 4.991611 1.387812 3.905765 2.807633 0.000000 3.193224 4.855419 1.326382 3.688719 1.213114 2.509376 3.287564 1.518751 4.483771 3.408151 3.604926 5.605697 0.000000 2.691231 4.503752 4.577043 5.932814 5.815625 3.776039 2.424329 4.578632 2.750298 4.749966 1.393709 2.411516 4.915902 0.000000 4.009210 4.063099 5.270379 6.047116 6.805482 4.207644 2.817074 5.320111 2.386964 4.831152 2.424317 1.390666 5.775725 1.391990 0.000000 4.266961 5.717018 1.462535 5.117578 2.722622 4.106328 4.387564 3.741313 5.250577 4.760226 4.490003 6.068112 2.387069 5.407702 6.129342 0.000000 4.980174 5.646208 2.388422 5.610543 4.188741 4.669568 4.658210 4.738639 5.169848 5.130247 4.784108 5.754010 3.632447 5.394287 5.850788 1.510245 0.000000 4.196728 4.208659 3.015324 2.305315 2.729189 2.065584 3.399777 1.090602 4.382387 2.448656 4.217702 5.716098 2.113227 5.581347 6.211929 4.307020 5.340564 0.000000 2.699723 4.655012 3.151184 3.647398 2.652365 2.109183 2.861903 1.087043 4.158606 3.227874 3.136307 5.278243 2.135850 4.500921 5.406985 4.408879 5.480201 1.753805 0.000000 5.651689 3.006481 5.917313 5.567538 7.704328 4.487608 3.434749 5.892340 2.151033 4.464723 3.890686 1.083124 6.531324 3.399464 2.158686 6.882848 6.417357 6.520687 6.242146 0.000000 2.773273 5.584996 5.175091 6.905493 6.210013 4.672641 3.396765 5.270880 3.832837 5.748162 2.137551 3.393255 5.462182 1.082567 2.150693 5.827488 5.839484 6.319659 5.051722 4.297199 0.000000 4.835033 4.951959 6.240995 7.083410 7.797317 5.290107 3.900112 6.391791 3.375146 5.870767 3.400122 2.150115 6.797396 2.145406 1.083154 6.985188 6.577364 7.293426 6.441384 2.493977 2.472393 0.000000 5.116807 6.246206 2.079196 5.229468 2.713810 4.640145 5.173926 4.082584 6.028632 5.123764 5.420138 6.957303 2.674088 6.424943 7.126516 1.091875 2.175372 4.400725 4.809148 7.735538 6.874815 8.012980 0.000000 3.885186 6.415642 2.077240 5.879362 2.657774 4.559639 4.694271 4.039149 5.705253 5.440385 4.478529 6.419442 2.629673 5.340484 6.250294 1.091868 2.173807 4.727679 4.463803 7.315337 5.566701 7.053738 1.777146 0.000000 4.491700 5.371950 2.642081 5.793786 4.578665 4.519632 4.184577 4.801907 4.614707 5.099369 4.126480 4.990796 3.887850 4.522991 4.941725 2.156340 1.093038 5.561996 5.437645 5.666397 4.920614 5.593169 3.080029 2.515073 0.000000 5.597899 5.178248 2.650784 5.142800 4.616597 4.610781 4.725763 4.847398 5.018368 4.770361 5.141035 5.674109 3.925065 5.770341 6.018922 2.158095 1.092971 5.295771 5.733086 6.207194 6.368838 6.769095 2.515833 3.080236 1.778001 0.000000 5.772041 6.706720 3.344497 6.631941 4.833870 5.743901 5.713090 5.716561 6.217087 6.207423 5.724370 6.709552 4.486067 6.240950 6.715134 2.136872 1.093480 6.293976 6.415201 7.339741 6.566681 7.353947 2.517683 2.512079 1.773853 1.773397 0.000000 C11H10ClNO3S 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 