Gaussian 16 GINC-DEPAZ21 ALCAMI Optimization mefenacet CONF6 water EM64L-G16RevC.01 20-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=Water) 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:1.5147,2.9667,-.8445;-.729,1.6342,-.9818;-1.5338,1.2517,1.5266;-2.3008,-.8355,1.1646;1.1155,.4968,-.1529;-2.432,-1.9622,.3018;-1.7666,.329,.7583;-1.5303,.4883,-.7377;2.8648,2.0636,-.2167;2.4448,.7615,.0961;-2.6256,-1.013,2.573;-3.6701,-2.2769,-.2428;-1.3288,-2.7665,.0403;.5386,1.5361,-.6266;4.1722,2.4808,-.018;3.3622,-.1432,.6214;-3.7999,-3.3891,-1.0629;-1.4616,-3.8717,-.7873;5.0711,1.5658,.5072;4.6682,.2675,.8233;-2.6963,-4.1841,-1.3402;-1.0875,-.3932,-1.1996;-2.4847,.6817,-1.2302;-1.7269,-1.1144,3.1825;-3.2178,-1.9163,2.6835;-3.2121,-.1759,2.9466;-4.529,-1.6544,-.0276;-.3678,-2.5233,.475;4.4863,3.4868,-.2617;3.0496,-1.1496,.8672;-4.7647,-3.6314,-1.4882;-.5991,-4.49,-.9978;6.0968,1.8654,.6745;5.3873,-.4286,1.2342;-2.7982,-5.0467,-1.9854; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491358/Gau-1718939.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491358/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF6 water 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 1.7414 1.7455 1.4194 1.3201 1.2231 1.4251 1.344 1.4562 1.3781 1.2796 1.3888 1.3901 1.5229 1.0892 1.0913 1.4035 1.3866 1.3914 1.0907 1.0858 1.0882 1.388 1.0823 1.3871 1.0824 1.386 1.0817 1.3838 1.0821 1.3881 1.0819 1.3885 1.0819 1.3957 1.0816 1.0819 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87.9088 115.8345 122.5835 117.9453 119.1193 110.2285 119.9113 119.8864 120.1733 122.645 120.5695 116.696 109.9386 110.5443 105.8454 113.264 109.0373 107.9103 109.2371 128.8051 121.9573 115.2509 125.3994 119.3494 111.5892 108.7555 111.007 108.375 108.8891 108.1274 119.7812 119.941 120.2778 119.8197 119.9345 120.2431 116.2589 117.3739 126.3644 117.8536 121.4189 120.7275 118.9659 120.0006 121.0334 120.1743 119.6794 120.1459 120.1347 119.6745 120.1906 120.8441 119.3954 119.7604 121.0297 119.4541 119.5161 119.9065 120.057 120.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.0924 -179.644 -179.6665 -0.2388 71.2702 -54.5073 -171.107 -176.9076 3.7235 -102.9479 79.0106 83.9295 -94.1121 -172.712 10.713 0.3332 -176.2418 101.8209 -17.6774 -136.5173 -71.5469 168.9549 50.1149 -0.2203 179.5826 0.303 179.6657 -178.81 1.2668 -0.7741 179.3027 179.2568 -1.3406 1.2204 -179.377 14.9789 139.1942 -100.6429 -168.3705 -44.1552 76.0077 0.0479 -179.7678 179.8057 -0.0099 179.6646 -0.2599 -0.042 -179.9666 -179.7216 0.151 0.0738 179.9464 -0.0893 -179.851 179.8337 0.072 -0.8043 179.3471 179.795 -0.0536 0.03 -179.8589 179.9551 0.0662 -0.0866 179.8152 -179.9578 -0.056 0.5035 -179.5728 -179.7359 0.1878 -0.0549 -179.9787 179.7929 -0.1308 0.0344 -179.8673 179.923 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1717.7621862830 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= 7.59D-07 NBFU= 553 Berny optimization. local minimum Step number 25 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00209 0.00391 0.00804 0.01632 0.01909 0.01934 0.02001 0.02105 0.02135 0.02196 0.02220 0.02226 0.02232 0.02244 0.02244 0.02250 0.02251 0.02256 0.02258 0.02263 0.02270 0.02278 0.02320 0.02456 0.02932 0.03454 0.04996 0.06520 0.07132 0.07473 0.07680 0.11848 0.13567 0.15211 0.15948 0.15986 