Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization mefenacet CONF22 octanol EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 554 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H14N2O2S)] C1[X(C16H14N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 284.24839999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6234,2.8514,-.8645;-.7388,1.7835,-1.2332;-2.1518,1.6028,1.0578;-2.3829,-.6259,.852;.8063,.5203,-.0662;-2.1661,-1.8223,.1168;-2.0767,.5961,.3734;-1.6607,.709,-1.0888;2.7463,1.8414,.0038;2.1162,.6338,.3446;-2.75,-.7404,2.2567;-1.1086,-2.6547,.4663;-3.0159,-2.1754,-.9233;.4434,1.5754,-.6919;4.0655,2.1014,.3425;2.8302,-.3352,1.0429;-.8957,-3.8315,-.2346;-2.7878,-3.3465,-1.6333;4.7604,1.1238,1.0369;4.1475,-.0817,1.3821;-1.7308,-4.1769,-1.2893;-1.2332,-.2046,-1.4998;-2.5283,.9844,-1.6897;-1.905,-.5346,2.9154;-3.1009,-1.7506,2.4473;-3.5566,-.0512,2.5022;-.45,-2.3771,1.2799;-3.8499,-1.5336,-1.1791;4.5439,3.0343,.0743;2.3542,-1.2701,1.3096;-.0696,-4.4755,.0378;-3.4458,-3.6139,-2.4499;5.7919,1.2998,1.3122;4.7115,-.8301,1.9233;-1.5584,-5.0923,-1.8403; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485899/Gau-1671867.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485899/" 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 mefenacet CONF22 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 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 -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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7422 1.7465 1.4232 1.3168 1.2197 1.4209 1.3476 1.4565 1.3774 1.2793 1.3905 1.3887 1.5244 1.0892 1.0907 1.4041 1.3866 1.3916 1.091 1.0863 1.089 1.3862 1.083 1.3884 1.0831 1.3859 1.0822 1.3838 1.0824 1.3889 1.0823 1.3875 1.0822 1.3957 1.082 1.0822 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.8593 114.8699 123.0316 118.1207 118.1052 110.3465 119.3433 120.548 120.0948 122.3573 119.5987 118.0217 109.2698 109.9191 105.5868 114.0156 109.2737 108.4304 109.2882 128.777 121.9341 115.1668 125.4638 119.3687 111.8543 108.8887 110.7537 108.6445 108.5568 108.0468 119.8648 119.8616 120.2718 119.7957 119.8293 120.3744 116.7752 117.3383 125.8821 117.8497 121.4407 120.7094 118.9414 119.9622 121.0963 120.1804 119.6788 120.1382 120.2121 119.6247 120.1597 120.8668 119.3873 119.7458 121.0392 119.4751 119.4857 119.8351 120.077 120.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.1637 179.5479 -178.9834 0.2992 69.5094 -56.3121 -173.0682 178.95 -0.2635 105.2492 -76.1024 -64.6804 113.968 -173.0758 8.6465 -3.1447 178.5776 102.5298 -17.5552 -136.2277 -67.9037 172.0114 53.3388 0.1878 -179.5074 -0.3312 178.8783 179.3249 -1.1651 0.6702 -179.8198 179.8551 0.1511 -1.5066 178.7893 32.8685 156.2962 -82.206 -148.8047 -25.377 96.1208 0.028 179.7431 -179.7071 0.008 -179.6376 0.2155 0.0418 179.8948 179.5989 -0.2492 -0.0846 -179.9327 0.3724 179.7873 -179.1356 0.2793 1.3065 -179.3733 -178.9911 0.3292 -0.0148 179.8872 -179.8689 0.033 0.1124 -179.8686 179.9587 -0.0223 -0.5732 179.5257 -179.9854 0.1135 -0.2689 179.6321 -179.5855 0.3156 -0.063 179.918 -179.9646 0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 575 A 554 A 882 575 1745.4513548452 35 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= 554 RedAO= T EigKep= 1.02D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 6.54D-07 NBFU= 553 Berny optimization. local minimum Step number 29 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00225 0.00615 0.00789 0.01304 0.01909 0.01987 0.02038 0.02096 0.02155 0.02161 0.02198 0.02221 0.02227 0.02237 0.02244 0.02248 0.02250 0.02255 0.02257 0.02258 0.02263 0.02274 0.02285 0.02353 0.02682 0.03649 0.04369 0.06353 0.06739 0.07429 0.07639 0.11179 0.13801 0.15106 0.15732 0.15879 0.15983 0.15998 0.16001 0.16001 0.16003 0.16009 0.16032 0.16043 0.16321 0.21597 0.21813 0.22002 0.22099 0.22546 0.22797 0.24037 0.24393 0.24487 0.24781 0.24909 0.25436 0.25899 0.27086 0.28629 0.29737 0.31222 0.32171 0.34681 0.34766 0.34858 0.35182 0.35536 0.35629 0.35648 0.35709 0.35720 0.35726 0.35733 0.35743 0.35762 0.35803 0.36498 0.38803 0.39582 0.42796 0.42981 0.43270 0.43623 0.44198 0.46252 0.47085 0.47536 0.47674 0.47804 0.48041 0.48244 0.48660 0.52219 0.57840 0.66163 0.71104 0.94284 -3.40064627e-10 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33466 3.34821 2.71831 2.51735 2.32733 2.71632 2.55542 2.77657 2.63085 2.43226 2.63820 2.63585 2.89763 2.05913 2.05888 2.67060 2.63069 2.64050 2.06139 2.05686 2.06707 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04906 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52774 2.02750 2.14210 2.07065 2.06831 1.92555 2.08531 2.09583 2.10192 2.14128 2.10862 2.03329 1.92737 1.91856 1.83043 1.95736 1.91720 1.90865 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.92183 1.89390 1.93230 1.90982 1.90054 1.90530 2.08829 2.08448 2.11036 2.08884 2.08614 2.10821 2.02492 2.04938 2.20886 2.05870 2.11468 2.10981 2.07693 2.08796 2.11829 2.09703 2.08943 2.09669 2.09613 2.08923 2.09781 2.10896 2.08326 2.09097 2.11196 2.08539 2.08584 2.09407 2.09441 2.09471 -0.00185 -3.14124 -3.13424 0.00000 1.22339 -0.94537 -2.99538 -3.07855 0.07117 1.88333 -1.27591 -1.32942 1.79452 3.06036 -0.07750 -0.01017 3.13516 2.34569 0.25578 -1.83486 -0.86402 -2.95392 1.23862 -0.00342 3.13626 0.00188 3.13525 3.13142 -0.02007 0.00753 3.13923 -3.13864 0.00409 -0.01487 3.12787 0.32478 2.47108 -1.68577 -2.82048 -0.67417 1.45216 0.00340 -3.13640 -3.14022 0.00317 3.13668 -0.00289 -0.00246 3.14116 3.14155 -0.00088 -0.00203 3.13873 0.00292 3.13634 -3.12862 0.00479 0.01177 -3.13683 -3.13099 0.00360 0.00070 -3.14012 3.14028 -0.00055 0.00034 3.14105 -3.14041 0.00030 -0.00598 3.13699 -3.13936 0.00361 -0.00141 3.13881 -3.13596 0.00426 0.00034 -3.14037 3.14117 0.00045 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00004 -0.00002 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00006 0.00005 0.00001 0.00000 -0.00005 -0.00004 -0.00001 -0.00000 0.00030 0.00031 0.00030 0.00026 0.00027 0.00026 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00008 0.00008 0.00010 0.00008 0.00008 0.00009 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 3.33466 3.34822 2.71832 2.51734 2.32733 2.71632 2.55543 2.77657 2.63085 2.43226 2.63820 2.63585 2.89762 2.05913 2.05888 2.67060 2.63069 2.64050 2.06139 2.05686 2.06707 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04905 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14211 2.07064 2.06830 1.92555 2.08531 2.09583 2.10191 2.14128 2.10861 2.03329 1.92736 1.91855 1.83043 1.95737 1.91719 1.90866 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.92182 1.89390 1.93230 1.90982 1.90054 1.90530 2.08830 2.08449 2.11036 2.08884 2.08614 2.10821 2.02492 2.04937 2.20886 2.05870 2.11468 2.10981 2.07693 2.08796 2.11829 2.09704 2.08943 2.09669 2.09612 2.08923 2.09781 2.10896 2.08325 2.09097 2.11196 2.08539 2.08584 2.09407 2.09441 2.09471 -0.00189 -3.14126 -3.13422 0.00005 1.22340 -0.94535 -2.99538 -3.07854 0.07114 1.88338 -1.27587 -1.32941 1.79453 3.06031 -0.07754 -0.01018 3.13516 2.34599 0.25609 -1.83456 -0.86375 -2.95366 1.23888 -0.00342 3.13628 0.00185 3.13525 3.13140 -0.02008 0.00753 3.13923 -3.13864 0.00411 -0.01487 3.12787 0.32486 2.47116 -1.68568 -2.82039 -0.67409 1.45225 0.00343 -3.13639 -3.14020 0.00317 3.13666 -0.00290 -0.00246 3.14116 3.14153 -0.00089 -0.00203 3.13874 0.00292 3.13634 -3.12863 0.00479 0.01178 -3.13684 -3.13098 0.00359 0.00070 -3.14012 3.14027 -0.00056 0.00034 3.14105 -3.14041 0.00030 -0.00597 3.13699 -3.13936 0.00361 -0.00142 3.13880 -3.13596 0.00427 0.00034 -3.14037 3.14116 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000671 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.739602e-10 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4385 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3961 1.3948 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0908 1.0884 1.0938 1.3929 1.0841 1.3948 1.0842 1.3937 1.0836 1.3915 1.0839 1.3962 1.0843 1.3944 1.0843 1.4018 1.0841 1.0842 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5328 116.1674 122.7334 118.6394 118.5053 110.326 119.4792 120.0821 120.4309 122.6861 120.8149 116.4987 110.4302 109.9252 104.8761 112.1483 109.8473 109.3577 109.3306 128.8296 121.8397 115.3896 125.2451 119.3652 110.1126 108.5124 110.7127 109.4248 108.8928 109.1655 119.6505 119.4322 120.9149 119.6816 119.527 120.7914 116.0193 117.4206 126.5585 117.9547 121.162 120.8833 118.9996 119.6312 121.3692 120.1512 119.7157 120.1314 120.0992 119.704 120.1957 120.8344 119.3617 119.8038 121.0063 119.4841 119.5096 119.9814 120.0008 120.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 -0.1059 -179.9796 -179.5785 0.0002 70.095 -54.1655 -171.6228 -176.3878 4.0778 107.9068 -73.1044 -76.1701 102.8187 175.3457 -4.4403 -0.5826 179.6314 134.3979 14.6549 -105.1299 -49.5044 -169.2474 70.9678 -0.196 179.6944 0.1079 179.6365 179.4169 -1.1501 0.4317 179.8647 -179.8311 0.2346 -0.852 179.2137 18.6084 141.5827 -96.5877 -161.6013 -38.627 83.2026 0.1946 -179.7027 -179.9212 0.1815 179.7186 -0.1653 -0.1411 179.975 179.9973 -0.0502 -0.1163 179.8362 0.1675 179.699 -179.2569 0.2746 0.6742 -179.7274 -179.3923 0.206 0.0402 -179.9159 179.9245 -0.0316 0.0193 179.969 -179.9323 0.0173 -0.3424 179.7363 -179.872 0.2068 -0.0807 179.8406 -179.6771 0.2442 0.0196 -179.93 179.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0343874896 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6234,2.8515,-.8645;-.7388,1.7835,-1.2332;-2.1518,1.6028,1.0578;-2.3829,-.6259,.852;.8063,.5203,-.0662;-2.1661,-1.8223,.1168;-2.0767,.5961,.3734;-1.6607,.709,-1.0888;2.7463,1.8414,.0038;2.1162,.6338,.3446;-2.75,-.7404,2.2567;-1.1086,-2.6547,.4663;-3.0159,-2.1754,-.9233;.4434,1.5754,-.6919;4.0655,2.1014,.3425;2.8302,-.3352,1.0429;-.8957,-3.8315,-.2346;-2.7878,-3.3465,-1.6333;4.7604,1.1238,1.0369;4.1476,-.0817,1.3821;-1.7308,-4.1769,-1.2893;-1.2332,-.2046,-1.4998;-2.5283,.9844,-1.6897;-1.905,-.5346,2.9154;-3.1009,-1.7506,2.4473;-3.5566,-.0512,2.5022;-.45,-2.3771,1.2799;-3.8499,-1.5336,-1.1791;4.5439,3.0343,.0743;2.3542,-1.2701,1.3096;-.0696,-4.4755,.0378;-3.4458,-3.6139,-2.4499;5.7919,1.2998,1.3122;4.7115,-.8301,1.9233;-1.5584,-5.0923,-1.8403; 0.000000 2.618477 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9.923956 7.872920 1.396219 1.394447 10.155514 9.222063 0.000000 4.309880 2.079625 3.231246 2.657938 2.621361 2.561106 2.190509 1.089645 4.804000 3.976334 4.091186 3.033451 3.069638 2.606087 6.161472 4.856807 3.826197 3.850444 6.739163 6.187196 4.176503 0.000000 4.653831 2.015174 2.973145 2.916224 3.792663 3.065326 2.161624 1.089513 5.661119 5.147952 4.260687 4.104455 2.970153 3.216403 7.050716 6.236198 4.863010 3.951352 7.858492 7.508164 4.798884 1.778028 0.000000 6.331443 4.895807 2.605117 2.109749 4.467971 3.296477 2.660704 4.122038 6.288973 5.302852 1.090840 3.794920 4.398123 4.935463 7.363704 5.603657 5.142915 5.605237 7.560839 6.771519 5.914411 4.416021 4.753806 0.000000 7.541164 5.680990 3.780767 2.087843 5.424946 2.531115 3.307594 4.537805 7.547799 6.421402 1.088441 2.915789 3.475191 5.935293 8.694638 6.648435 4.037033 4.462368 8.840619 7.911980 4.693362 4.597343 4.952342 1.778866 0.000000 7.126569 5.213180 2.880223 2.119478 5.523475 3.128855 2.814896 4.226914 7.461517 6.586955 1.093844 4.088670 3.714313 5.679100 8.654051 7.104563 5.261171 4.981338 9.032475 8.335269 5.635310 4.698021 4.454991 1.777398 1.778463 0.000000 6.682107 5.033257 4.486165 2.654078 4.135042 2.147499 3.552414 3.953334 6.381911 5.050628 3.183210 1.084108 3.399080 4.991717 7.489549 5.065703 2.160329 3.876682 7.474860 6.387414 3.405430 3.334962 4.625022 3.452075 2.871726 4.206141 0.000000 7.163761 4.558560 4.087739 2.666629 5.699687 2.147467 3.136432 3.216540 7.899317 7.077274 3.569588 3.399980 1.084189 5.551475 9.276376 7.857313 3.875746 2.160824 9.861648 9.229755 3.404083 3.405409 2.696920 