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6779,2.271,-1.2758;-2.2583,-1.9504,.3955;1.8995,-.315,.6836;-.1866,-3.197,-.7259;3.3592,-.2427,-1.0348;-.2126,-.8814,-.8195;-.973,.2102,-.3694;1.0853,-.8343,-1.4844;-2.1416,-.195,.3083;-.7071,-2.1259,-.4762;-.743,1.5882,-.4835;-3.056,.7037,.8395;2.2447,-.4262,-.5923;-1.6538,2.4991,.0484;-2.8031,2.0643,.7024;2.9306,.1071,1.6311;2.2637,.2289,2.9806;1.3008,-1.8396,-1.8481;1.0566,-.1769,-2.3496;-3.9423,.3494,1.3515;-1.4528,3.558,-.0533;-3.497,2.7911,1.1068;3.7245,-.6424,1.6245;3.3383,1.0583,1.2827;1.4584,.9674,2.9511;1.8509,-.7311,3.3011;3.0018,.5514,3.72; 0.4681829 0.3622922 0.2831890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 450 RedAO= T EigKep= 1.68D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.59D-07 NBFU= 448 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.33317798771 -1564.33317799 1 1.559854552300e+03 -6.679572948999e+03 2.059524508338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6980 263.91 0.0409 0.000 69 72 -0.38058 70 71 0.57031 70 72 0.11592 -1564.16052803 2 Singlet-A 4.9055 252.75 0.0005 0.000 69 73 0.14950 70 73 0.67268 3 Singlet-A 5.0157 247.19 0.0393 0.000 69 71 0.35083 70 71 -0.14434 70 72 0.58235 4 Singlet-A 5.2237 237.35 0.0012 0.000 69 73 0.66777 70 73 -0.17096 5 Singlet-A 5.4264 228.48 0.1490 0.000 68 74 0.10255 69 71 -0.41213 69 72 -0.17429 69 74 -0.14015 70 71 -0.11360 70 72 0.18752 70 74 0.42034 70 75 -0.14419 6 Singlet-A 5.4607 227.05 0.1742 0.000 68 74 0.10997 69 71 0.38058 69 72 -0.18463 69 74 -0.16496 70 72 -0.28678 70 74 0.37958 70 75 0.14245 7 Singlet-A 5.5371 223.92 0.5337 0.000 69 72 0.51509 69 75 -0.11567 70 71 0.31978 70 74 0.30679 8 Singlet-A 5.7464 215.76 0.0038 0.000 69 74 0.14086 70 76 0.65557 9 Singlet-A 5.8063 213.54 0.0106 0.000 68 74 -0.12430 69 74 0.48878 69 75 0.18059 70 74 0.18185 70 75 0.32483 70 76 -0.17926 10 Singlet-A 5.8753 211.03 0.1264 0.000 68 72 0.11153 69 71 -0.15548 69 74 -0.31184 69 75 0.16436 70 74 -0.11116 70 75 0.49823 PT7762.500S 2024-09-12T07:51:36.000 -101.56945 -88.89186 -19.18258 -19.12908 -19.12762 -14.39614 -10.32427 -10.32102 -10.25811 -10.25708 -10.23459 -10.23333 -10.23003 -10.19704 -10.19564 -10.19073 -10.16258 -9.48435 -7.97866 -7.24897 -7.23908 -7.23881 -5.94183 -5.93851 -5.93334 -1.12617 -1.08424 -1.03832 -1.00061 -0.90528 -0.87274 -0.82550 -0.79094 -0.77064 -0.75074 -0.73304 -0.65543 -0.64627 -0.61939 -0.60364 -0.57875 -0.55487 -0.52530 -0.51599 -0.50588 -0.49601 -0.49261 -0.47518 -0.46498 -0.45752 -0.45462 -0.44475 -0.41808 -0.41346 -0.40912 -0.40036 -0.39542 -0.39205 -0.36967 -0.36502 -0.36274 -0.36210 -0.34287 -0.33051 -0.32132 -0.31509 -0.30377 -0.29788 -0.25194 -0.24159 -0.03874 -0.03360 -0.02404 -0.01183 -0.00435 -0.00203 0.00926 0.01591 0.01934 0.02237 0.03299 0.04011 0.04322 0.05019 0.05252 0.05577 0.06350 0.06722 0.07111 0.07574 0.07791 0.08336 0.08477 0.09405 0.09933 0.10267 0.10487 0.10647 0.11341 0.11656 0.11921 0.12498 0.12696 0.13310 0.13796 0.13963 0.14352 0.14896 0.15242 0.15397 0.15886 0.16246 0.16401 0.16921 0.17615 0.17833 0.18101 0.18631 0.19092 0.19313 0.19501 0.20082 0.20623 0.20983 0.21375 0.21649 0.22061 0.22448 0.22770 0.23012 0.23580 0.23967 0.24224 0.24249 0.24805 0.25148 0.25440 0.25867 0.26403 0.26701 0.27128 0.28008 0.28621 0.28905 0.29683 0.30201 0.30745 0.31445 0.31545 0.31908 0.32753 0.32891 0.33523 0.33860 0.33935 0.34495 0.35429 0.35629 0.36502 0.36845 0.37846 0.39114 0.39641 