0.15998 0.16000 0.16001 0.16002 0.16003 0.16004 0.16024 0.16054 0.16165 0.21987 0.22000 0.22043 0.22505 0.22905 0.23533 0.24002 0.24334 0.24524 0.24926 0.25009 0.25073 0.25542 0.26769 0.28256 0.29853 0.30382 0.32463 0.34616 0.34759 0.34981 0.35106 0.35381 0.35699 0.35729 0.35743 0.35756 0.35770 0.35772 0.35787 0.35792 0.35850 0.36774 0.39592 0.40195 0.42178 0.43124 0.43417 0.43531 0.45357 0.46060 0.47133 0.47477 0.47575 0.47743 0.47761 0.48089 0.49239 0.54309 0.58459 0.64970 0.68826 0.93018 -2.70966207e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.33339 3.34464 2.72100 2.52416 2.33847 2.71628 2.55022 2.78202 2.63503 2.43340 2.63600 2.63912 2.89274 2.05749 2.05775 2.66915 2.63094 2.64025 2.06351 2.05465 2.06231 2.63566 2.04774 2.63197 2.04805 2.63372 2.04693 2.62994 2.04770 2.63503 2.04824 2.63863 2.04834 2.64942 2.04781 2.04811 2.04833 1.52831 2.03239 2.15043 2.07131 2.06008 1.92275 2.09982 2.08230 2.10083 2.13295 2.10114 2.04909 1.92533 1.91844 1.83016 1.96049 1.91546 1.90946 1.90836 2.24700 2.12783 2.01419 2.18605 2.08295 1.93196 1.89384 1.92063 1.91157 1.90048 1.90519 2.08887 2.08834 2.10597 2.08863 2.08764 2.10691 2.01922 2.05117 2.21277 2.05782 2.11470 2.11066 2.07674 2.09022 2.11622 2.09752 2.08740 2.09822 2.09797 2.08799 2.09720 2.10883 2.08313 2.09123 2.11219 2.08492 2.08608 2.09236 2.09575 2.09507 -0.00213 3.14018 -3.13363 0.00146 1.24219 -0.92904 -2.97980 -3.09355 0.05524 -1.19222 1.97201 2.00685 -1.11210 -3.13483 0.01139 -0.05037 3.09585 1.98260 -0.11551 -2.19903 -1.10451 3.08057 0.99705 -0.00154 3.13893 -0.00026 3.13401 -3.13936 0.00574 -0.02065 3.12446 3.12889 -0.01674 0.00995 -3.13568 0.34605 2.49293 -1.66200 -2.80008 -0.65320 1.47506 0.00258 -3.13796 -3.13967 0.00297 3.13864 -0.00227 -0.00215 3.14012 3.14083 -0.00057 -0.00192 3.13986 0.01683 -3.13504 -3.12831 0.00301 0.00463 3.13826 -3.13288 0.00075 0.00036 -3.14111 3.14128 -0.00019 0.00020 -3.14124 -3.14159 0.00016 -0.00239 3.13587 -3.13364 0.00461 -0.00839 3.13653 3.14120 0.00294 0.00060 -3.14114 -3.14112 0.00033 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00006 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00015 0.00007 -0.00018 -0.00017 -0.00033 -0.00038 -0.00039 0.00024 0.00022 0.00045 0.00050 -0.00025 -0.00020 -0.00039 -0.00043 0.00030 0.00026 0.00043 0.00047 0.00044 -0.00023 -0.00020 -0.00022 0.00001 -0.00005 0.00012 0.00014 0.00002 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00004 0.00052 0.00052 0.00057 0.00056 0.00055 0.00061 -0.00013 -0.00007 -0.00005 0.00000 0.00010 0.00005 0.00001 -0.00004 0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00000 0.00002 0.00002 3.33338 3.34463 2.72104 2.52417 2.33850 2.71628 2.55019 2.78200 2.63503 2.43342 2.63600 2.63911 2.89274 2.05748 2.05775 2.66916 2.63094 2.64026 2.06351 2.05465 2.06231 2.63566 2.04775 2.63198 2.04805 2.63373 2.04693 2.62994 2.04770 2.63504 2.04824 2.63863 2.04834 2.64942 2.04781 2.04811 2.04833 1.52833 2.03239 2.15048 2.07126 2.06010 1.92276 2.09986 2.08227 2.10084 2.13296 2.10108 2.04913 1.92531 1.91841 1.83014 1.96054 1.91543 1.90949 1.90835 2.24701 2.12783 2.01418 2.18605 2.08295 1.93195 1.89386 1.92064 1.91154 1.90048 1.90520 2.08887 2.08834 2.10596 2.08863 2.08764 2.10691 2.01924 2.05116 2.21276 2.05782 2.11470 2.11066 2.07674 2.09022 2.11622 2.09752 