4.543724 3.811084 3.533688 4.285929 0.000000 3.091802 5.623324 6.769175 8.164867 4.532881 8.923758 7.141300 6.800718 2.161781 3.436383 8.826429 9.011095 9.832849 4.449358 1.083601 3.916632 9.988333 10.729807 2.160337 3.416598 10.802835 6.907490 7.622597 8.197269 9.583768 9.406126 8.484149 9.980116 0.000000 4.746198 5.070123 5.284466 5.276454 2.743532 5.667789 5.065102 5.162107 3.409189 2.150591 5.753813 5.132722 6.925463 3.982649 3.916956 1.083948 6.032575 7.610963 3.419871 2.163708 7.222797 4.717792 6.236258 5.181158 6.029459 6.728916 4.267339 7.520412 5.000555 0.000000 8.420011 6.608440 6.633194 4.593068 5.983612 3.393187 5.511763 5.439058 8.185309 6.887504 5.254547 2.147833 3.875962 6.736494 9.269353 6.843914 1.084313 3.399922 9.213210 8.094885 2.155252 4.566791 5.796483 5.779282 4.704808 6.104825 2.487382 4.960046 10.252878 6.006136 0.000000 8.794382 6.240367 6.366011 4.600694 7.147156 3.393684 5.247944 4.916990 9.407321 8.479592 5.503546 3.876982 2.149412 7.149788 10.756211 9.102262 3.400617 1.084301 11.230707 10.480560 2.154327 4.606163 4.397022 6.496661 5.340972 5.668544 4.960964 2.487119 11.511536 8.625623 4.297896 0.000000 4.986978 7.077515 7.812358 8.802004 5.262435 9.471043 8.076064 7.946108 3.372492 3.875149 9.275088 9.225661 10.588771 5.755829 2.144610 3.407861 10.145159 11.392711 1.084074 2.156630 11.190800 7.817956 8.927083 8.520477 9.829574 10.029492 8.472160 10.943926 2.481519 4.310311 10.173878 12.302835 0.000000 5.594896 6.869749 7.225116 7.634813 4.611121 8.137659 7.260151 7.312500 3.849116 3.385948 7.992573 7.615226 9.383669 5.585850 3.406589 2.144078 8.461127 10.076345 2.153617 1.084235 9.661175 6.968009 8.380096 7.255798 8.317499 8.901869 6.721953 9.925486 4.304260 2.489486 8.328349 11.074999 2.474724 0.000000 9.335539 7.100035 7.360525 5.306559 7.262782 3.869185 6.149783 5.814921 9.529356 8.401328 6.141154 3.399081 3.399159 7.643108 10.753569 8.683093 2.153895 2.152482 10.951840 10.000147 1.084348 5.085460 5.702732 6.969238 5.684750 6.672055 4.302325 4.301403 11.631362 8.009278 2.482717 2.482271 11.967669 10.395308 0.000000 C16H14N2O2S 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9676,-1.7026,-.8552;-.3297,-1.8571,-.903;.5262,-1.8468,1.668;2.2446,-.4249,1.2563;-1.2523,.1828,-.2235;3.1274,.2191,.3224;1.2297,-1.2295,.8675;.9898,-1.3471,-.6424;-3.5988,-.1372,-.3405;-2.5209,.7281,-.0466;2.5082,-.2735,2.6938;3.0267,1.5968,.1199;4.0898,-.5265,-.3582;-1.3419,-1.0362,-.627;-4.9238,.2701,-.2117;-2.7857,2.029,.3894;3.8884,2.2265,-.7751;4.9444,.1076,-1.2599;-5.1678,1.5714,.2237;-4.1086,2.4402,.5209;4.8453,1.4828,-1.4684;1.1284,-.396,-1.1557;1.6653,-2.0888,-1.0676;1.5825,-.0429,3.2227;3.2164,.5415,2.8314;2.9332,-1.1924,3.1081;2.2713,2.1602,.6558;4.1634,-1.5935,-.1802;-5.742,-.4025,-.4405;-1.9622,2.6955,.6186;3.8079,3.2956,-.9369;5.6897,-.4725,-1.7926;-6.1911,1.9121,.3334;-4.3231,3.4478,.8591;5.5121,1.9748,-2.1678; 0.5598919 0.1502067 0.1388475 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= 570 569 569 569 570 MxSgAt= 35 MxSgA2= 35. 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 1.31637674e+00 1.78822880e+00 -6.78918882e-01 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000755528 0.014095269 -0.006100412 -0.006160792 0.008428407 -0.008653310 -0.001307690 0.015743305 0.010948224 -0.001165384 0.001833351 0.000996664 -0.004293784 -0.011182954 0.003110266 0.000082851 -0.004784777 -0.001686102 -0.000871724 -0.009113261 -0.007966326 -0.007033388 -0.006615436 -0.004563942 0.004879558 0.001732417 0.000980735 0.003173409 -0.003389138 0.002937113 -0.003235114 -0.002179978 0.007805297 0.004002491 0.000357918 0.004214014 -0.004235244 0.002531821 -0.002003764 0.001956706 0.002011179 -0.000785570 0.002555039 0.004051871 -0.001035531 -0.001918302 -0.004742961 0.001572522 0.003717937 -0.002832679 0.001254666 -0.003384538 -0.001231839 -0.003621457 0.005170579 0.000487180 0.001553541 0.003051669 -0.003281022 0.002704078 0.000842596 -0.004281174 -0.002858410 0.000850459 0.000505716 0.001509763 -0.000196243 0.001017264 0.000839884 0.002123204 0.001327810 0.000203681 -0.000251778 -0.001965542 -0.000549573 -0.000519061 0.002350524 -0.000802921 -0.000097543 0.000870123 0.000508541 -0.000422190 0.001084494 0.000228169 0.000115914 0.001134641 -0.000401385 -0.000945205 -0.000720917 -0.000033874 0.001179936 -0.000845444 0.000382976 -0.000961454 -0.000353120 -0.001127673 0.001472573 0.000281952 0.000419087 0.000858854 -0.001023877 0.000796120 0.000210133 -0.001301126 -0.000775092 0.015743305 0.003983083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1276.59689164672 -1276.59707488047 -0.000183233759 -1276.59707562472 -0.000000744250 -1276.59707697233 -0.000001347607 -1276.59707701963 -0.000000047295 -1276.59707704136 -0.000000021736 -1276.59707704294 -0.000000001573 -1276.59707704300 -0.000000000067 -1276.59707704302 -0.000000000015 -1276.59707704305 -0.000000000035 -1276.59707704 10 1.272320438464e+03 -6.396395069553e+03 2.145997537588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905501 LenY= 1414574301 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) PT136449.100S 2024-09-12T10:23:23.000 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 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.191858 -0.069989 -0.426576 0.336710 0.164208 -0.973411 0.129523 -0.219050 1.701266 -1.635717 -0.205539 0.364240 0.304547 0.119267 -0.152495 -0.238183 -0.478463 -0.356223 0.003327 -0.597854 -0.053276 0.228316 0.230053 0.186687 0.182542 0.183408 0.169308 0.157377 0.168345 0.162209 0.162849 0.162903 0.161222 0.159366 0.160959 -0.00000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18510 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97452 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44081 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35728 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27216 -0.26833 -0.25490 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07283 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10320 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19270 0.19344 0.19837 0.20054 0.20206 0.20479 0.21083 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23752 0.24032 0.24187 0.24473 0.24953 0.25145 0.25432 0.25594 0.26005 0.26425 0.26961 0.27357 0.27921 0.28127 0.28870 0.28937 0.29504 0.29826 0.30228 0.30403 0.31067 0.31369 0.31731 0.31973 0.32440 0.32831 0.33221 0.33432 0.33634 0.34044 0.34479 0.35044 0.35593 0.35750 0.36655 0.36948 0.37141 0.37754 0.38408 0.38747 0.39329 0.39806 0.41144 0.41404 0.42095 0.43212 0.44127 0.44709 0.46595 0.47139 0.48018 0.48810 0.49969 0.50762 0.51433 0.51991 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55382 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61475 0.62266 0.63039 0.63802 0.64293 0.65162 0.66522 0.67512 0.67899 0.68205 0.68774 0.69452 0.69689 0.70011 0.70395 0.71138 0.71649 0.72314 0.72798 0.73199 0.73979 0.74432 0.74800 0.75661 0.76199 0.76623 0.77233 0.77751 0.78882 0.79743 0.81060 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84741 0.84978 0.85398 0.85991 0.87256 0.88054 0.88661 0.89964 0.90984 0.91551 0.91861 0.93186 0.94112 0.95039 0.95747 0.96173 0.96731 0.98921 1.00038 1.00263 1.01183 1.01431 1.02066 1.03155 1.03324 1.03858 1.03980 1.05599 1.06459 1.06855 1.07392 1.09039 1.09795 1.10881 1.12116 1.13720 1.14124 1.15226 1.16155 1.17030 1.19214 1.21034 1.22480 1.23814 1.25427 1.26144 1.27700 1.28991 1.29410 1.30077 1.31147 1.33367 1.33786 1.35533 1.39293 1.39930 1.41080 1.43746 1.44726 1.45648 1.48229 1.48452 1.49475 1.49938 1.50782 1.51170 1.51773 1.52639 1.54107 1.56338 1.56801 1.57062 1.57335 1.57559 1.57992 1.59033 1.60306 1.61265 1.62796 1.63390 1.64753 1.65203 1.65635 1.66125 1.66802 1.67660 1.68577 1.69457 1.70244 1.72618 1.73594 1.74195 1.74733 1.75339 1.75785 1.77112 1.77551 1.77985 1.80374 1.82558 1.83419 1.84518 1.87263 1.87675 1.88500 1.88779 1.89041 1.90083 1.90327 1.91198 1.91745 1.91899 1.92725 1.93644 1.94275 1.96013 1.96443 1.97263 1.98389 1.99445 2.00098 2.00736 2.01907 2.03171 2.03772 2.04346 2.04967 2.07181 2.08112 2.08579 2.09299 2.11371 2.11846 2.13652 2.16178 2.18616 2.20736 2.21534 2.22976 2.27228 2.28352 2.30294 2.32243 2.32389 2.35596 2.37853 2.39998 2.40265 2.41213 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53626 2.55280 2.55708 2.59247 2.60061 2.60835 2.61877 2.64539 2.65198 2.66602 2.66745 2.68002 2.69807 2.69944 2.70565 2.72445 2.72796 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84810 2.86099 2.86421 2.88284 2.89662 2.89783 2.90224 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98600 2.99301 3.02956 3.03519 3.04693 3.07050 3.07832 3.10888 3.13743 3.15076 3.17990 3.18888 3.21144 3.28733 3.33012 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46890 3.49562 3.50130 3.52971 3.55002 3.58216 3.59519 3.64251 3.65474 3.75954 3.78666 3.81403 3.84870 3.88873 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05950 4.06956 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85103 23.91391 23.91906 23.94489 23.95312 23.96189 23.96557 24.03552 24.07304 24.09006 24.09143 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202886 -0.073356 -0.416063 0.431566 0.146225 -1.188685 0.047424 -0.212271 1.647974 -1.431694 -0.211935 0.643466 0.122992 0.273023 -0.428088 -0.381220 -0.411355 -0.331284 -0.016739 -0.413554 -0.101997 0.240207 0.229126 0.188070 0.186439 0.185918 0.169738 0.161563 0.169661 0.157728 0.165429 0.165302 0.163297 0.162235 0.163745 -0.00000 1.79122620e+00 1.45424517e+00 -7.50146644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5528 3.6963 -1.9067 6.1666 -96.6785 -126.5216 -131.3588 -3.8018 -3.0514 8.3403 21.5078 -8.3353 -13.1725 -3.8018 -3.0514 8.3403 -18.9542 31.4261 10.3761 16.3872 -2.3265 -26.2353 39.7982 6.8452 -9.2189 -13.6116 -7389.6276 -1613.3056 -975.8355 -89.5228 -193.0980 -22.0425 42.7372 45.6292 13.3970 -1507.3512 -1510.5613 -472.0966 3.0131 -62.8560 24.1391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1276.597077 6.204E-9 3.118E-6 7.6339467,-2.4364902,-5.1974564,11.5646262,7.9496721,-2.0101842 C01[X(C16H14N2O2S1)] -0.4535401 -2.3342403 -0.4813147 -0.000001664 0.000006317 0.000004029 0.000000485 0.000004773 0.000004828 -0.000000343 -0.000004156 0.000005652 -0.000001486 -0.000002276 0.000003035 -0.000000906 0.000001214 0.000000667 -0.000000015 -0.000000916 0.000001097 0.000002336 0.000002332 0.000004119 -0.000005183 -0.000001050 0.000003483 -0.000001600 0.000002442 -0.000003626 0.000000144 -0.000000531 -0.000000298 0.000004494 -0.000004445 0.000003013 0.000000726 -0.000000730 -0.000001516 -0.000000104 -0.000001428 0.000003410 -0.000006009 -0.000002564 -0.000002348 -0.000000486 0.000000437 -0.000002522 0.000000426 0.000000267 -0.000005103 0.000000076 0.000000459 -0.000003174 -0.000002443 0.000002382 0.000001053 0.000000845 0.000000157 -0.000004546 0.000002710 -0.000000257 -0.000006370 -0.000001309 0.000000844 -0.000001807 -0.000001702 0.000001949 0.000001465 -0.000003160 0.000003010 0.000005075 0.000004567 -0.000004630 0.000004051 0.000004928 -0.000004275 0.000003065 0.000002944 -0.000004103 0.000006361 0.000002593 -0.000001716 -0.000002672 -0.000001419 0.000000596 0.000005533 -0.000001763 0.000002211 -0.000001475 0.000002444 -0.000001020 -0.000005539 0.000000828 0.000000666 -0.000005318 -0.000003345 0.000002337 0.000002772 0.000001123 0.000000366 -0.000005842 0.000003181 -0.000001240 -0.000007996 -0.000001915 0.000002578 -0.000002553 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7529,2.878,-.9821;-.4304,1.434,-1.3462;-1.7577,1.3679,1.0153;-2.2559,-.8389,.8544;1.2464,.4893,-.0159;-2.3767,-2.0303,.0592;-1.7832,.3267,.358;-1.2748,.2983,-1.0884;2.98,2.1066,.0244;2.5139,.8393,.4415;-2.7467,-.8637,2.239;-1.4957,-3.0918,.2737;-3.3811,-2.1293,-.9036;.7568,1.4326,-.7418;4.2295,2.5902,.4021;3.3236,.0463,1.2588;-1.6173,-4.2526,-.4865;-3.4929,-3.2905,-1.6681;5.023,1.7846,1.2168;4.5729,.5262,1.6399;-2.613,-4.3521,-1.4601;-.739,-.6224,-1.3174;-2.1117,.41,-1.7769;-2.0136,-.4069,2.9051;-2.9049,-1.9002,2.5312;-3.6911,-.3184,2.3245;-.7196,-2.9965,1.0247;-4.0653,-1.3009,-1.0491;4.5761,3.5636,.0755;2.9693,-.9253,1.5834;-.9305,-5.0758,-.3241;-4.2708,-3.3661,-2.4197;5.9997,2.1394,1.5257;5.2075,-.0824,2.2744;-2.7028,-5.2553,-2.0534; Gaussian 