0.40699 0.41026 0.41651 0.42058 0.42866 0.44682 0.45729 0.46104 0.47599 0.48892 0.49317 0.50098 0.51083 0.51419 0.52317 0.53614 0.54371 0.55043 0.55702 0.56232 0.57652 0.58056 0.59268 0.60177 0.60350 0.61101 0.62597 0.62833 0.63631 0.63824 0.64246 0.64903 0.65869 0.66277 0.67543 0.67962 0.68872 0.69038 0.71017 0.71251 0.72638 0.73103 0.73610 0.75021 0.75343 0.75580 0.78574 0.78895 0.79722 0.80796 0.81359 0.81529 0.82776 0.83531 0.84072 0.86045 0.86370 0.87430 0.87996 0.89122 0.89775 0.90829 0.91493 0.92474 0.93936 0.94152 0.94502 0.96392 0.98485 0.99884 1.00250 1.00808 1.02544 1.03426 1.04887 1.05253 1.07019 1.08687 1.10484 1.11151 1.11530 1.13503 1.14099 1.15357 1.17126 1.18790 1.20314 1.22225 1.22608 1.23550 1.24215 1.25229 1.25782 1.26545 1.27708 1.29587 1.30990 1.31661 1.33882 1.35689 1.36870 1.39786 1.42396 1.44094 1.46359 1.46968 1.48490 1.51294 1.51593 1.53286 1.53584 1.55585 1.56585 1.57645 1.58523 1.59295 1.59573 1.60611 1.61498 1.62223 1.63358 1.64570 1.65252 1.66197 1.68074 1.68427 1.69738 1.71755 1.72320 1.73585 1.75000 1.76295 1.77408 1.78955 1.80296 1.82284 1.82800 1.84942 1.86172 1.87313 1.89392 1.89560 1.90930 1.91643 1.92252 1.94907 1.96027 1.97304 1.99407 2.00182 2.02114 2.02485 2.03703 2.05734 2.06740 2.08233 2.12278 2.13127 2.15773 2.17708 2.18545 2.20195 2.22609 2.25392 2.30110 2.30306 2.31551 2.32144 2.34959 2.36660 2.39713 2.43072 2.45469 2.46220 2.47133 2.48619 2.50908 2.52306 2.54480 2.55924 2.57097 2.59796 2.61658 2.61972 2.64630 2.66630 2.67794 2.68656 2.69230 2.69737 2.71808 2.72437 2.74134 2.76406 2.77214 2.77792 2.78670 2.79573 2.80745 2.82792 2.83931 2.84953 2.86528 2.88149 2.89826 2.90815 2.91634 2.92248 2.94187 2.96460 3.00386 3.03881 3.07109 3.09651 3.12345 3.16396 3.18880 3.21303 3.22037 3.22816 3.25159 3.28966 3.33489 3.33946 3.35876 3.38167 3.44316 3.48770 3.50822 3.56612 3.60139 3.63886 3.70595 3.72288 3.80510 3.80883 3.82260 3.82699 3.82810 3.92096 3.94912 4.01725 4.05217 4.09599 4.10575 4.11860 4.16949 4.29656 4.81963 4.85048 4.99386 5.02563 5.06429 5.07556 5.20342 5.21703 5.38968 5.65862 5.74876 5.86996 7.99058 9.82853 17.29417 17.48819 17.53739 23.49970 23.81186 23.84974 23.86209 23.87392 23.90805 23.93077 23.98907 23.99861 24.05989 24.16338 25.96589 26.33947 26.71939 35.54945 49.91365 49.99452 50.00590 189.16498 215.83238 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 25 26 27 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.382838 -0.212753 0.028910 -0.430550 -0.339223 0.379777 -0.590194 -0.757671 0.146034 0.168254 0.097251 0.282495 0.415220 -0.352025 -0.550058 -0.063429 -0.545026 0.255234 0.273426 0.176652 0.183289 0.174209 0.191784 0.191841 0.161834 0.162850 0.169029 -0.00000 -3.3607 4.6619 3.3878 6.6712 -110.7177 -122.9600 -107.5212 -4.7688 5.8504 0.8510 3.0152 -9.2271 6.2118 -4.7688 5.8504 0.8510 -49.5584 76.3497 -0.3397 -1.0979 14.0722 62.5148 18.8166 -3.7915 15.5767 -3.0020 -2832.5132 -2047.2910 -1021.7957 -15.9314 69.2407 -53.9653 -34.9728 33.4297 4.4112 -729.3472 -606.4450 -506.0429 19.1370 -23.6009 5.5322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum benazolin_ethyl CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.333178 RMSD=5.970e-09 PG=C01 [X(C11H10Cl1N1O3S1)] 0 0.740463227 -1.6792896411 1.9427913319 0 -2.3189053568 1.2012129406 -1.4597215082 0 1.9730797488 0.6479583988 -0.3119560029 0 -0.9290968314 3.1420366819 -0.2745012794 0 2.8608887343 1.3181408468 1.6505012585 0 -0.5500309439 0.9712102169 0.443335702 0 -0.9312089037 -0.3475305629 0.1466875495 0 0.4854923161 1.3978406693 1.3784554899 0 -1.9082305248 -0.4064167843 -0.8688010464 0 -1.1466300816 1.9463277637 -0.3340411384 0 -0.4919581394 -1.5647549756 0.6854420912 0 -2.4463895653 -1.59962799 -1.3299445055 0 1.9079277166 1.1142722166 0.9280418248 0 -1.0243199923 -2.768714474 0.227734931 0 -1.9955908752 -2.7896998255 -0.7691750194 0 3.2936029331 0.3067893457 -0.8400001183 0 3.0797835094 -0.2667085174 -2.2206595768 0 0.3959472323 2.4788608201 1.4915491203 0 0.3308296549 0.9564038229 2.3597172468 0 -3.1966863454 -1.5995245574 -2.1111049379 0 -0.6680692627 -3.6948917382 0.660438794 0 -2.3952872587 -3.7376538435 -1.1080687251 0 3.8979656906 1.2160223478 -0.8552542174 0 3.7526630726 -0.4124845041 -0.1587628115 0 2.4523000737 -1.1606468414 -2.177401502 0 2.6062556317 0.4655727044 -2.8795380286 0 4.0466183223 -0.5432272767 -2.6501556867 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7405,-1.6793,1.9428;-2.3189,1.2012,-1.4597;1.9731,.648,-.312;-.9291,3.142,-.2745;2.8609,1.3181,1.6505;-.55,.9712,.4433;-.9312,-.3475,.1467;.4855,1.3978,1.3785;-1.9082,-.4064,-.8688;-1.1466,1.9463,-.334;-.492,-1.5648,.6854;-2.4464,-1.5996,-1.3299;1.9079,1.1143,.928;-1.0243,-2.7687,.2277;-1.9956,-2.7897,-.7692;3.2936,.3068,-.84;3.0798,-.2667,-2.2207;.3959,2.4789,1.4915;.3308,.9564,2.3597;-3.1967,-1.5995,-2.1111;-.6681,-3.6949,.6604;-2.3953,-3.7377,-1.1081;3.898,1.216,-.8553;3.7527,-.4125,-.1588;2.4523,-1.1606,-2.1774;2.6063,.4656,-2.8795;4.0466,-.5432,-2.6502; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benazolin_ethyl CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 871 A 769 A 769 1127 871 70 70 1495.8893842494 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0300963322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.406859 0.000000 3.466888 4.477119 0.000000 5.563183 2.665166 3.826808 0.000000 3.683236 6.042965 2.255790 4.625605 0.000000 3.307400 2.608341 2.653497 2.317643 3.634829 0.000000 2.791784 2.627710 3.104230 3.514895 4.406350 1.404412 0.000000 3.138824 3.994816 2.373337 2.788467 2.392252 1.459031 2.563321 0.000000 4.067043 1.761339 4.060339 3.728729 5.662639 2.337577 1.410410 3.746387 0.000000 4.678695 1.787899 3.379177 1.216793 4.515887 1.382425 2.353570 2.428437 2.530101 0.000000 1.764343 3.948423 3.459381 4.823533 4.525926 2.548158 1.401725 3.195724 2.400676 3.714249 0.000000 4.568717 2.806743 5.061586 5.089157 6.750084 3.653753 2.458447 4.991611 1.387812 3.905765 2.807633 0.000000 3.193224 4.855419 1.326382 3.688719 1.213114 2.509376 3.287564 1.518751 4.483771 3.408151 3.604926 5.605697 0.000000 2.691231 4.503752 4.577043 5.932814 5.815625 3.776039 2.424329 4.578632 2.750298 4.749966 1.393709 2.411516 4.915902 0.000000 4.009210 4.063099 5.270379 6.047116 6.805482 4.207644 2.817074 5.320111 2.386964 4.831152 2.424317 1.390666 5.775725 1.391990 0.000000 4.266961 5.717018 1.462535 5.117578 2.722622 4.106328 4.387564 3.741313 5.250577 4.760226 4.490003 6.068112 2.387069 5.407702 6.129342 0.000000 4.980174 5.646208 2.388422 5.610543 4.188741 4.669568 4.658210 4.738639 5.169848 5.130247 4.784108 5.754010 3.632447 5.394287 5.850788 1.510245 0.000000 4.196728 4.208659 3.015324 2.305315 2.729189 2.065584 3.399777 1.090602 4.382387 2.448656 4.217702 5.716098 2.113227 5.581347 6.211929 4.307020 5.340564 0.000000 2.699723 4.655012 3.151184 3.647398 2.652365 2.109183 2.861903 1.087043 4.158606 3.227874 3.136307 5.278243 2.135850 4.500921 5.406985 4.408879 5.480201 1.753805 0.000000 5.651689 3.006481 5.917313 5.567538 7.704328 4.487608 3.434749 5.892340 2.151033 4.464723 3.890686 1.083124 6.531324 3.399464 2.158686 6.882848 6.417357 6.520687 6.242146 0.000000 2.773273 5.584996 5.175091 6.905493 6.210013 4.672641 3.396765 5.270880 3.832837 5.748162 2.137551 3.393255 5.462182 1.082567 2.150693 5.827488 5.839484 6.319659 5.051722 4.297199 0.000000 4.835033 4.951959 6.240995 7.083410 7.797317 5.290107 3.900112 6.391791 3.375146 5.870767 3.400122 2.150115 6.797396 2.145406 1.083154 6.985188 6.577364 7.293426 6.441384 2.493977 2.472393 0.000000 5.116807 6.246206 2.079196 5.229468 2.713810 4.640145 5.173926 4.082584 6.028632 5.123764 5.420138 6.957303 2.674088 6.424943 7.126516 1.091875 2.175372 4.400725 4.809148 7.735538 6.874815 8.012980 0.000000 3.885186 6.415642 2.077240 5.879362 2.657774 4.559639 4.694271 4.039149 5.705253 5.440385 4.478529 6.419442 2.629673 5.340484 6.250294 1.091868 2.173807 4.727679 4.463803 7.315337 5.566701 7.053738 1.777146 0.000000 4.491700 5.371950 2.642081 5.793786 4.578665 4.519632 4.184577 4.801907 4.614707 5.099369 4.126480 4.990796 3.887850 4.522991 4.941725 2.156340 1.093038 5.561996 5.437645 5.666397 4.920614 5.593169 3.080029 2.515073 0.000000 5.597899 5.178248 2.650784 5.142800 4.616597 4.610781 4.725763 4.847398 5.018368 4.770361 5.141035 5.674109 3.925065 5.770341 6.018922 2.158095 1.092971 5.295771 5.733086 6.207194 6.368838 6.769095 2.515833 3.080236 1.778001 0.000000 5.772041 6.706720 3.344497 6.631941 4.833870 5.743901 5.713090 5.716561 6.217087 6.207423 5.724370 6.709552 4.486067 6.240950 6.715134 2.136872 1.093480 6.293976 6.415201 7.339741 6.566681 7.353947 2.517683 2.512079 1.773853 1.773397 0.000000 C11H10ClNO3S 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 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6779,2.271,-1.2758;-2.2583,-1.9504,.3955;1.8995,-.315,.6836;-.1866,-3.197,-.7259;3.3592,-.2427,-1.0348;-.2126,-.8814,-.8195;-.973,.2102,-.3694;1.0853,-.8343,-1.4844;-2.1416,-.195,.3083;-.7071,-2.1259,-.4762;-.743,1.5882,-.4835;-3.056,.7037,.8395;2.2447,-.4262,-.5923;-1.6538,2.4991,.0484;-2.8031,2.0643,.7024;2.9306,.1071,1.6311;2.2637,.2289,2.9806;1.3008,-1.8396,-1.8481;1.0566,-.1769,-2.3496;-3.9423,.3494,1.3515;-1.4528,3.558,-.0533;-3.497,2.7911,1.1068;3.7245,-.6424,1.6245;3.3383,1.0583,1.2827;1.4584,.9674,2.9511;1.8509,-.7311,3.3011;3.0018,.5514,3.72; 0.4681829 0.3622922 