16 GINC-DEPAZ23 ALCAMI Optimization mefenacet CONF22 octanol EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7529,2.878,-.9821;-.4304,1.434,-1.3462;-1.7577,1.3679,1.0153;-2.2559,-.8389,.8544;1.2464,.4893,-.0159;-2.3767,-2.0303,.0592;-1.7832,.3267,.358;-1.2748,.2983,-1.0884;2.98,2.1066,.0244;2.5139,.8393,.4415;-2.7467,-.8637,2.239;-1.4957,-3.0918,.2737;-3.3811,-2.1293,-.9036;.7568,1.4326,-.7418;4.2295,2.5902,.4021;3.3236,.0463,1.2588;-1.6173,-4.2526,-.4865;-3.4929,-3.2905,-1.6681;5.023,1.7846,1.2168;4.5729,.5262,1.6399;-2.613,-4.3521,-1.4601;-.739,-.6224,-1.3174;-2.1117,.41,-1.7769;-2.0136,-.4069,2.9051;-2.9049,-1.9002,2.5312;-3.6911,-.3184,2.3245;-.7196,-2.9965,1.0247;-4.0653,-1.3009,-1.0491;4.5761,3.5636,.0755;2.9693,-.9253,1.5834;-.9305,-5.0758,-.3241;-4.2708,-3.3661,-2.4197;5.9997,2.1394,1.5257;5.2075,-.0824,2.2744;-2.7028,-5.2553,-2.0534; Optimization mefenacet CONF22 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 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4385 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3961 1.3948 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0908 1.0884 1.0938 1.3929 1.0841 1.3948 1.0842 1.3937 1.0836 1.3915 1.0839 1.3962 1.0843 1.3944 1.0843 1.4018 1.0841 1.0842 1.0843 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 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5328 116.1674 122.7334 118.6394 118.5053 110.326 119.4792 120.0821 120.4309 122.6861 120.8149 116.4987 110.4302 109.9252 104.8761 112.1483 109.8473 109.3577 109.3306 128.8296 121.8397 115.3896 125.2451 119.3652 110.1126 108.5124 110.7127 109.4248 108.8928 109.1655 119.6505 119.4322 120.9149 119.6816 119.527 120.7914 116.0193 117.4206 126.5585 117.9547 121.162 120.8833 118.9996 119.6312 121.3692 120.1512 119.7157 120.1314 120.0992 119.704 120.1957 120.8344 119.3617 119.8038 121.0063 119.4841 119.5096 119.9814 120.0008 120.0178 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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.1059 -179.9796 -179.5785 0.0002 70.095 -54.1655 -171.6228 -176.3878 4.0778 107.9068 -73.1044 -76.1701 102.8187 175.3457 -4.4403 -0.5826 179.6314 134.3979 14.6549 -105.1299 -49.5044 -169.2474 70.9678 -0.196 179.6944 0.1079 179.6365 179.4169 -1.1501 0.4317 179.8647 -179.8311 0.2346 -0.852 179.2137 18.6084 141.5827 -96.5877 -161.6013 -38.627 83.2026 0.1946 -179.7027 -179.9212 0.1815 179.7186 -0.1653 -0.1411 179.975 179.9973 -0.0502 -0.1163 179.8362 0.1675 179.699 -179.2569 0.2746 0.6742 -179.7274 -179.3923 0.206 0.0402 -179.9159 179.9245 -0.0316 0.0193 179.969 -179.9323 0.0173 -0.3424 179.7363 -179.872 0.2068 -0.0807 179.8406 -179.6771 0.2442 0.0196 -179.93 179.9756 0.0259 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|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. 0.00049 0.00216 0.00344 0.00557 0.00701 0.01439 0.01679 0.01710 0.01736 0.01744 0.01858 0.01866 0.02064 0.02233 0.02295 0.02349 0.02386 0.02511 0.02618 0.02681 0.02720 0.02848 0.02890 0.02924 0.02989 0.03348 0.04090 0.04564 0.05619 0.05993 0.06039 0.06984 0.09850 0.10723 0.10737 0.11151 0.11179 0.11455 0.12094 0.12153 0.12171 0.12400 0.12748 0.13862 0.15214 0.16886 0.17393 0.17780 0.18229 0.18323 0.18566 0.18954 0.19123 0.19223 0.19411 0.20786 0.21231 0.21577 0.22313 0.23353 0.24571 0.25080 0.26148 0.28580 0.29548 0.30383 0.32363 0.33059 0.33867 0.34281 0.34618 0.34971 0.35301 0.35439 0.35487 0.35573 0.35735 0.35782 0.35806 0.35865 0.35874 0.36213 0.36564 0.36898 0.38757 0.39726 0.40937 0.42132 0.42724 0.43277 0.46175 0.46188 0.46319 0.47708 0.49383 0.49992 0.50594 0.61085 0.75329 Angle between quadratic step and forces= 74.29 degrees. 1 2 0.00010016 0.00000000 0.00000000 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.33466 3.34821 2.71831 2.51735 2.32733 2.71632 2.55542 2.77657 2.63085 2.43226 2.63820 2.63585 2.89763 2.05913 2.05888 2.67060 2.63069 2.64050 2.06139 2.05686 2.06707 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04906 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52774 2.02750 2.14210 2.07065 2.06831 1.92555 2.08531 2.09583 2.10192 2.14128 2.10862 2.03329 1.92737 1.91856 1.83043 1.95736 1.91720 1.90865 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.92183 1.89390 1.93230 1.90982 1.90054 1.90530 2.08829 2.08448 2.11036 2.08884 2.08614 2.10821 2.02492 2.04938 2.20886 2.05870 2.11468 2.10981 2.07693 2.08796 2.11829 2.09703 2.08943 2.09669 2.09613 2.08923 2.09781 2.10896 2.08326 2.09097 2.11196 2.08539 2.08584 2.09407 2.09441 2.09471 -0.00185 -3.14124 -3.13424 0.00000 1.22339 -0.94537 -2.99538 -3.07855 0.07117 1.88333 -1.27591 -1.32942 1.79452 3.06036 -0.07750 -0.01017 3.13516 2.34569 0.25578 -1.83486 -0.86402 -2.95392 1.23862 -0.00342 3.13626 0.00188 3.13525 3.13142 -0.02007 0.00753 3.13923 -3.13864 0.00409 -0.01487 3.12787 0.32478 2.47108 -1.68577 -2.82048 -0.67417 1.45216 0.00340 -3.13640 -3.14022 0.00317 3.13668 -0.00289 -0.00246 3.14116 3.14155 -0.00088 -0.00203 3.13873 0.00292 3.13634 -3.12862 0.00479 0.01177 -3.13683 -3.13099 0.00360 0.00070 -3.14012 3.14028 -0.00055 0.00034 3.14105 -3.14041 0.00030 -0.00598 3.13699 -3.13936 0.00361 -0.00141 3.13881 -3.13596 0.00426 0.00034 -3.14037 3.14117 0.00045 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00011 0.00010 0.00020 0.00019 0.00003 0.00003 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00011 0.00010 0.00020 0.00019 0.00003 0.00003 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 3.33466 3.34823 2.71832 2.51734 2.32733 2.71631 2.55543 2.77657 2.63085 2.43226 2.63820 2.63585 2.89762 2.05913 2.05888 2.67060 2.63069 2.64049 2.06139 2.05685 2.06707 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04905 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14212 2.07066 2.06829 1.92556 2.08531 2.09583 2.10191 2.14126 2.10862 2.03330 1.92736 1.91855 1.83042 1.95736 1.91720 1.90867 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.92183 1.89391 1.93230 1.90982 1.90053 1.90530 2.08830 2.08449 2.11036 2.08884 2.08613 2.10821 2.02492 2.04937 2.20887 2.05870 2.11467 2.10981 2.07694 2.08796 2.11829 2.09704 2.08943 2.09669 2.09612 2.08923 2.09781 2.10896 2.08325 2.09097 2.11196 2.08539 2.08584 2.09407 2.09441 2.09471 -0.00188 -3.14126 -3.13422 0.00004 1.22340 -0.94534 -2.99537 -3.07854 0.07115 1.88343 -1.27582 -1.32922 1.79472 3.06039 -0.07747 -0.01023 3.13510 2.34562 0.25571 -1.83494 -0.86399 -2.95390 1.23864 -0.00342 3.13627 0.00185 3.13525 3.13140 -0.02008 0.00753 3.13923 -3.13864 0.00410 -0.01487 3.12787 0.32480 2.47109 -1.68574 -2.82046 -0.67416 1.45219 0.00342 -3.13639 -3.14020 0.00317 3.13666 -0.00290 -0.00247 3.14116 3.14153 -0.00089 -0.00203 3.13874 0.00293 3.13634 -3.12862 0.00479 0.01178 -3.13684 -3.13098 0.00359 0.00070 -3.14012 3.14027 -0.00055 0.00034 3.14105 -3.14041 0.00030 -0.00598 3.13699 -3.13936 0.00361 -0.00142 3.13880 -3.13595 0.00426 0.00034 -3.14037 3.14116 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000414 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.888784e-10 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4385 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3961 1.3948 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0908 1.0884 1.0938 1.3929 1.0841 1.3948 1.0842 1.3937 1.0836 1.3915 1.0839 1.3962 1.0843 1.3944 1.0843 1.4018 1.0841 1.0842 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5328 116.1674 122.7334 118.6394 118.5053 110.326 119.4792 120.0821 120.4309 122.6861 120.8149 116.4987 110.4302 109.9252 104.8761 112.1483 109.8473 109.3577 109.3306 128.8296 121.8397 115.3896 125.2451 119.3652 110.1126 108.5124 110.7127 109.4248 108.8928 109.1655 119.6505 119.4322 120.9149 119.6816 119.527 120.7914 116.0193 117.4206 126.5585 117.9547 121.162 120.8833 118.9996 119.6312 121.3692 120.1512 119.7157 120.1314 120.0992 119.704 120.1957 120.8344 119.3617 119.8038 121.0063 119.4841 119.5096 119.9814 120.0008 120.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 -0.1059 -179.9796 -179.5785 0.0002 70.095 -54.1655 -171.6228 -176.3878 4.0778 107.9068 -73.1044 -76.1701 102.8187 175.3457 -4.4403 -0.5826 179.6314 134.3979 14.6549 -105.1299 -49.5044 -169.2474 70.9678 -0.196 179.6944 0.1079 179.6365 179.4169 -1.1501 0.4317 179.8647 -179.8311 0.2346 -0.852 179.2137 18.6084 141.5827 -96.5877 -161.6013 -38.627 83.2026 0.1946 -179.7027 -179.9212 0.1815 179.7186 -0.1653 -0.1411 179.975 179.9973 -0.0502 -0.1163 179.8362 0.1675 179.699 -179.2569 0.2746 0.6742 -179.7274 -179.3923 0.206 0.0402 -179.9159 179.9245 -0.0316 0.0193 179.969 -179.9323 0.0173 -0.3424 179.7363 -179.872 0.2068 -0.0807 179.8406 -179.6771 0.2442 0.0196 -179.93 179.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1701.5133726178 35 35 35 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 -0.0330208848 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.642834 0.000000 4.312119 2.709771 0.000000 5.767025 3.652533 2.268076 0.000000 2.626075 2.339599 3.295441 3.845424 0.000000 6.498394 4.214748 3.583953 1.437413 4.413674 0.000000 4.561666 2.441358 1.231570 1.352271 3.056899 2.448859 0.000000 3.979068 1.438465 2.408883 2.455635 2.746436 2.820168 1.533359 0.000000 1.764628 3.736496 4.896222 6.064546 2.371192 6.768196 5.095764 4.755083 0.000000 2.600402 3.495421 4.342243 5.073192 1.392185 5.683147 4.328340 4.121503 1.413220 0.000000 6.680018 4.847527 2.730494 1.469297 4.781233 2.499904 2.425678 3.819490 6.820701 5.814232 0.000000 6.911478 4.923516 4.528474 2.447495 4.519572 1.396074 3.431594 3.660123 6.864114 5.617620 3.223660 0.000000 7.171965 4.647501 4.306722 2.453904 5.390588 1.394834 3.190113 3.219302 7.698483 6.735884 3.446790 2.422227 0.000000 1.771794 1.332125 3.068276 4.096796 1.287096 4.738321 2.980595 2.352408 2.446219 2.199921 5.141306 5.155056 5.462143 0.000000 2.851735 5.109603 6.141425 7.350107 3.672576 8.069005 6.424817 6.145852 1.392102 2.451706 7.998263 8.067181 9.049864 3.835188 0.000000 3.937904 4.775326 5.255971 5.663704 2.477046 6.184238 5.193210 5.168901 2.426166 1.397291 6.215929 5.834680 7.373068 3.537349 2.833032 0.000000 7.902481 5.872350 5.819329 3.722696 5.559420 2.411044 4.659462 4.603261 7.863484 6.622272 4.493163 1.392884 2.791651 6.166238 9.044263 6.777834 0.000000 8.126510 5.639460 5.649117 3.728740 6.283129 2.412002 4.484711 4.258633 8.596011 7.588614 4.659625 2.792685 1.394792 6.420721 9.924968 8.134269 2.416561 0.000000 4.089542 6.035831 6.796489 7.745720 4.178537 8.405291 7.013375 6.869113 2.387354 2.791148 8.272073 8.195206 9.510169 4.707542 1.393728 2.431306 9.134656 10.324745 0.000000 4.512059 5.896949 6.416824 7.008078 3.716034 7.571770 6.487197 6.456857 2.764955 2.402925 7.474512 7.196118 8.762849 4.588841 2.431151 1.391528 8.104129 9.516734 1.401842 0.000000 8.459622 6.185138 6.291116 4.222213 6.357692 2.784840 5.087823 4.853430 8.671817 7.540029 5.086355 2.417273 2.416758 6.733105 9.923956 7.872920 1.396219 1.394447 10.155514 9.222063 0.000000 4.309880 2.079625 3.231246 2.657938 2.621361 2.561106 2.190509 1.089645 4.804000 3.976334 4.091186 3.033451 3.069638 2.606087 6.161472 4.856807 3.826197 3.850444 6.739163 6.187196 4.176503 0.000000 4.653831 2.015174 2.973145 2.916224 3.792663 3.065326 2.161624 1.089513 5.661119 5.147952 4.260687 4.104455 2.970153 3.216403 7.050716 6.236198 4.863010 3.951352 7.858492 7.508164 4.798884 1.778028 0.000000 6.331443 4.895807 2.605117 2.109749 4.467971 3.296477 2.660704 4.122038 6.288973 5.302852 1.090840 3.794920 4.398123 4.935463 7.363704 5.603657 5.142915 5.605237 7.560839 6.771519 5.914411 4.416021 4.753806 0.000000 7.541164 5.680990 3.780767 2.087843 5.424946 2.531115 3.307594 4.537805 7.547799 6.421402 1.088441 2.915789 3.475191 5.935293 8.694638 6.648435 4.037033 4.462368 8.840619 7.911980 4.693362 4.597343 4.952342 1.778866 0.000000 7.126569 5.213180 2.880223 2.119478 5.523475 3.128855 2.814896 4.226914 7.461517 6.586955 1.093844 4.088670 3.714313 5.679100 8.654051 7.104563 5.261171 4.981338 9.032475 8.335269 5.635310 4.698021 4.454991 1.777398 1.778463 0.000000 6.682107 5.033257 4.486165 2.654078 4.135042 2.147499 3.552414 3.953334 6.381911 5.050628 3.183210 1.084108 3.399080 4.991717 7.489549 5.065703 2.160329 3.876682 7.474860 6.387414 3.405430 3.334962 4.625022 3.452075 2.871726 4.206141 0.000000 7.163761 4.558560 4.087739 2.666629 5.699687 2.147467 3.136432 3.216540 7.899317 7.077274 3.569588 3.399980 1.084189 5.551475 9.276376 7.857313 3.875746 2.160824 9.861648 9.229755 3.404083 3.405409 2.696920 4.543724 3.811084 3.533688 4.285929 0.000000 3.091802 5.623324 6.769175 8.164867 4.532881 8.923758 7.141300 6.800718 2.161781 3.436383 8.826429 9.011095 9.832849 4.449358 1.083601 3.916632 9.988333 10.729807 2.160337 3.416598 10.802835 6.907490 7.622597 8.197269 9.583768 9.406126 8.484149 9.980116 0.000000 4.746198 5.070123 5.284466 5.276454 2.743532 5.667789 5.065102 5.162107 3.409189 2.150591 5.753813 5.132722 6.925463 3.982649 3.916956 1.083948 6.032575 7.610963 3.419871 2.163708 7.222797 4.717792 6.236258 5.181158 6.029459 6.728916 4.267339 7.520412 5.000555 0.000000 8.420011 6.608440 6.633194 4.593068 5.983612 3.393187 5.511763 5.439058 8.185309 6.887504 5.254547 2.147833 3.875962 6.736494 9.269353 6.843914 1.084313 3.399922 9.213210 8.094885 2.155252 4.566791 5.796483 5.779282 4.704808 6.104825 2.487382 4.960046 10.252878 6.006136 0.000000 8.794382 6.240367 6.366011 4.600694 7.147156 3.393684 5.247944 4.916990 9.407321 8.479592 5.503546 3.876982 2.149412 7.149788 10.756211 9.102262 3.400617 1.084301 11.230707 10.480560 2.154327 4.606163 4.397022 6.496661 5.340972 5.668544 4.960964 2.487119 11.511536 8.625623 4.297896 0.000000 4.986978 7.077515 7.812358 8.802004 5.262435 9.471043 8.076064 7.946108 3.372492 3.875149 9.275088 9.225661 10.588771 5.755829 2.144610 3.407861 10.145159 11.392711 1.084074 2.156630 11.190800 7.817956 8.927083 8.520477 9.829574 10.029492 8.472160 10.943926 2.481519 4.310311 10.173878 12.302835 0.000000 5.594896 6.869749 7.225116 7.634813 4.611121 8.137659 7.260151 7.312500 3.849116 3.385948 7.992573 7.615226 9.383669 5.585850 3.406589 2.144078 8.461127 10.076345 2.153617 1.084235 9.661175 6.968009 8.380096 7.255798 8.317499 8.901869 6.721953 9.925486 4.304260 2.489486 8.328349 11.074999 2.474724 0.000000 9.335539 7.100035 7.360525 5.306559 7.262782 3.869185 6.149783 5.814921 9.529356 8.401328 6.141154 3.399081 3.399159 7.643108 10.753569 8.683093 2.153895 2.152482 10.951840 10.000147 1.084348 5.085460 5.702732 6.969238 5.684750 6.672055 4.302325 4.301403 11.631362 8.009278 2.482717 2.482271 11.967669 10.395308 0.000000 C16H14N2O2S 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9676,-1.7026,-.8552;-.3297,-1.8571,-.903;.5262,-1.8468,1.668;2.2446,-.4249,1.2563;-1.2523,.1828,-.2235;3.1274,.2191,.3224;1.2297,-1.2295,.8675;.9898,-1.3471,-.6424;-3.5988,-.1372,-.3405;-2.5209,.7281,-.0466;2.5082,-.2735,2.6938;3.0267,1.5968,.1199;4.0898,-.5265,-.3582;-1.3419,-1.0362,-.627;-4.9238,.2701,-.2117;-2.7857,2.029,.3894;3.8884,2.2265,-.7751;4.9444,.1076,-1.2599;-5.1678,1.5714,.2237;-4.1086,2.4402,.5209;4.8453,1.4828,-1.4684;1.1284,-.396,-1.1557;1.6653,-2.0888,-1.0676;1.5825,-.0429,3.2227;3.2164,.5415,2.8314;2.9332,-1.1924,3.1081;2.2713,2.1602,.6558;4.1634,-1.5935,-.1802;-5.742,-.4025,-.4405;-1.9622,2.6955,.6186;3.8079,3.2956,-.9369;5.6897,-.4725,-1.7926;-6.1911,1.9121,.3334;-4.3231,3.4478,.8591;5.5121,1.9748,-2.1678; 0.5598919 0.1502067 0.1388475 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707704313 -1276.59707704297 0.000000000158 -1276.59707704 2 1.272320438795e+03 -6.396395064327e+03 2.145997532032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905501 LenY= 1414574301 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10837 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 3.04D+02 7.40D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 6.02D+01 9.86D-01. 105 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 7.73D-01 1.01D-01. 105 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 3.10D-03 5.00D-03. 105 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 6.55D-06 1.78D-04. 101 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.33D-08 6.63D-06. 46 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 2.30D-11 3.41D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 3.28D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.28D-15 Solved reduced A of dimension 675 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.896 -11.578 334.861 -37.399 18.567 230.621 389.765 -8.265 403.298 -42.781 28.382 261.998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59271.700S 2024-09-12T12:27:34.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18510 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97452 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44081 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35728 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27216 -0.26833 -0.25490 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07283 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10320 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19270 0.19344 0.19837 0.20054 0.20206 0.20479 0.21083 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23752 0.24032 0.24187 0.24473 0.24953 0.25145 0.25432 0.25594 0.26005 0.26425 0.26961 0.27357 0.27921 0.28127 0.28870 0.28937 0.29504 0.29826 0.30228 0.30403 0.31067 0.31369 0.31731 0.31973 0.32440 0.32831 0.33221 0.33432 0.33634 0.34044 0.34479 0.35044 0.35593 0.35750 0.36655 0.36948 0.37141 0.37754 0.38408 0.38747 0.39329 0.39806 0.41144 0.41404 0.42095 0.43212 0.44127 0.44709 0.46595 0.47139 0.48018 0.48810 0.49969 0.50762 0.51433 0.51991 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55382 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61475 0.62266 0.63039 0.63802 0.64293 0.65162 0.66522 0.67512 0.67899 0.68205 0.68774 0.69452 0.69689 0.70011 0.70395 0.71138 0.71649 0.72314 0.72798 0.73199 0.73979 0.74432 0.74800 0.75661 0.76199 0.76623 0.77233 0.77751 0.78882 0.79743 0.81060 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84741 0.84978 0.85398 0.85991 0.87256 0.88054 0.88661 0.89964 0.90984 0.91551 0.91861 0.93186 0.94112 0.95039 0.95747 0.96173 0.96731 0.98921 1.00038 1.00263 1.01183 1.01431 1.02066 1.03155 1.03324 1.03858 1.03980 1.05599 1.06459 1.06855 1.07392 1.09039 1.09795 1.10881 1.12116 1.13720 1.14124 1.15226 1.16155 1.17030 1.19214 1.21034 1.22480 1.23814 1.25427 1.26144 1.27700 1.28991 1.29410 1.30077 1.31147 1.33367 1.33786 1.35533 1.39293 1.39930 1.41080 1.43746 1.44726 1.45648 1.48229 1.48452 1.49475 1.49938 1.50782 1.51170 1.51773 1.52639 1.54107 1.56338 1.56801 1.57062 1.57335 1.57559 1.57992 1.59033 1.60306 1.61265 1.62796 1.63390 1.64753 1.65203 1.65635 1.66125 1.66802 1.67660 1.68577 1.69457 1.70244 1.72618 1.73594 1.74195 1.74733 1.75339 1.75785 1.77112 1.77551 1.77985 1.80374 1.82558 1.83419 1.84518 1.87263 1.87675 1.88500 1.88779 1.89041 1.90083 1.90327 1.91198 1.91745 1.91899 1.92725 1.93644 1.94275 1.96013 1.96443 1.97263 1.98389 1.99445 2.00098 2.00736 2.01907 2.03171 2.03772 2.04346 2.04967 2.07181 2.08112 2.08579 2.09299 2.11371 2.11846 2.13652 2.16178 2.18616 2.20736 2.21534 2.22976 2.27228 2.28352 2.30294 2.32243 2.32389 2.35596 2.37853 2.39998 2.40265 2.41213 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53626 2.55280 2.55708 2.59247 2.60061 2.60835 2.61877 2.64539 2.65198 2.66602 2.66745 2.68002 2.69807 2.69944 2.70565 2.72445 2.72796 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84810 2.86099 2.86421 2.88284 2.89662 2.89783 2.90224 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98600 2.99301 3.02956 3.03519 3.04693 3.07050 3.07832 3.10888 3.13743 3.15076 3.17990 3.18888 3.21144 3.28733 3.33012 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46890 3.49562 3.50130 3.52971 3.55002 3.58216 3.59519 3.64251 3.65474 3.75954 3.78666 3.81403 3.84870 3.88873 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05950 4.06956 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85103 23.91391 23.91906 23.94489 23.95312 23.96189 23.96557 24.03552 24.07304 24.09006 24.09143 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202886 -0.073356 -0.416063 0.431566 0.146225 -1.188685 0.047424 -0.212271 1.647974 -1.431694 -0.211935 0.643466 0.122992 0.273023 -0.428088 -0.381220 -0.411355 -0.331284 -0.016739 -0.413554 -0.101997 0.240207 0.229126 0.188070 0.186439 0.185918 0.169738 0.161563 0.169661 0.157728 0.165429 0.165302 0.163297 0.162235 0.163745 -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 18 19 20 21 S O O N N C C C C C C C C C C C C C C C C -0.202886 -0.073356 -0.416063 0.431566 0.146225 -1.188685 0.047424 0.257062 1.647974 -1.431694 0.348492 0.813204 0.284555 0.273023 -0.258427 -0.223492 -0.245926 -0.165982 0.146558 -0.251319 0.061748 -0.00000 1.79122621e+00 1.45424512e+00 -7.50146722e-01 3.56896316e+02 -1.15783446e+01 3.34860769e+02 -3.73992933e+01 1.85669694e+01 2.30620971e+02 -5.5231 -4.7354 0.0016 0.0017 0.0018 7.0150 17.5269 28.4519 31.2589 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6099 28.4101 31.1184 39.1121 71.3285 81.7529 110.2835 129.0153 147.2718 182.7620 190.8423 232.3255 267.7185 324.8962 343.5484 357.9573 390.3267 402.7624 420.3281 432.6001 433.4801 480.3724 502.9028 516.1389 556.0149 573.9644 593.8942 622.9731 632.0740 649.2162 680.1302 708.0581 710.1998 724.7146 755.0790 762.0932 785.8644 796.7855 855.0160 862.9827 905.6987 934.4256 942.7271 953.7425 993.3120 995.6920 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-0.000005539 0.000000829 0.000000665 -0.000005318 -0.000003343 0.000002337 0.000002774 0.000001121 0.000000366 -0.000005843 0.000003179 -0.000001240 -0.000007997 -0.000001915 0.000002579 -0.000002552 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7529,2.878,-.9821;-.4304,1.434,-1.3462;-1.7577,1.3679,1.0153;-2.2559,-.8389,.8544;1.2464,.4893,-.0159;-2.3767,-2.0303,.0592;-1.7832,.3267,.358;-1.2748,.2983,-1.0884;2.98,2.1066,.0244;2.5139,.8393,.4415;-2.7467,-.8637,2.239;-1.4957,-3.0918,.2737;-3.3811,-2.1293,-.9036;.7568,1.4326,-.7418;4.2295,2.5902,.4021;3.3236,.0463,1.2588;-1.6173,-4.2526,-.4865;-3.4929,-3.2905,-1.6681;5.023,1.7846,1.2168;4.5729,.5262,1.6399;-2.613,-4.3521,-1.4601;-.739,-.6224,-1.3174;-2.1117,.41,-1.7769;-2.0136,-.4069,2.9051;-2.9049,-1.9002,2.5312;-3.6911,-.3184,2.3245;-.7196,-2.9965,1.0247;-4.0653,-1.3009,-1.0491;4.5761,3.5636,.0755;2.9693,-.9253,1.5834;-.9305,-5.0758,-.3241;-4.2708,-3.3661,-2.4197;5.9997,2.1394,1.5257;5.2075,-.0824,2.2744;-2.7028,-5.2553,-2.0534; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7529,2.878,-.9821;-.4304,1.434,-1.3462;-1.7577,1.3679,1.0153;-2.2559,-.8389,.8544;1.2464,.4893,-.0159;-2.3767,-2.0303,.0592;-1.7832,.3267,.358;-1.2748,.2983,-1.0884;2.98,2.1066,.0244;2.5139,.8393,.4415;-2.7467,-.8637,2.239;-1.4957,-3.0918,.2737;-3.3811,-2.1293,-.9036;.7568,1.4326,-.7418;4.2295,2.5902,.4021;3.3236,.0463,1.2588;-1.6173,-4.2526,-.4865;-3.4929,-3.2905,-1.6681;5.023,1.7846,1.2168;4.5729,.5262,1.6399;-2.613,-4.3521,-1.4601;-.739,-.6224,-1.3174;-2.1117,.41,-1.7769;-2.0136,-.4069,2.9051;-2.9049,-1.9002,2.5312;-3.6911,-.3184,2.3245;-.7196,-2.9965,1.0247;-4.0653,-1.3009,-1.0491;4.5761,3.5636,.0755;2.9693,-.9253,1.5834;-.9305,-5.0758,-.3241;-4.2708,-3.3661,-2.4197;5.9997,2.1394,1.5257;5.2075,-.0824,2.2744;-2.7028,-5.2553,-2.0534; 