0.2831890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 769 RedAO= T EigKep= 1.01D-06 NBF= 769 NBsUse= 767 1.00D-06 EigRej= 3.57D-07 NBFU= 767 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 861 860 860 860 861 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.33599194778 -1564.39478883309 -0.058796885307 -1564.39453189499 0.000256938099 -1564.39526461974 -0.000732724750 -1564.39530768737 -0.000043067633 -1564.39531315547 -0.000005468103 -1564.39531413412 -0.000000978648 -1564.39531416525 -0.000000031125 -1564.39531417605 -0.000000010808 -1564.39531417638 -0.000000000322 -1564.39531417632 0.000000000060 -1564.39531417646 -0.000000000146 -1564.39531417636 0.000000000100 -1564.39531418 13 1.559575083993e+03 -6.679712385413e+03 2.059881276871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323088714 LenY= 11322329202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7266.900S 2024-09-12T08:06:58.000 -101.56704 -88.89028 -19.18175 -19.12700 -19.12555 -14.39394 -10.32026 -10.31721 -10.25574 -10.25455 -10.23175 -10.23095 -10.22809 -10.19524 -10.19382 -10.18889 -10.16126 -9.48209 -7.97583 -7.24600 -7.23724 -7.23690 -5.93880 -5.93559 -5.93130 -1.12205 -1.07932 -1.03430 -0.99654 -0.90186 -0.86908 -0.82209 -0.78854 -0.76815 -0.74804 -0.73045 -0.65333 -0.64356 -0.61689 -0.60103 -0.57735 -0.55231 -0.52288 -0.51425 -0.50427 -0.49389 -0.49067 -0.47284 -0.46306 -0.45548 -0.45306 -0.44226 -0.41700 -0.41216 -0.40811 -0.39899 -0.39408 -0.39075 -0.36767 -0.36432 -0.36191 -0.36127 -0.34179 -0.32909 -0.32058 -0.31445 -0.30187 -0.29649 -0.25108 -0.24063 -0.03931 -0.03427 -0.02647 -0.01107 -0.00694 -0.00259 0.00631 0.01481 0.01784 0.02122 0.03087 0.03759 0.04198 0.04846 0.05040 0.05386 0.06161 0.06556 0.06914 0.07422 0.07523 0.08088 0.08297 0.09088 0.09719 0.09927 0.10250 0.10304 0.11062 0.11469 0.11668 0.12263 0.12422 0.12972 0.13463 0.13600 0.14089 0.14485 0.14817 0.14995 0.15539 0.15857 0.16045 0.16319 0.17057 0.17323 0.17586 0.17999 0.18403 0.18741 0.18913 0.19508 0.19943 0.20433 0.20720 0.20841 0.21054 0.21448 0.21909 0.22184 0.22827 0.22899 0.23265 0.23506 0.23665 0.23937 0.24458 0.24766 0.25171 0.25468 0.25847 0.27035 0.27273 0.27502 0.27730 0.28245 0.28832 0.28959 0.29887 0.29955 0.30403 0.30688 0.31189 0.31424 0.31972 0.32273 0.32520 0.32612 0.32770 0.33637 0.33851 0.34021 0.34926 0.35290 0.35515 0.36079 0.36947 0.37318 0.37893 0.38519 0.38758 0.39677 0.39926 0.40339 0.40905 0.41453 0.42228 0.42518 0.42926 0.43132 0.43848 0.44157 0.44785 0.45265 0.46081 0.46820 0.47486 0.47712 0.48168 0.48952 0.49791 0.50106 0.50530 0.51674 0.51931 0.52847 0.53229 0.53515 0.54073 0.54299 0.54996 0.55083 0.55555 0.56323 0.56853 0.57286 0.57866 0.58434 0.59305 0.59693 0.60528 0.60748 0.61103 0.61639 0.61996 0.62548 0.62964 0.63630 0.63990 0.64260 0.64979 0.65550 0.67060 0.67160 0.67560 0.67874 0.68550 0.68952 0.70037 0.70555 0.71097 0.71830 0.72474 0.73388 0.73773 0.73954 0.74912 0.75862 0.75934 0.76156 0.76679 0.77199 0.77801 0.78976 0.79336 0.80192 0.80520 0.82025 0.83193 0.83512 0.84007 0.84650 0.85683 0.85886 0.86893 0.87286 0.88307 0.89257 0.89608 0.91116 0.92250 0.93322 0.93786 0.95050 