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 mefenacet CONF22 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 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 575 A 554 A 554 882 575 78 78 1701.5133726178 35 35 35 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 -0.0330208848 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642834 0.000000 4.312119 2.709771 0.000000 5.767025 3.652533 2.268076 0.000000 2.626075 2.339599 3.295441 3.845424 0.000000 6.498394 4.214748 3.583953 1.437413 4.413674 0.000000 4.561666 2.441358 1.231570 1.352271 3.056899 2.448859 0.000000 3.979068 1.438465 2.408883 2.455635 2.746436 2.820168 1.533359 0.000000 1.764628 3.736496 4.896222 6.064546 2.371192 6.768196 5.095764 4.755083 0.000000 2.600402 3.495421 4.342243 5.073192 1.392185 5.683147 4.328340 4.121503 1.413220 0.000000 6.680018 4.847527 2.730494 1.469297 4.781233 2.499904 2.425678 3.819490 6.820701 5.814232 0.000000 6.911478 4.923516 4.528474 2.447495 4.519572 1.396074 3.431594 3.660123 6.864114 5.617620 3.223660 0.000000 7.171965 4.647501 4.306722 2.453904 5.390588 1.394834 3.190113 3.219302 7.698483 6.735884 3.446790 2.422227 0.000000 1.771794 1.332125 3.068276 4.096796 1.287096 4.738321 2.980595 2.352408 2.446219 2.199921 5.141306 5.155056 5.462143 0.000000 2.851735 5.109603 6.141425 7.350107 3.672576 8.069005 6.424817 6.145852 1.392102 2.451706 7.998263 8.067181 9.049864 3.835188 0.000000 3.937904 4.775326 5.255971 5.663704 2.477046 6.184238 5.193210 5.168901 2.426166 1.397291 6.215929 5.834680 7.373068 3.537349 2.833032 0.000000 7.902481 5.872350 5.819329 3.722696 5.559420 2.411044 4.659462 4.603261 7.863484 6.622272 4.493163 1.392884 2.791651 6.166238 9.044263 6.777834 0.000000 8.126510 5.639460 5.649117 3.728740 6.283129 2.412002 4.484711 4.258633 8.596011 7.588614 4.659625 2.792685 1.394792 6.420721 9.924968 8.134269 2.416561 0.000000 4.089542 6.035831 6.796489 7.745720 4.178537 8.405291 7.013375 6.869113 2.387354 2.791148 8.272073 8.195206 9.510169 4.707542 1.393728 2.431306 9.134656 10.324745 0.000000 4.512059 5.896949 6.416824 7.008078 3.716034 7.571770 6.487197 6.456857 2.764955 2.402925 7.474512 7.196118 8.762849 4.588841 2.431151 1.391528 8.104129 9.516734 1.401842 0.000000 8.459622 6.185138 6.291116 4.222213 6.357692 2.784840 5.087823 4.853430 8.671817 7.540029 5.086355 2.417273 2.416758 6.733105 9.923956 7.872920 1.396219 1.394447 10.155514 9.222063 0.000000 4.309880 2.079625 3.231246 2.657938 2.621361 2.561106 2.190509 1.089645 4.804000 3.976334 4.091186 3.033451 3.069638 2.606087 6.161472 4.856807 3.826197 3.850444 6.739163 6.187196 4.176503 0.000000 4.653831 2.015174 2.973145 2.916224 3.792663 3.065326 2.161624 1.089513 5.661119 5.147952 4.260687 4.104455 2.970153 3.216403 7.050716 6.236198 4.863010 3.951352 7.858492 7.508164 4.798884 1.778028 0.000000 6.331443 4.895807 2.605117 2.109749 4.467971 3.296477 2.660704 4.122038 6.288973 5.302852 1.090840 3.794920 4.398123 4.935463 7.363704 5.603657 5.142915 5.605237 7.560839 6.771519 5.914411 4.416021 4.753806 0.000000 7.541164 5.680990 3.780767 2.087843 5.424946 2.531115 3.307594 4.537805 7.547799 6.421402 1.088441 2.915789 3.475191 5.935293 8.694638 6.648435 4.037033 4.462368 8.840619 7.911980 4.693362 4.597343 4.952342 1.778866 0.000000 7.126569 5.213180 2.880223 2.119478 5.523475 3.128855 2.814896 4.226914 7.461517 6.586955 1.093844 4.088670 3.714313 5.679100 8.654051 7.104563 5.261171 4.981338 9.032475 8.335269 5.635310 4.698021 4.454991 1.777398 1.778463 0.000000 6.682107 5.033257 4.486165 2.654078 4.135042 2.147499 3.552414 3.953334 6.381911 5.050628 3.183210 1.084108 3.399080 4.991717 7.489549 5.065703 2.160329 3.876682 7.474860 6.387414 3.405430 3.334962 4.625022 3.452075 2.871726 4.206141 0.000000 7.163761 4.558560 4.087739 2.666629 5.699687 2.147467 3.136432 3.216540 7.899317 7.077274 3.569588 3.399980 1.084189 5.551475 9.276376 7.857313 3.875746 2.160824 9.861648 9.229755 3.404083 3.405409 2.696920 4.543724 3.811084 3.533688 4.285929 0.000000 3.091802 5.623324 6.769175 8.164867 4.532881 8.923758 7.141300 6.800718 2.161781 3.436383 8.826429 9.011095 9.832849 4.449358 1.083601 3.916632 9.988333 10.729807 2.160337 3.416598 10.802835 6.907490 7.622597 8.197269 9.583768 9.406126 8.484149 9.980116 0.000000 4.746198 5.070123 5.284466 5.276454 2.743532 5.667789 5.065102 5.162107 3.409189 2.150591 5.753813 5.132722 6.925463 3.982649 3.916956 1.083948 6.032575 7.610963 3.419871 2.163708 7.222797 4.717792 6.236258 5.181158 6.029459 6.728916 4.267339 7.520412 5.000555 0.000000 8.420011 6.608440 6.633194 4.593068 5.983612 3.393187 5.511763 5.439058 8.185309 6.887504 5.254547 2.147833 3.875962 6.736494 9.269353 6.843914 1.084313 3.399922 9.213210 8.094885 2.155252 4.566791 5.796483 5.779282 4.704808 6.104825 2.487382 4.960046 10.252878 6.006136 0.000000 8.794382 6.240367 6.366011 4.600694 7.147156 3.393684 5.247944 4.916990 9.407321 8.479592 5.503546 3.876982 2.149412 7.149788 10.756211 9.102262 3.400617 1.084301 11.230707 10.480560 2.154327 4.606163 4.397022 6.496661 5.340972 5.668544 4.960964 2.487119 11.511536 8.625623 4.297896 0.000000 4.986978 7.077515 7.812358 8.802004 5.262435 9.471043 8.076064 7.946108 3.372492 3.875149 9.275088 9.225661 10.588771 5.755829 2.144610 3.407861 10.145159 11.392711 1.084074 2.156630 11.190800 7.817956 8.927083 8.520477 9.829574 10.029492 8.472160 10.943926 2.481519 4.310311 10.173878 12.302835 0.000000 5.594896 6.869749 7.225116 7.634813 4.611121 8.137659 7.260151 7.312500 3.849116 3.385948 7.992573 7.615226 9.383669 5.585850 3.406589 2.144078 8.461127 10.076345 2.153617 1.084235 9.661175 6.968009 8.380096 7.255798 8.317499 8.901869 6.721953 9.925486 4.304260 2.489486 8.328349 11.074999 2.474724 0.000000 9.335539 7.100035 7.360525 5.306559 7.262782 3.869185 6.149783 5.814921 9.529356 8.401328 6.141154 3.399081 3.399159 7.643108 10.753569 8.683093 2.153895 2.152482 10.951840 10.000147 1.084348 5.085460 5.702732 6.969238 5.684750 6.672055 4.302325 4.301403 11.631362 8.009278 2.482717 2.482271 11.967669 10.395308 0.000000 C16H14N2O2S 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9676,-1.7026,-.8552;-.3297,-1.8571,-.903;.5262,-1.8468,1.668;2.2446,-.4249,1.2563;-1.2523,.1828,-.2235;3.1274,.2191,.3224;1.2297,-1.2295,.8675;.9898,-1.3471,-.6424;-3.5988,-.1372,-.3405;-2.5209,.7281,-.0466;2.5082,-.2735,2.6938;3.0267,1.5968,.1199;4.0898,-.5265,-.3582;-1.3419,-1.0362,-.627;-4.9238,.2701,-.2117;-2.7857,2.029,.3894;3.8884,2.2265,-.7751;4.9444,.1076,-1.2599;-5.1678,1.5714,.2237;-4.1086,2.4402,.5209;4.8453,1.4828,-1.4684;1.1284,-.396,-1.1557;1.6653,-2.0888,-1.0676;1.5825,-.0429,3.2227;3.2164,.5415,2.8314;2.9332,-1.1924,3.1081;2.2713,2.1602,.6558;4.1634,-1.5935,-.1802;-5.742,-.4025,-.4405;-1.9622,2.6955,.6186;3.8079,3.2956,-.9369;5.6897,-.4725,-1.7926;-6.1911,1.9121,.3334;-4.3231,3.4478,.8591;5.5121,1.9748,-2.1678; 0.5598919 0.1502067 0.1388475 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707704299 -1276.59707704 1 1.272320438615e+03 -6.396395062721e+03 2.145997530605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905501 LenY= 1414574301 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. PT557.900S 2024-09-12T12:28:49.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18510 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97452 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44081 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35728 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27216 -0.26833 -0.25490 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07283 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10320 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19270 0.19344 0.19837 0.20054 0.20206 0.20479 0.21083 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23752 0.24032 0.24187 0.24473 0.24953 0.25145 0.25432 0.25594 0.26005 0.26425 0.26961 0.27357 0.27921 0.28127 0.28870 0.28937 0.29504 0.29826 0.30228 0.30403 0.31067 0.31369 0.31731 0.31973 0.32440 0.32831 0.33221 0.33432 0.33634 0.34044 0.34479 0.35044 0.35593 0.35750 0.36655 0.36948 0.37141 0.37754 0.38408 0.38747 0.39329 0.39806 0.41144 0.41404 0.42095 0.43212 0.44127 0.44709 0.46595 0.47139 0.48018 0.48810 0.49969 0.50762 0.51433 0.51991 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55382 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61475 0.62266 0.63039 0.63802 0.64293 0.65162 0.66522 0.67512 0.67899 0.68205 0.68774 0.69452 0.69689 0.70011 0.70395 0.71138 0.71649 0.72314 0.72798 0.73199 0.73979 0.74432 0.74800 0.75661 0.76199 0.76623 0.77233 0.77751 0.78882 0.79743 0.81060 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84741 0.84978 0.85398 0.85991 0.87256 0.88054 0.88661 0.89964 0.90984 0.91551 0.91861 0.93186 0.94112 0.95039 0.95747 0.96173 0.96731 0.98921 1.00038 1.00263 1.01183 1.01431 1.02066 1.03155 1.03324 1.03858 1.03980 1.05599 1.06459 1.06855 1.07392 1.09039 1.09795 1.10881 1.12116 1.13720 1.14124 1.15226 1.16155 1.17030 1.19214 1.21034 1.22480 1.23814 1.25427 1.26144 1.27700 1.28991 1.29410 1.30077 1.31147 1.33367 1.33786 1.35533 1.39293 1.39930 1.41080 1.43746 1.44726 1.45648 1.48229 1.48452 1.49475 1.49938 1.50782 1.51170 1.51773 1.52639 1.54107 1.56338 1.56801 1.57062 1.57335 1.57559 1.57992 1.59033 1.60306 1.61265 1.62796 1.63390 1.64753 1.65203 1.65635 1.66125 1.66802 1.67660 1.68577 1.69457 1.70244 1.72618 1.73594 1.74195 1.74733 1.75339 1.75785 1.77112 1.77551 1.77985 1.80374 1.82558 1.83419 1.84518 1.87263 1.87675 1.88500 1.88779 1.89041 1.90083 1.90327 1.91198 1.91745 1.91899 1.92725 1.93644 1.94275 1.96013 1.96443 1.97263 1.98389 1.99445 2.00098 2.00736 2.01907 2.03171 2.03772 2.04346 2.04967 2.07181 2.08112 2.08579 2.09299 2.11371 2.11846 2.13652 2.16178 2.18616 2.20736 2.21534 2.22976 2.27228 2.28352 2.30294 2.32243 2.32389 2.35596 2.37853 2.39998 2.40265 2.41213 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53626 2.55280 2.55708 2.59247 2.60061 2.60835 2.61877 2.64539 2.65198 2.66602 2.66745 2.68002 2.69807 2.69944 2.70565 2.72445 2.72796 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84810 2.86099 2.86421 2.88284 2.89662 2.89783 2.90224 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98600 2.99301 3.02956 3.03519 3.04693 3.07050 3.07832 3.10888 3.13743 3.15076 3.17990 3.18888 3.21144 3.28733 3.33012 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46890 3.49562 3.50130 3.52971 3.55002 3.58216 3.59519 3.64251 3.65474 3.75954 3.78666 3.81403 3.84870 3.88873 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05950 4.06956 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85103 23.91391 23.91906 23.94489 23.95312 23.96189 23.96557 24.03552 24.07304 24.09006 24.09143 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202886 -0.073356 -0.416063 0.431566 0.146225 -1.188685 0.047424 -0.212271 1.647974 -1.431694 -0.211935 0.643466 0.122992 0.273023 -0.428088 -0.381220 -0.411355 -0.331284 -0.016739 -0.413554 -0.101997 0.240207 0.229126 0.188070 0.186439 0.185918 0.169738 0.161563 0.169661 0.157728 0.165429 0.165302 0.163297 0.162235 0.163745 -0.00000 4.5528 3.6963 -1.9067 6.1666 -96.6785 -126.5216 -131.3588 -3.8018 -3.0514 8.3403 21.5078 -8.3353 -13.1725 -3.8018 -3.0514 8.3403 -18.9543 31.4261 10.3761 16.3872 -2.3265 -26.2353 39.7982 6.8452 -9.2189 -13.6116 -7389.6274 -1613.3055 -975.8355 -89.5228 -193.0980 -22.0425 42.7372 45.6292 13.3970 -1507.3512 -1510.5612 -472.0966 3.0131 -62.8560 24.1391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction mefenacet CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.597077 RMSD=3.489e-09 Dipole=-0.4535402,-2.3342402,-0.4813148 Quadrupole=7.6339478,-2.436491,-5.1974568,11.5646262,7.9496742,-2.0101844 PG=C01 [X(C16H14N2O2S1)] 0 1.7528931801 2.8780214877 -0.9820785969 0 -0.4303767268 1.433953761 -1.3461865391 0 -1.7576989399 1.3678827345 