0.95588 0.96457 0.97383 0.97961 0.99080 0.99418 1.00308 1.01317 1.01407 1.02588 1.03602 1.04312 1.04767 1.05331 1.06050 1.06411 1.06669 1.07846 1.08114 1.08993 1.09235 1.10372 1.10734 1.11719 1.11902 1.12184 1.13113 1.13652 1.14189 1.14695 1.15289 1.15740 1.16760 1.16873 1.17309 1.17553 1.18246 1.18610 1.19168 1.19924 1.20264 1.20828 1.21364 1.21642 1.22722 1.23090 1.24158 1.24746 1.25481 1.25990 1.26234 1.26984 1.27517 1.28196 1.28810 1.29233 1.30222 1.30960 1.31602 1.32380 1.33141 1.33978 1.34527 1.34834 1.35550 1.36220 1.36712 1.37345 1.38176 1.38652 1.39577 1.40373 1.40692 1.41298 1.42656 1.43417 1.43723 1.44285 1.44970 1.45957 1.46620 1.47910 1.48868 1.49458 1.50513 1.51683 1.52179 1.52982 1.53167 1.54243 1.54559 1.56144 1.56744 1.58165 1.59006 1.60217 1.60761 1.62410 1.63161 1.64931 1.65165 1.66324 1.68509 1.69735 1.70601 1.71292 1.72413 1.73446 1.74469 1.74802 1.76738 1.77365 1.78583 1.79196 1.80177 1.81998 1.83184 1.84430 1.86382 1.87533 1.88882 1.89304 1.91223 1.91892 1.92847 1.93705 1.95111 1.95630 1.96992 1.97897 1.98709 1.99241 1.99761 2.01857 2.02350 2.03185 2.03541 2.04929 2.05312 2.06527 2.08610 2.10469 2.11356 2.14416 2.14756 2.15747 2.15954 2.17239 2.17909 2.18935 2.20781 2.22332 2.22990 2.23524 2.24367 2.24616 2.25631 2.26500 2.27900 2.30270 2.30372 2.30851 2.31867 2.35920 2.38255 2.39904 2.41461 2.43170 2.44324 2.46004 2.46421 2.49382 2.50459 2.50921 2.54523 2.55902 2.58223 2.61610 2.62501 2.64374 2.65641 2.66198 2.69117 2.69665 2.70367 2.72009 2.75933 2.77325 2.78933 2.79365 2.81141 2.81530 2.81627 2.82906 2.84561 2.84589 2.85924 2.86905 2.87288 2.88339 2.90940 2.91261 2.91579 2.92325 2.93486 2.94125 2.96041 2.96810 2.98251 2.99164 3.00674 3.01251 3.02065 3.02689 3.03807 3.04768 3.05639 3.07355 3.09675 3.10042 3.12439 3.12989 3.13380 3.14856 3.15809 3.16848 3.18003 3.19127 3.19835 3.21098 3.21624 3.22552 3.23308 3.24278 3.24870 3.25730 3.28184 3.29304 3.29629 3.31449 3.34023 3.34638 3.35265 3.35546 3.36664 3.37314 3.37764 3.40370 3.41021 3.41648 3.43872 3.45487 3.47182 3.48518 3.49358 3.51334 3.54128 3.54612 3.55039 3.56500 3.57565 3.58402 3.59473 3.60558 3.62204 3.63804 3.66218 3.66751 3.67475 3.70123 3.71017 3.72467 3.73447 3.73730 3.74824 3.77328 3.78294 3.79203 3.82394 3.83921 3.86364 3.88614 3.90738 3.91201 3.91671 3.93913 3.95641 3.95978 3.96584 4.03677 4.08813 4.09172 4.11009 4.11630 4.12992 4.15004 4.15882 4.17324 4.17989 4.18872 4.20053 4.23229 4.24533 4.26522 4.28253 4.29964 4.30130 4.31726 4.32325 4.32517 4.33516 4.33694 4.34543 4.37605 4.39555 4.42132 4.43702 4.45190 4.46454 4.48434 4.49987 4.50840 4.52484 4.52618 4.55582 4.57719 4.60486 4.61582 4.62045 4.62394 4.63366 4.63893 4.66113 4.66889 4.69037 4.69848 4.73839 4.74997 4.77078 4.79863 4.81987 4.84333 4.86588 4.95851 4.98113 5.02222 5.05475 5.07829 5.10122 5.10870 5.11375 5.11738 5.13821 5.16060 5.20111 5.20937 5.21682 5.24878 5.26319 5.28412 5.29596 5.31218 5.32119 5.35844 5.40544 5.43472 5.45194 5.50041 5.51613 5.53046 5.53791 5.54646 5.55394 5.59479 5.61074 5.63658 5.68074 5.68270 5.73777 5.74815 5.77766 5.78875 5.80064 5.83195 5.86786 5.88960 5.91505 5.92196 5.95017 5.99475 