1.0153192027 0 -2.2558605011 -0.8389487017 0.8543860152 0 1.2463939529 0.4892580111 -0.0158812014 0 -2.3767142224 -2.0302590245 0.0591949625 0 -1.7832017354 0.3267276287 0.3579689062 0 -1.2747623577 0.2982948634 -1.0883609872 0 2.9799664698 2.1065560703 0.0244218515 0 2.5138736236 0.8392671278 0.4414665674 0 -2.7467310011 -0.8636906188 2.2390402888 0 -1.4956803329 -3.0917614654 0.2737017736 0 -3.3810910555 -2.1292855592 -0.9036042616 0 0.7567681508 1.4325904863 -0.7418339072 0 4.229529269 2.5902199758 0.4020597505 0 3.3235872617 0.0463429316 1.2588146715 0 -1.6172997227 -4.2525729401 -0.4864639321 0 -3.4929213661 -3.2905247431 -1.6681049893 0 5.0230119417 1.7845712953 1.216794103 0 4.5729448119 0.5261668214 1.6398990423 0 -2.613039811 -4.352144368 -1.4601244957 0 -0.7389576818 -0.6224485783 -1.3174262408 0 -2.1116877301 0.4099522893 -1.7769292728 0 -2.0135620985 -0.4068599777 2.9051494312 0 -2.9048761368 -1.9002006451 2.5311724166 0 -3.6911153374 -0.318413741 2.3245138858 0 -0.7196200448 -2.9965166287 1.02466701 0 -4.0652896288 -1.3009401385 -1.0491472968 0 4.5761336993 3.563584977 0.0755384439 0 2.969274653 -0.9252752367 1.5834134787 0 -0.9304983822 -5.0757884504 -0.3241204736 0 -4.2707867105 -3.3661469251 -2.4197132307 0 5.9997034184 2.1393537245 1.5256939566 0 5.2074822266 -0.0823714161 2.2744141979 0 -2.7028073243 -5.2553166282 -2.0534483526 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7529,2.878,-.9821;-.4304,1.434,-1.3462;-1.7577,1.3679,1.0153;-2.2559,-.8389,.8544;1.2464,.4893,-.0159;-2.3767,-2.0303,.0592;-1.7832,.3267,.358;-1.2748,.2983,-1.0884;2.98,2.1066,.0244;2.5139,.8393,.4415;-2.7467,-.8637,2.239;-1.4957,-3.0918,.2737;-3.3811,-2.1293,-.9036;.7568,1.4326,-.7418;4.2295,2.5902,.4021;3.3236,.0463,1.2588;-1.6173,-4.2526,-.4865;-3.4929,-3.2905,-1.6681;5.023,1.7846,1.2168;4.5729,.5262,1.6399;-2.613,-4.3521,-1.4601;-.739,-.6224,-1.3174;-2.1117,.41,-1.7769;-2.0136,-.4069,2.9051;-2.9049,-1.9002,2.5312;-3.6911,-.3184,2.3245;-.7196,-2.9965,1.0247;-4.0653,-1.3009,-1.0491;4.5761,3.5636,.0755;2.9693,-.9253,1.5834;-.9305,-5.0758,-.3241;-4.2708,-3.3661,-2.4197;5.9997,2.1394,1.5257;5.2075,-.0824,2.2744;-2.7028,-5.2553,-2.0534; 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 mefenacet CONF22 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 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 575 A 554 A 554 882 575 78 78 1701.5133726178 35 35 35 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 -0.0330208848 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642834 0.000000 4.312119 2.709771 0.000000 5.767025 3.652533 2.268076 0.000000 2.626075 2.339599 3.295441 3.845424 0.000000 6.498394 4.214748 3.583953 1.437413 4.413674 0.000000 4.561666 2.441358 1.231570 1.352271 3.056899 2.448859 0.000000 3.979068 1.438465 2.408883 2.455635 2.746436 2.820168 1.533359 0.000000 1.764628 3.736496 4.896222 6.064546 2.371192 6.768196 5.095764 4.755083 0.000000 2.600402 3.495421 4.342243 5.073192 1.392185 5.683147 4.328340 4.121503 1.413220 0.000000 6.680018 4.847527 2.730494 1.469297 4.781233 2.499904 2.425678 3.819490 6.820701 5.814232 0.000000 6.911478 4.923516 4.528474 2.447495 4.519572 1.396074 3.431594 3.660123 6.864114 5.617620 3.223660 0.000000 7.171965 4.647501 4.306722 2.453904 5.390588 1.394834 3.190113 3.219302 7.698483 6.735884 3.446790 2.422227 0.000000 1.771794 1.332125 3.068276 4.096796 1.287096 4.738321 2.980595 2.352408 2.446219 2.199921 5.141306 5.155056 5.462143 0.000000 2.851735 5.109603 6.141425 7.350107 3.672576 8.069005 6.424817 6.145852 1.392102 2.451706 7.998263 8.067181 9.049864 3.835188 0.000000 3.937904 4.775326 5.255971 5.663704 2.477046 6.184238 5.193210 5.168901 2.426166 1.397291 6.215929 5.834680 7.373068 3.537349 2.833032 0.000000 7.902481 5.872350 5.819329 3.722696 5.559420 2.411044 4.659462 4.603261 7.863484 6.622272 4.493163 1.392884 2.791651 6.166238 9.044263 6.777834 0.000000 8.126510 5.639460 5.649117 3.728740 6.283129 2.412002 4.484711 4.258633 8.596011 7.588614 4.659625 2.792685 1.394792 6.420721 9.924968 8.134269 2.416561 0.000000 4.089542 6.035831 6.796489 7.745720 4.178537 8.405291 7.013375 6.869113 2.387354 2.791148 8.272073 8.195206 9.510169 4.707542 1.393728 2.431306 9.134656 10.324745 0.000000 4.512059 5.896949 6.416824 7.008078 3.716034 7.571770 6.487197 6.456857 2.764955 2.402925 7.474512 7.196118 8.762849 4.588841 2.431151 1.391528 8.104129 9.516734 1.401842 0.000000 8.459622 6.185138 6.291116 4.222213 6.357692 2.784840 5.087823 4.853430 8.671817 7.540029 5.086355 2.417273 2.416758 6.733105 9.923956 7.872920 1.396219 1.394447 10.155514 9.222063 0.000000 4.309880 2.079625 3.231246 2.657938 2.621361 2.561106 2.190509 1.089645 4.804000 3.976334 4.091186 3.033451 3.069638 2.606087 6.161472 4.856807 3.826197 3.850444 6.739163 6.187196 4.176503 0.000000 4.653831 2.015174 2.973145 2.916224 3.792663 3.065326 2.161624 1.089513 5.661119 5.147952 4.260687 4.104455 2.970153 3.216403 7.050716 6.236198 4.863010 3.951352 7.858492 7.508164 4.798884 1.778028 0.000000 6.331443 4.895807 2.605117 2.109749 4.467971 3.296477 2.660704 4.122038 6.288973 5.302852 1.090840 3.794920 4.398123 4.935463 7.363704 5.603657 5.142915 5.605237 7.560839 6.771519 5.914411 4.416021 4.753806 0.000000 7.541164 5.680990 3.780767 2.087843 5.424946 2.531115 3.307594 4.537805 7.547799 6.421402 1.088441 2.915789 3.475191 5.935293 8.694638 6.648435 4.037033 4.462368 8.840619 7.911980 4.693362 4.597343 4.952342 1.778866 0.000000 7.126569 5.213180 2.880223 2.119478 5.523475 3.128855 2.814896 4.226914 7.461517 6.586955 1.093844 4.088670 3.714313 5.679100 8.654051 7.104563 5.261171 4.981338 9.032475 8.335269 5.635310 4.698021 4.454991 1.777398 1.778463 0.000000 6.682107 5.033257 4.486165 2.654078 4.135042 2.147499 3.552414 3.953334 6.381911 5.050628 3.183210 1.084108 3.399080 4.991717 7.489549 5.065703 2.160329 3.876682 7.474860 6.387414 3.405430 3.334962 4.625022 3.452075 2.871726 4.206141 0.000000 7.163761 4.558560 4.087739 2.666629 5.699687 2.147467 3.136432 3.216540 7.899317 7.077274 3.569588 3.399980 1.084189 5.551475 9.276376 7.857313 3.875746 2.160824 9.861648 9.229755 3.404083 3.405409 2.696920 4.543724 3.811084 3.533688 4.285929 0.000000 3.091802 5.623324 6.769175 8.164867 4.532881 8.923758 7.141300 6.800718 2.161781 3.436383 8.826429 9.011095 9.832849 4.449358 1.083601 3.916632 9.988333 10.729807 2.160337 3.416598 10.802835 6.907490 7.622597 8.197269 9.583768 9.406126 8.484149 9.980116 0.000000 4.746198 5.070123 5.284466 5.276454 2.743532 5.667789 5.065102 5.162107 3.409189 2.150591 5.753813 5.132722 6.925463 3.982649 3.916956 1.083948 6.032575 7.610963 3.419871 2.163708 7.222797 4.717792 6.236258 5.181158 6.029459 6.728916 4.267339 7.520412 5.000555 0.000000 8.420011 6.608440 6.633194 4.593068 5.983612 3.393187 5.511763 5.439058 8.185309 6.887504 5.254547 2.147833 3.875962 6.736494 9.269353 6.843914 1.084313 3.399922 9.213210 8.094885 2.155252 4.566791 5.796483 5.779282 4.704808 6.104825 2.487382 4.960046 10.252878 6.006136 0.000000 8.794382 6.240367 6.366011 4.600694 7.147156 3.393684 5.247944 4.916990 9.407321 8.479592 5.503546 3.876982 2.149412 7.149788 10.756211 9.102262 3.400617 1.084301 11.230707 10.480560 2.154327 4.606163 4.397022 6.496661 5.340972 5.668544 4.960964 2.487119 11.511536 8.625623 4.297896 0.000000 4.986978 7.077515 7.812358 8.802004 5.262435 9.471043 8.076064 7.946108 3.372492 3.875149 9.275088 9.225661 10.588771 5.755829 2.144610 3.407861 10.145159 11.392711 1.084074 2.156630 11.190800 7.817956 8.927083 8.520477 9.829574 10.029492 8.472160 10.943926 2.481519 4.310311 10.173878 12.302835 0.000000 5.594896 6.869749 7.225116 7.634813 4.611121 8.137659 7.260151 7.312500 3.849116 3.385948 7.992573 7.615226 9.383669 5.585850 3.406589 2.144078 8.461127 10.076345 2.153617 1.084235 9.661175 6.968009 8.380096 7.255798 8.317499 8.901869 6.721953 9.925486 4.304260 2.489486 8.328349 11.074999 2.474724 0.000000 9.335539 7.100035 7.360525 5.306559 7.262782 3.869185 6.149783 5.814921 9.529356 8.401328 6.141154 3.399081 3.399159 7.643108 10.753569 8.683093 2.153895 2.152482 10.951840 10.000147 1.084348 5.085460 5.702732 6.969238 5.684750 6.672055 4.302325 4.301403 11.631362 8.009278 2.482717 2.482271 11.967669 10.395308 0.000000 C16H14N2O2S 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9676,-1.7026,-.8552;-.3297,-1.8571,-.903;.5262,-1.8468,1.668;2.2446,-.4249,1.2563;-1.2523,.1828,-.2235;3.1274,.2191,.3224;1.2297,-1.2295,.8675;.9898,-1.3471,-.6424;-3.5988,-.1372,-.3405;-2.5209,.7281,-.0466;2.5082,-.2735,2.6938;3.0267,1.5968,.1199;4.0898,-.5265,-.3582;-1.3419,-1.0362,-.627;-4.9238,.2701,-.2117;-2.7857,2.029,.3894;3.8884,2.2265,-.7751;4.9444,.1076,-1.2599;-5.1678,1.5714,.2237;-4.1086,2.4402,.5209;4.8453,1.4828,-1.4684;1.1284,-.396,-1.1557;1.6653,-2.0888,-1.0676;1.5825,-.0429,3.2227;3.2164,.5415,2.8314;2.9332,-1.1924,3.1081;2.2713,2.1602,.6558;4.1634,-1.5935,-.1802;-5.742,-.4025,-.4405;-1.9622,2.6955,.6186;3.8079,3.2956,-.9369;5.6897,-.4725,-1.7926;-6.1911,1.9121,.3334;-4.3231,3.4478,.8591;5.5121,1.9748,-2.1678; 0.5598919 0.1502067 0.1388475 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707704299 -1276.59707704 1 1.272320438615e+03 -6.396395062721e+03 2.145997530605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414905501 LenY= 1414574301 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 4.8046 258.05 0.0159 0.000 77 79 -0.40642 77 80 0.21540 77 82 0.15444 78 79 0.20091 78 80 -0.12294 78 82 0.44407 -1276.42050942 2 Singlet-A 5.0498 245.52 0.2417 0.000 77 79 0.14841 77 82 0.18936 78 79 0.57804 78 80 -0.19736 78 82 -0.20876 3 Singlet-A 5.0861 243.77 0.0029 0.000 78 79 0.25496 78 80 0.63980 4 Singlet-A 5.1209 242.11 0.0021 0.000 77 83 -0.25671 78 81 0.16810 78 83 0.61873 5 Singlet-A 5.2057 238.17 0.0061 0.000 75 79 0.20955 75 80 0.33564 75 81 -0.10344 76 80 0.26052 76 81 0.45196 78 81 0.15193 6 Singlet-A 5.3075 233.60 0.0245 0.000 74 80 -0.10386 76 79 0.15949 76 80 0.21091 76 81 -0.17435 77 81 0.13088 77 83 0.50143 78 81 0.25071 78 83 0.16233 7 Singlet-A 5.3090 233.54 0.0873 0.000 74 80 -0.17277 76 79 0.28181 76 80 0.42849 76 81 -0.17504 77 83 -0.27207 78 81 -0.18709 8 Singlet-A 5.3446 231.98 0.0010 0.000 76 81 -0.13926 77 83 -0.24437 78 81 0.58396 78 83 -0.25662 9 Singlet-A 5.3903 230.01 0.0029 0.000 77 79 0.32944 77 80 0.60910 10 Singlet-A 5.5053 225.21 0.1637 0.000 76 79 -0.21134 76 80 0.13773 77 79 0.37370 77 80 -0.19330 77 82 0.22017 78 82 0.37619 78 87 -0.11240 PT30227.300S 2024-09-12T13:32:32.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18510 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97452 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44081 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35728 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27216 -0.26833 -0.25490 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07283 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10320 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19270 0.19344 0.19837 0.20054 0.20206 0.20479 0.21083 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23752 0.24032 0.24187 0.24473 0.24953 0.25145 0.25432 0.25594 0.26005 0.26425 0.26961 0.27357 0.27921 0.28127 0.28870 0.28937 0.29504 0.29826 0.30228 0.30403 0.31067 0.31369 0.31731 0.31973 0.32440 0.32831 0.33221 0.33432 0.33634 0.34044 0.34479 0.35044 0.35593 0.35750 0.36655 0.36948 0.37141 0.37754 0.38408 0.38747 0.39329 0.39806 0.41144 0.41404 0.42095 0.43212 0.44127 0.44709 0.46595 0.47139 0.48018 0.48810 0.49969 0.50762 0.51433 0.51991 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55382 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61475 0.62266 0.63039 0.63802 0.64293 0.65162 0.66522 0.67512 0.67899 0.68205 0.68774 0.69452 0.69689 0.70011 0.70395 0.71138 0.71649 0.72314 0.72798 0.73199 0.73979 0.74432 0.74800 0.75661 0.76199 0.76623 0.77233 0.77751 0.78882 0.79743 0.81060 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84741 0.84978 0.85398 0.85991 0.87256 0.88054 0.88661 0.89964 0.90984 0.91551 0.91861 0.93186 0.94112 0.95039 0.95747 0.96173 0.96731 0.98921 1.00038 1.00263 1.01183 1.01431 1.02066 1.03155 1.03324 1.03858 1.03980 1.05599 1.06459 1.06855 1.07392 1.09039 1.09795 1.10881 1.12116 1.13720 1.14124 1.15226 1.16155 1.17030 1.19214 1.21034 1.22480 1.23814 1.25427 1.26144 1.27700 1.28991 1.29410 1.30077 1.31147 1.33367 1.33786 1.35533 1.39293 1.39930 1.41080 1.43746 1.44726 1.45648 1.48229 1.48452 1.49475 1.49938 1.50782 1.51170 1.51773 1.52639 1.54107 1.56338 1.56801 1.57062 1.57335 1.57559 1.57992 1.59033 1.60306 1.61265 1.62796 1.63390 1.64753 1.65203 1.65635 1.66125 1.66802 1.67660 1.68577 1.69457 1.70244 1.72618 1.73594 1.74195 1.74733 1.75339 1.75785 1.77112 1.77551 1.77985 1.80374 1.82558 1.83419 1.84518 1.87263 1.87675 1.88500 1.88779 1.89041 1.90083 1.90327 1.91198 1.91745 1.91899 1.92725 1.93644 1.94275 1.96013 1.96443 1.97263 1.98389 1.99445 2.00098 2.00736 2.01907 2.03171 2.03772 2.04346 2.04967 2.07181 2.08112 2.08579 2.09299 2.11371 2.11846 2.13652 2.16178 2.18616 2.20736 2.21534 2.22976 2.27228 2.28352 2.30294 2.32243 2.32389 2.35596 2.37853 2.39998 2.40265 2.41213 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53626 2.55280 2.55708 2.59247 2.60061 2.60835 2.61877 2.64539 2.65198 2.66602 2.66745 2.68002 2.69807 2.69944 2.70565 2.72445 2.72796 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84810 2.86099 2.86421 2.88284 2.89662 2.89783 2.90224 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98600 2.99301 3.02956 3.03519 3.04693 3.07050 3.07832 3.10888 3.13743 3.15076 3.17990 3.18888 3.21144 3.28733 3.33012 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46890 3.49562 3.50130 3.52971 3.55002 3.58216 3.59519 3.64251 3.65474 3.75954 3.78666 3.81403 3.84870 3.88873 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05950 4.06956 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85103 23.91391 23.91906 23.94489 23.95312 23.96189 23.96557 24.03552 24.07304 24.09006 24.09143 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202886 -0.073356 -0.416063 0.431566 0.146225 -1.188685 0.047424 -0.212271 1.647974 -1.431694 -0.211935 0.643466 0.122992 0.273023 -0.428088 -0.381220 -0.411355 -0.331284 -0.016739 -0.413554 -0.101997 0.240207 0.229126 0.188070 0.186439 0.185918 0.169738 0.161563 0.169661 0.157728 0.165429 0.165302 0.163297 0.162235 0.163745 0.00000 4.5528 3.6963 -1.9067 6.1666 -96.6785 -126.5216 -131.3588 -3.8018 -3.0514 8.3403 21.5078 -8.3353 -13.1725 -3.8018 -3.0514 8.3403 -18.9543 31.4261 10.3761 16.3872 -2.3265 -26.2353 39.7982 6.8452 -9.2189 -13.6116 -7389.6274 -1613.3055 -975.8355 -89.5228 -193.0980 -22.0425 42.7372 45.6292 13.3970 -1507.3512 -1510.5612 -472.0966 3.0131 -62.8560 24.1391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum mefenacet CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.597077 RMSD=4.459e-09 PG=C01 [X(C16H14N2O2S1)] 0 1.7528931801 2.8780214877 -0.9820785969 0 -0.4303767268 1.433953761 -1.3461865391 0 -1.7576989399 1.3678827345 1.0153192027 0 -2.2558605011 -0.8389487017 0.8543860152 0 1.2463939529 0.4892580111 -0.0158812014 0 -2.3767142224 -2.0302590245 0.0591949625 0 -1.7832017354 0.3267276287 0.3579689062 0 -1.2747623577 0.2982948634 -1.0883609872 0 2.9799664698 2.1065560703 0.0244218515 0 2.5138736236 0.8392671278 0.4414665674 0 -2.7467310011 -0.8636906188 2.2390402888 0 -1.4956803329 -3.0917614654 0.2737017736 0 -3.3810910555 -2.1292855592 -0.9036042616 0 0.7567681508 1.4325904863 -0.7418339072 0 4.229529269 2.5902199758 0.4020597505 0 3.3235872617 0.0463429316 1.2588146715 0 -1.6172997227 -4.2525729401 -0.4864639321 0 -3.4929213661 -3.2905247431 -1.6681049893 0 5.0230119417 1.7845712953 1.216794103 0 4.5729448119 0.5261668214 1.6398990423 0 -2.613039811 -4.352144368 -1.4601244957 0 -0.7389576818 -0.6224485783 -1.3174262408 0 -2.1116877301 0.4099522893 -1.7769292728 0 -2.0135620985 -0.4068599777 2.9051494312 0 -2.9048761368 -1.9002006451 2.5311724166 0 -3.6911153374 -0.318413741 2.3245138858 0 -0.7196200448 -2.9965166287 1.02466701 0 -4.0652896288 -1.3009401385 -1.0491472968 0 4.5761336993 3.563584977 0.0755384439 0 2.969274653 -0.9252752367 1.5834134787 0 -0.9304983822 -5.0757884504 -0.3241204736 0 -4.2707867105 -3.3661469251 -2.4197132307 0 5.9997034184 2.1393537245 1.5256939566 0 5.2074822266 -0.0823714161 2.2744141979 0 -2.7028073243 -5.2553166282 -2.0534483526 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7529,2.878,-.9821;-.4304,1.434,-1.3462;-1.7577,1.3679,1.0153;-2.2559,-.8389,.8544;1.2464,.4893,-.0159;-2.3767,-2.0303,.0592;-1.7832,.3267,.358;-1.2748,.2983,-1.0884;2.98,2.1066,.0244;2.5139,.8393,.4415;-2.7467,-.8637,2.239;-1.4957,-3.0918,.2737;-3.3811,-2.1293,-.9036;.7568,1.4326,-.7418;4.2295,2.5902,.4021;3.3236,.0463,1.2588;-1.6173,-4.2526,-.4865;-3.4929,-3.2905,-1.6681;5.023,1.7846,1.2168;4.5729,.5262,1.6399;-2.613,-4.3521,-1.4601;-.739,-.6224,-1.3174;-2.1117,.41,-1.7769;-2.0136,-.4069,2.9051;-2.9049,-1.9002,2.5312;-3.6911,-.3184,2.3245;-.7196,-2.9965,1.0247;-4.0653,-1.3009,-1.0491;4.5761,3.5636,.0755;2.9693,-.9253,1.5834;-.9305,-5.0758,-.3241;-4.2708,-3.3661,-2.4197;5.9997,2.1394,1.5257;5.2075,-.0824,2.2744;-2.7028,-5.2553,-2.0534; 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 mefenacet CONF22 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 28 29 30 31 32 33 34 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1079 A 953 A 953 1386 1079 78 78 1701.5133726178 35 35 35 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 -0.0330208848 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642834 0.000000 4.312119 2.709771 0.000000 5.767025 3.652533 2.268076 0.000000 2.626075 2.339599 3.295441 3.845424 0.000000 6.498394 4.214748 3.583953 1.437413 4.413674 0.000000 4.561666 2.441358 1.231570 1.352271 3.056899 2.448859 0.000000 3.979068 1.438465 2.408883 2.455635 2.746436 2.820168 1.533359 0.000000 1.764628 3.736496 4.896222 6.064546 2.371192 6.768196 5.095764 4.755083 0.000000 2.600402 3.495421 4.342243 5.073192 1.392185 5.683147 4.328340 4.121503 1.413220 0.000000 6.680018 4.847527 2.730494 1.469297 4.781233 2.499904 2.425678 3.819490 6.820701 5.814232 0.000000 6.911478 4.923516 4.528474 2.447495 4.519572 1.396074 3.431594 3.660123 6.864114 5.617620 3.223660 0.000000 7.171965 4.647501 4.306722 2.453904 5.390588 1.394834 3.190113 3.219302 7.698483 6.735884 3.446790 2.422227 0.000000 1.771794 1.332125 3.068276 4.096796 1.287096 4.738321 2.980595 2.352408 2.446219 2.199921 5.141306 5.155056 5.462143 0.000000 2.851735 5.109603 6.141425 7.350107 3.672576 8.069005 6.424817 6.145852 1.392102 2.451706 7.998263 8.067181 9.049864 3.835188 0.000000 3.937904 4.775326 5.255971 5.663704 2.477046 6.184238 5.193210 5.168901 2.426166 1.397291 6.215929 5.834680 7.373068 3.537349 2.833032 0.000000 7.902481 5.872350 5.819329 3.722696 5.559420 2.411044 4.659462 4.603261 7.863484 6.622272 4.493163 1.392884 2.791651 6.166238 9.044263 6.777834 0.000000 8.126510 5.639460 5.649117 3.728740 6.283129 2.412002 4.484711 4.258633 8.596011 7.588614 4.659625 2.792685 1.394792 6.420721 9.924968 8.134269 2.416561 0.000000 4.089542 6.035831 6.796489 7.745720 4.178537 8.405291 7.013375 6.869113 2.387354 2.791148 8.272073 8.195206 9.510169 4.707542 1.393728 2.431306 9.134656 10.324745 0.000000 4.512059 5.896949 6.416824 7.008078 3.716034 7.571770 6.487197 6.456857 2.764955 2.402925 7.474512 7.196118 8.762849 4.588841 2.431151 1.391528 8.104129 9.516734 1.401842 0.000000 8.459622 6.185138 6.291116 4.222213 6.357692 2.784840 5.087823 4.853430 8.671817 7.540029 5.086355 2.417273 2.416758 6.733105 9.923956 7.872920 1.396219 1.394447 10.155514 9.222063 0.000000 4.309880 2.079625 3.231246 2.657938 2.621361 2.561106 2.190509 1.089645 4.804000 3.976334 4.091186 3.033451 3.069638 2.606087 6.161472 4.856807 3.826197 3.850444 6.739163 6.187196 4.176503 0.000000 4.653831 2.015174 2.973145 2.916224 3.792663 3.065326 2.161624 1.089513 5.661119 5.147952 4.260687 4.104455 2.970153 3.216403 7.050716 6.236198 4.863010 3.951352 7.858492 7.508164 4.798884 1.778028 0.000000 6.331443 4.895807 2.605117 2.109749 4.467971 3.296477 2.660704 4.122038 6.288973 5.302852 1.090840 3.794920 4.398123 4.935463 7.363704 5.603657 5.142915 5.605237 7.560839 6.771519 5.914411 4.416021 4.753806 0.000000 7.541164 5.680990 3.780767 2.087843 5.424946 2.531115 3.307594 4.537805 7.547799 6.421402 1.088441 2.915789 3.475191 5.935293 8.694638 6.648435 4.037033 4.462368 8.840619 7.911980 4.693362 4.597343 4.952342 1.778866 0.000000 7.126569 5.213180 2.880223 2.119478 5.523475 3.128855 2.814896 4.226914 7.461517 6.586955 1.093844 4.088670 3.714313 5.679100 8.654051 7.104563 5.261171 4.981338 9.032475 8.335269 5.635310 4.698021 4.454991 1.777398 1.778463 0.000000 6.682107 5.033257 4.486165 2.654078 4.135042 2.147499 3.552414 3.953334 6.381911 5.050628 3.183210 1.084108 3.399080 4.991717 7.489549 5.065703 2.160329 3.876682 7.474860 6.387414 3.405430 3.334962 4.625022 3.452075 2.871726 4.206141 0.000000 7.163761 4.558560 4.087739 2.666629 5.699687 2.147467 3.136432 3.216540 7.899317 7.077274 3.569588 3.399980 1.084189 5.551475 9.276376 7.857313 3.875746 2.160824 9.861648 9.229755 3.404083 3.405409 2.696920 4.543724 3.811084 3.533688 4.285929 0.000000 3.091802 5.623324 6.769175 8.164867 4.532881 8.923758 7.141300 6.800718 2.161781 3.436383 8.826429 9.011095 9.832849 4.449358 1.083601 3.916632 9.988333 10.729807 2.160337 3.416598 10.802835 6.907490 7.622597 8.197269 9.583768 9.406126 8.484149 9.980116 0.000000 4.746198 5.070123 5.284466 5.276454 2.743532 5.667789 5.065102 5.162107 3.409189 2.150591 5.753813 5.132722 6.925463 3.982649 3.916956 1.083948 6.032575 7.610963 3.419871 2.163708 7.222797 4.717792 6.236258 5.181158 6.029459 6.728916 4.267339 7.520412 5.000555 0.000000 8.420011 6.608440 6.633194 4.593068 5.983612 3.393187 5.511763 5.439058 8.185309 6.887504 5.254547 2.147833 3.875962 6.736494 9.269353 6.843914 1.084313 3.399922 9.213210 8.094885 2.155252 4.566791 5.796483 5.779282 4.704808 6.104825 2.487382 4.960046 10.252878 6.006136 0.000000 8.794382 6.240367 6.366011 4.600694 7.147156 3.393684 5.247944 4.916990 9.407321 8.479592 5.503546 3.876982 2.149412 7.149788 10.756211 9.102262 3.400617 1.084301 11.230707 10.480560 2.154327 4.606163 4.397022 6.496661 5.340972 5.668544 4.960964 2.487119 11.511536 8.625623 4.297896 0.000000 4.986978 7.077515 7.812358 8.802004 5.262435 9.471043 8.076064 7.946108 3.372492 3.875149 9.275088 9.225661 10.588771 5.755829 2.144610 3.407861 10.145159 11.392711 1.084074 2.156630 11.190800 7.817956 8.927083 8.520477 9.829574 10.029492 8.472160 10.943926 2.481519 4.310311 10.173878 12.302835 0.000000 5.594896 6.869749 7.225116 7.634813 4.611121 8.137659 7.260151 7.312500 3.849116 3.385948 7.992573 7.615226 9.383669 5.585850 3.406589 2.144078 8.461127 10.076345 2.153617 1.084235 9.661175 6.968009 8.380096 7.255798 8.317499 8.901869 6.721953 9.925486 4.304260 2.489486 8.328349 11.074999 2.474724 0.000000 9.335539 7.100035 7.360525 5.306559 7.262782 3.869185 6.149783 5.814921 9.529356 8.401328 6.141154 3.399081 3.399159 7.643108 10.753569 8.683093 2.153895 2.152482 10.951840 10.000147 1.084348 5.085460 5.702732 6.969238 5.684750 6.672055 4.302325 4.301403 11.631362 8.009278 2.482717 2.482271 11.967669 10.395308 0.000000 C16H14N2O2S 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 