6.04610 6.09750 6.12612 6.28659 6.34581 6.35621 6.39242 6.43285 6.54753 6.64607 6.79129 6.91771 7.08168 7.10127 7.10810 7.13367 7.16691 7.17190 7.18418 7.19528 7.20724 7.22968 7.23964 7.29487 7.29546 7.32360 7.35711 7.37695 7.40088 7.40684 7.41385 7.42808 7.43978 7.44108 7.44492 7.48099 7.50698 7.59957 7.61887 7.63978 7.65971 7.69356 7.73819 7.78219 7.81467 7.84111 7.85310 7.87785 7.88955 7.92699 7.93196 7.96056 7.97480 8.04647 8.06420 8.12489 8.20622 8.22800 8.24516 8.28307 8.30260 8.35302 8.41392 8.44471 8.47197 8.49945 8.55177 8.67324 9.34878 10.10017 10.55882 10.59147 10.85294 11.30477 11.38718 14.36377 14.38249 14.42404 14.44176 14.45249 14.48135 14.54183 14.66434 14.67988 14.78118 14.79246 14.93166 15.04849 15.09613 15.22061 17.47005 17.93709 17.99737 24.01320 24.25257 24.45721 24.52301 24.86883 24.96803 25.02106 25.09887 25.32893 25.37392 25.76310 26.26536 27.28075 28.49091 36.12374 50.24295 50.43226 50.48587 189.64151 216.12853 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 25 26 27 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H -0.406317 -0.398377 -0.422159 -0.758076 -0.809427 -0.538024 -0.717448 -0.060263 1.242453 0.720056 1.498899 -0.476872 0.807685 -0.849655 -0.168886 0.135996 -0.562407 0.204150 0.241218 0.159593 0.159954 0.159297 0.168621 0.176030 0.171747 0.162147 0.160065 -0.00000 -3.4506 4.5792 3.3958 6.6639 -110.6457 -122.5255 -107.0747 -4.5080 5.9895 0.6984 2.7696 -9.1102 6.3405 -4.5080 5.9895 0.6984 -50.0526 74.4632 -0.6452 -1.0919 13.0775 61.2178 18.2714 -3.8117 15.2564 -2.7760 -2829.3501 -2041.0236 -1019.4012 -12.4223 69.2180 -51.1899 -35.1629 33.3822 3.7611 -728.2170 -606.3143 -504.1886 17.8595 -22.7438 5.8050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Single Point benazolin_ethyl CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3953142 RMSD=5.551e-09 Dipole=-0.5540135,-2.3298955,-1.0669044 Quadrupole=3.2774238,-4.3524112,1.0749874,3.4599984,-5.8282036,2.4783214 PG=C01 [X(C11H10Cl1N1O3S1)] 0 0.740463227 -1.6792896411 1.9427913319 0 -2.3189053568 1.2012129406 -1.4597215082 0 1.9730797488 0.6479583988 -0.3119560029 0 -0.9290968314 3.1420366819 -0.2745012794 0 2.8608887343 1.3181408468 1.6505012585 0 -0.5500309439 0.9712102169 0.443335702 0 -0.9312089037 -0.3475305629 0.1466875495 0 0.4854923161 1.3978406693 1.3784554899 0 -1.9082305248 -0.4064167843 -0.8688010464 0 -1.1466300816 1.9463277637 -0.3340411384 0 -0.4919581394 -1.5647549756 0.6854420912 0 -2.4463895653 -1.59962799 -1.3299445055 0 1.9079277166 1.1142722166 0.9280418248 0 -1.0243199923 -2.768714474 0.227734931 0 -1.9955908752 -2.7896998255 -0.7691750194 0 3.2936029331 0.3067893457 -0.8400001183 0 3.0797835094 -0.2667085174 -2.2206595768 0 0.3959472323 2.4788608201 1.4915491203 0 0.3308296549 0.9564038229 2.3597172468 0 -3.1966863454 -1.5995245574 -2.1111049379 0 -0.6680692627 -3.6948917382 0.660438794 0 -2.3952872587 -3.7376538435 -1.1080687251 0 3.8979656906 1.2160223478 -0.8552542174 0 3.7526630726 -0.4124845041 -0.1587628115 0 2.4523000737 -1.1606468414 -2.177401502 0 2.6062556317 0.4655727044 -2.8795380286 0 4.0466183223 -0.5432272767 -2.6501556867