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9676,-1.7026,-.8552;-.3297,-1.8571,-.903;.5262,-1.8468,1.668;2.2446,-.4249,1.2563;-1.2523,.1828,-.2235;3.1274,.2191,.3224;1.2297,-1.2295,.8675;.9898,-1.3471,-.6424;-3.5988,-.1372,-.3405;-2.5209,.7281,-.0466;2.5082,-.2735,2.6938;3.0267,1.5968,.1199;4.0898,-.5265,-.3582;-1.3419,-1.0362,-.627;-4.9238,.2701,-.2117;-2.7857,2.029,.3894;3.8884,2.2265,-.7751;4.9444,.1076,-1.2599;-5.1678,1.5714,.2237;-4.1086,2.4402,.5209;4.8453,1.4828,-1.4684;1.1284,-.396,-1.1557;1.6653,-2.0888,-1.0676;1.5825,-.0429,3.2227;3.2164,.5415,2.8314;2.9332,-1.1924,3.1081;2.2713,2.1602,.6558;4.1634,-1.5935,-.1802;-5.742,-.4025,-.4405;-1.9622,2.6955,.6186;3.8079,3.2956,-.9369;5.6897,-.4725,-1.7926;-6.1911,1.9121,.3334;-4.3231,3.4478,.8591;5.5121,1.9748,-2.1678; 0.5598919 0.1502067 0.1388475 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= 953 RedAO= T EigKep= 1.02D-06 NBF= 953 NBsUse= 951 1.00D-06 EigRej= 7.82D-07 NBFU= 951 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= 1044 1044 1044 1044 1044 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.60119786958 -1276.66640302481 -0.065205155228 -1276.66623877691 0.000164247899 -1276.66682040601 -0.000581629099 -1276.66684313869 -0.000022732682 -1276.66684610561 -0.000002966918 -1276.66684677716 -0.000000671553 -1276.66684680972 -0.000000032557 -1276.66684681654 -0.000000006820 -1276.66684681659 -0.000000000047 -1276.66684681695 -0.000000000363 -1276.66684681669 0.000000000257 -1276.66684681678 -0.000000000082 -1276.66684682 13 1.271990037587e+03 -6.396463699531e+03 2.146326798670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413230737 LenY= 1412065417 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. PT28040.800S 2024-09-12T14:31:15.000 -88.88641 -19.18845 -19.10215 -14.35749 -14.31890 -10.30231 -10.28350 -10.24176 -10.22231 -10.21723 -10.21401 -10.19674 -10.18553 -10.18343 -10.18279 -10.18212 -10.18192 -10.18078 -10.17837 -10.17731 -10.17682 -7.97136 -5.93426 -5.93112 -5.92708 -1.11214 -1.04888 -0.96741 -0.95486 -0.86021 -0.85664 -0.80989 -0.77153 -0.75789 -0.75632 -0.74900 -0.72831 -0.69656 -0.63643 -0.62337 -0.61892 -0.60582 -0.59055 -0.56047 -0.53898 -0.52267 -0.51790 -0.50489 -0.49321 -0.48357 -0.47779 -0.46160 -0.45964 -0.44756 -0.44344 -0.43930 -0.42964 -0.42760 -0.42337 -0.40419 -0.40246 -0.39356 -0.38347 -0.37969 -0.36926 -0.36447 -0.36145 -0.35611 -0.34582 -0.32681 -0.31163 -0.29989 -0.28575 -0.27145 -0.26805 -0.25442 -0.24438 -0.23583 -0.03178 -0.03138 -0.02539 -0.02336 -0.01490 0.00072 0.00358 0.01065 0.01644 0.01868 0.02220 0.02444 0.03017 0.03846 0.04065 0.04394 0.04660 0.04949 0.05373 0.06025 0.06176 0.06512 0.06782 0.07155 0.07483 0.07815 0.08273 0.08745 0.08989 0.09077 0.09989 0.10179 0.10698 0.10998 0.11547 0.11930 0.12089 0.12314 0.12509 0.12963 0.13200 0.13447 0.13862 0.14099 0.14501 0.14732 0.15204 0.15369 0.15605 0.16015 0.16211 0.16466 0.16718 0.17070 0.17453 0.17748 0.18085 0.18348 0.18495 0.18625 0.18732 0.18973 0.19435 0.19647 0.19911 0.20496 0.20578 0.20681 0.20773 0.21190 0.21503 0.21619 0.22188 0.22292 0.22615 0.22820 0.23101 0.23442 0.23520 0.23765 0.24160 0.24453 0.24788 0.25076 0.25325 0.25640 0.25763 0.26401 0.26511 0.27015 0.27274 0.27934 0.28331 0.28585 0.28931 0.29362 0.29388 0.30143 0.30252 0.30575 0.30800 0.31058 0.31234 0.31679 0.31769 0.32054 0.32755 0.32884 0.33494 0.34170 0.34369 0.34405 0.34721 0.35475 0.35610 0.35950 0.36337 0.36836 0.37162 0.37414 0.38221 0.38655 0.38725 0.38861 0.39823 0.39857 0.40300 0.40961 0.41261 0.41797 0.42050 0.42764 0.43233 0.43249 0.43582 0.44086 0.44853 0.44877 0.45296 0.45932 0.46406 0.46605 0.46784 0.47451 0.47873 0.48483 0.48694 0.49222 0.49466 0.49856 0.50277 0.50534 0.51084 0.51963 0.52307 0.52655 0.53211 0.54005 0.54408 0.54775 0.55075 0.55377 0.55981 0.56095 0.56276 0.56395 0.56970 0.57196 0.57711 0.58020 0.58278 0.58755 0.58865 0.59416 0.60071 0.60309 0.60564 0.60879 0.61316 0.61550 0.62164 0.62385 0.62912 0.63228 0.63661 0.63864 0.64393 0.64844 0.65200 0.65756 0.66125 0.66281 0.66322 0.67293 0.67686 0.68451 0.69132 0.69524 0.70245 0.70755 0.71218 0.71886 0.72423 0.72655 0.73190 0.73302 0.73758 0.73909 0.74228 0.74748 0.75294 0.75803 0.75901 0.76417 0.77059 0.77250 0.77927 0.78004 0.78137 0.79078 0.79527 0.80362 0.80942 0.81674 0.82175 0.82428 0.82834 0.83096 0.83432 0.84999 0.85480 0.85901 0.86173 0.87435 0.89153 0.89329 0.89731 0.90439 0.90752 0.91908 0.92341 0.92711 0.93996 0.94407 0.95229 0.95592 0.96225 0.96550 0.97072 0.97543 0.98206 0.98911 0.99243 1.00164 1.00723 1.01306 1.01923 1.03003 1.04048 1.04776 1.05008 1.05696 1.06766 1.07125 1.07786 1.08647 1.08709 1.09193 1.09631 1.09893 1.10161 1.10541 1.11065 1.11901 1.12244 1.12653 1.12929 1.13777 1.14270 1.14981 1.15210 1.15564 1.15746 1.16783 1.17615 1.17759 1.18057 1.18579 1.19092 1.19452 1.20265 1.20696 1.20973 1.21344 1.21549 1.22412 1.22511 1.22802 1.23330 1.24118 1.24590 1.24687 1.25236 1.25644 1.26270 1.26995 1.27494 1.27893 1.28156 1.29009 1.29438 1.29672 1.30131 1.30254 1.31246 1.31666 1.31957 1.32708 1.33377 1.33872 1.34628 1.34855 1.35118 1.35703 1.36507 1.37031 1.37337 1.37915 1.38405 1.38701 1.39320 1.39948 1.40246 1.41368 1.41935 1.42019 1.42191 1.42558 1.43382 1.44153 1.44438 1.45047 1.45751 1.45863 1.46346 1.47390 1.48148 1.48265 1.49349 1.49472 1.49785 1.50309 1.51079 1.52799 1.52920 1.53584 1.54435 1.54782 1.55042 1.56100 1.56905 1.58044 1.58728 1.58896 1.59482 1.60478 1.61354 1.61837 1.62754 1.64104 1.64905 1.66051 1.66582 1.68215 1.69364 1.70327 1.70720 1.71694 1.72770 1.74095 1.74609 1.75836 1.76421 1.77314 1.77578 1.78351 1.80097 1.80674 1.81536 1.82467 1.84025 1.85855 1.86409 1.87535 1.88254 1.89522 1.91291 1.91733 1.93041 1.93669 1.94424 1.94816 1.96154 1.96481 1.97572 1.97811 1.98272 1.98936 2.00001 2.00758 2.01087 2.01460 2.01895 2.02393 2.04391 2.04570 2.05427 2.06035 2.06842 2.07965 2.08608 2.10369 2.11592 2.11714 2.12745 2.13226 2.13668 2.15240 2.15908 2.17473 2.18900 2.19785 2.20470 2.22748 2.23672 2.25139 2.26500 2.27573 2.30311 2.33995 2.34815 2.35983 2.36406 2.37326 2.38382 2.39466 2.40347 2.41022 2.41373 2.42806 2.44851 2.45066 2.48305 2.49153 2.50875 2.51973 2.53102 2.54443 2.55583 2.56202 2.57215 2.58215 2.58823 2.59490 2.62426 2.63816 2.64479 2.66054 2.66240 2.67843 2.70104 2.71227 2.71334 2.75158 2.76368 2.77511 2.78349 2.79235 2.79610 2.80506 2.80751 2.81017 2.81480 2.81609 2.81869 2.82910 2.83234 2.84338 2.85135 2.85947 2.86947 2.87358 2.88083 2.88506 2.89067 2.89378 2.89854 2.90083 2.90565 2.91208 2.91761 2.92516 2.93644 2.93916 2.95091 2.95718 2.96673 2.97349 2.98917 2.99987 3.01894 3.02681 3.03119 3.04149 3.05005 3.05391 3.06641 3.07493 3.08362 3.11277 3.11966 3.13263 3.15149 3.15825 3.15994 3.16683 3.18289 3.19611 3.19846 3.20893 3.22018 3.22556 3.22869 3.24124 3.24336 3.24838 3.25314 3.26126 3.26385 3.26610 3.27067 3.27450 3.28404 3.29155 3.29781 3.29996 3.31378 3.32093 3.33716 3.35201 3.36317 3.36480 3.37188 3.37764 3.38027 3.39670 3.39786 3.40289 3.41293 3.41960 3.42892 3.44134 3.45081 3.45993 3.47934 3.48770 3.49317 3.49667 3.51066 3.51361 3.52957 3.55410 3.56372 3.57563 3.58483 3.58692 3.60389 3.61467 3.61809 3.62843 3.63549 3.64440 3.64772 3.66971 3.67312 3.68644 3.68901 3.70825 3.71009 3.73052 3.74323 3.75311 3.76475 3.77226 3.77320 3.78296 3.78955 3.79597 3.79715 3.80230 3.81745 3.83467 3.83553 3.84634 3.85927 3.88943 3.90541 3.92822 3.95044 3.97064 3.97380 3.99455 4.00693 4.04025 4.06551 4.08844 4.09933 4.10297 4.13296 4.15096 4.15860 4.16383 4.17231 4.17709 4.18763 4.20876 4.21075 4.21876 4.23125 4.26430 4.27216 4.28697 4.29470 4.29939 4.30938 4.31101 4.31915 4.32603 4.32665 4.34122 4.34844 4.34990 4.36272 4.36679 4.38303 4.38664 4.39733 4.40476 4.41036 4.41813 4.42150 4.43627 4.44104 4.45564 4.46063 4.46963 4.47204 4.48821 4.51004 4.51263 4.53352 4.55169 4.55665 4.56150 4.57271 4.58032 4.59253 4.60021 4.60168 4.62320 4.63018 4.65586 4.66830 4.68532 4.69363 4.70739 4.73574 4.74554 4.75199 4.77276 4.79487 4.82071 4.83761 4.84136 4.86583 4.86794 4.89173 4.89329 4.90217 4.92037 4.94591 4.97639 4.99944 5.03079 5.03609 5.05002 5.05843 5.06504 5.11854 5.14611 5.17086 5.21886 5.27793 5.30659 5.32502 5.34751 5.37002 5.38106 5.39584 5.41182 5.44346 5.45849 5.48204 5.50921 5.52457 5.58861 5.63687 5.65355 5.66473 5.71268 5.76731 5.77604 5.81103 5.81823 5.88411 5.88752 5.90833 5.91480 5.94123 5.94527 5.95543 5.96367 5.99296 6.00259 6.04518 6.05756 6.12187 6.13689 6.29386 6.31676 6.34339 6.42013 6.57617 6.59954 6.64942 6.72362 6.93266 6.94032 7.07813 7.09298 7.09433 7.10138 7.12076 7.14429 7.15353 7.16470 7.17987 7.19784 7.21319 7.23221 7.25053 7.28477 7.29698 7.30621 7.31945 7.32432 7.32599 7.35229 7.35951 7.38420 7.39009 7.40273 7.40483 7.41328 7.41762 7.42602 7.44361 7.44561 7.44712 7.46826 7.48060 7.49392 7.51808 7.56921 7.58650 7.59933 7.62511 7.63093 7.63391 7.64884 7.65670 7.69362 7.74427 7.79401 7.85415 7.86050 7.87921 7.89963 7.91382 7.93699 7.94127 7.94654 7.95825 7.96948 7.97355 7.98125 7.98812 8.00765 8.02996 8.06100 8.10331 8.12430 8.14945 8.23430 8.24748 8.28197 8.30388 8.30623 8.40701 8.43345 8.44069 8.47277 8.48228 8.53268 8.59584 8.65050 8.71066 9.35934 9.38084 10.46625 10.57433 10.60822 10.68473 10.69963 10.87843 11.12334 11.26236 11.41285 11.43254 14.40961 14.44752 14.47347 14.49949 14.57133 14.68638 14.82784 14.98468 15.08309 15.12327 17.49159 17.96288 18.00069 23.97482 23.99775 24.37084 24.41519 24.88970 24.95421 24.95624 24.97966 25.05422 25.16860 25.34199 25.38192 25.39923 25.40125 25.77139 25.80089 36.19065 36.34908 50.27765 50.46239 189.68905 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 28 29 30 31 32 33 34 35 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.388934 -0.533541 -0.862727 -0.208262 -0.841286 -0.122809 0.645310 0.320803 1.046178 -0.222153 -0.110933 -0.070465 0.080702 0.793417 -0.627160 0.188991 -0.300657 -0.163443 -0.271337 -0.368958 -0.317738 0.226940 0.191176 0.172115 0.170396 0.157674 0.168117 0.157144 0.158039 0.163703 0.156007 0.157531 0.151449 0.151193 0.153518 -0.00000 4.5495 3.5566 -1.9040 6.0805 -97.3083 -126.1633 -130.9585 -3.5428 -2.8774 8.3412 20.8351 -8.0200 -12.8151 -3.5428 -2.8774 8.3412 -15.9951 28.8949 9.7083 15.7974 -3.2368 -25.1326 38.4936 6.4298 -9.4621 -13.1400 -7415.4855 -1611.7967 -975.4221 -82.9451 -184.9196 -19.7175 42.5324 45.3718 14.0491 -1509.6029 -1509.1222 -470.6489 2.8768 -60.5404 23.9056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 ALCAMI 2024-09-12T00:00:00.000 0 Single Point mefenacet CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.6668468 RMSD=2.495e-09 Dipole=-0.4826486,-2.2899388,-0.4960059 Quadrupole=7.2840979,-2.3047406,-4.9793574,11.2771749,7.7308894,-2.1425933 PG=C01 [X(C16H14N2O2S1)] 0 1.7528931801 2.8780214877 -0.9820785969 0 -0.4303767268 1.433953761 -1.3461865391 0 -1.7576989399 1.3678827345 1.0153192027 0 -2.2558605011 -0.8389487017 0.8543860152 0 1.2463939529 0.4892580111 -0.0158812014 0 -2.3767142224 -2.0302590245 0.0591949625 0 -1.7832017354 0.3267276287 0.3579689062 0 -1.2747623577 0.2982948634 -1.0883609872 0 2.9799664698 2.1065560703 0.0244218515 0 2.5138736236 0.8392671278 0.4414665674 0 -2.7467310011 -0.8636906188 2.2390402888 0 -1.4956803329 -3.0917614654 0.2737017736 0 -3.3810910555 -2.1292855592 -0.9036042616 0 0.7567681508 1.4325904863 -0.7418339072 0 4.229529269 2.5902199758 0.4020597505 0 3.3235872617 0.0463429316 1.2588146715 0 -1.6172997227 -4.2525729401 -0.4864639321 0 -3.4929213661 -3.2905247431 -1.6681049893 0 5.0230119417 1.7845712953 1.216794103 0 4.5729448119 0.5261668214 1.6398990423 0 -2.613039811 -4.352144368 -1.4601244957 0 -0.7389576818 -0.6224485783 -1.3174262408 0 -2.1116877301 0.4099522893 -1.7769292728 0 -2.0135620985 -0.4068599777 2.9051494312 0 -2.9048761368 -1.9002006451 2.5311724166 0 -3.6911153374 -0.318413741 2.3245138858 0 -0.7196200448 -2.9965166287 1.02466701 0 -4.0652896288 -1.3009401385 -1.0491472968 0 4.5761336993 3.563584977 0.0755384439 0 2.969274653 -0.9252752367 1.5834134787 0 -0.9304983822 -5.0757884504 -0.3241204736 0 -4.2707867105 -3.3661469251 -2.4197132307 0 5.9997034184 2.1393537245 1.5256939566 0 5.2074822266 -0.0823714161 2.2744141979 0 -2.7028073243 -5.2553166282 -2.0534483526