2.08740 2.09821 2.09797 2.08798 2.09720 2.10883 2.08313 2.09123 2.11220 2.08492 2.08607 2.09236 2.09575 2.09508 -0.00198 3.14025 -3.13381 0.00130 1.24186 -0.92942 -2.98018 -3.09331 0.05546 -1.19178 1.97251 2.00660 -1.11230 -3.13522 0.01096 -0.05007 3.09611 1.98303 -0.11504 -2.19859 -1.10474 3.08037 0.99682 -0.00153 3.13888 -0.00014 3.13415 -3.13934 0.00576 -0.02068 3.12442 3.12888 -0.01676 0.00999 -3.13565 0.34657 2.49344 -1.66143 -2.79952 -0.65265 1.47567 0.00245 -3.13803 -3.13972 0.00297 3.13874 -0.00222 -0.00214 3.14008 3.14088 -0.00053 -0.00193 3.13984 0.01682 -3.13503 -3.12831 0.00303 0.00461 3.13825 -3.13289 0.00074 0.00035 -3.14113 3.14131 -0.00017 0.00020 -3.14123 -3.14157 0.00018 -0.00236 3.13588 -3.13363 0.00460 -0.00842 3.13653 3.14117 0.00294 0.00061 -3.14114 -3.14110 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001740 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.322531e-08 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 1.764 1.7699 1.4399 1.3357 1.2375 1.4374 1.3495 1.4722 1.3944 1.2877 1.3949 1.3966 1.5308 1.0888 1.0889 1.4125 1.3922 1.3972 1.092 1.0873 1.0913 1.3947 1.0836 1.3928 1.0838 1.3937 1.0832 1.3917 1.0836 1.3944 1.0839 1.3963 1.0839 1.402 1.0837 1.0838 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 87.5658 116.4472 123.2104 118.6771 118.0338 110.1654 120.3111 119.3072 120.3688 122.2091 120.3863 117.4041 110.3131 109.9183 104.8604 112.3277 109.748 109.404 109.3408 128.7436 121.9156 115.4044 125.2512 119.3443 110.6929 108.5093 110.0441 109.5251 108.8893 109.1592 119.6837 119.653 120.663 119.6696 119.6131 120.7169 115.693 117.5234 126.7824 117.9046 121.1635 120.9319 118.9887 119.7607 121.2506 120.1792 119.5992 120.2189 120.205 119.6329 120.1605 120.8268 119.3545 119.8186 121.0198 119.4569 119.5234 119.8833 120.0778 120.0386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.1219 179.9193 -179.5437 0.0838 71.1724 -53.2303 -170.7297 -177.2472 3.1653 -68.3093 112.9876 114.9842 -63.7189 -179.6124 0.6527 -2.886 177.3791 113.5946 -6.6181 -125.995 -63.2838 176.5036 57.1267 -0.0884 179.8476 -0.0151 179.5658 -179.8722 0.3291 -1.183 179.0183 179.2722 -0.9591 0.5699 -179.6614 19.8272 142.8343 -95.2255 -160.4328 -37.4258 84.5145 0.1479 -179.7921 -179.8899 0.1701 179.831 -0.1301 -0.1232 179.9157 179.9562 -0.0328 -0.1102 179.9008 0.9642 -179.6245 -179.2392 0.1722 0.2651 179.809 -179.5011 0.0428 0.0207 -179.9721 179.9819 -0.0109 0.0115 -179.9799 -179.9997 0.0089 -0.1369 179.672 -179.5446 0.2644 -0.481 179.71 179.9776 0.1686 0.0346 -179.9741 -179.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0333004724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:1.5147,2.9667,-.8445;-.729,1.6342,-.9818;-1.5338,1.2517,1.5266;-2.3008,-.8355,1.1646;1.1155,.4968,-.1529;-2.432,-1.9622,.3018;-1.7666,.329,.7583;-1.5303,.4883,-.7377;2.8648,2.0636,-.2167;2.4448,.7615,.0961;-2.6256,-1.013,2.573;-3.6701,-2.2769,-.2428;-1.3288,-2.7665,.0403;.5386,1.5361,-.6266;4.1722,2.4808,-.0179;3.3622,-.1432,.6214;-3.7999,-3.3891,-1.0629;-1.4616,-3.8717,-.7873;5.0711,1.5658,.5072;4.6682,.2675,.8233;-2.6964,-4.1841,-1.3402;-1.0875,-.3932,-1.1996;-2.4847,.6817,-1.2302;-1.7269,-1.1144,3.1825;-3.2178,-1.9163,2.6835;-3.2121,-.1759,2.9466;-4.529,-1.6544,-.0276;-.3678,-2.5233,.475;4.4864,3.4868,-.2617;3.0496,-1.1496,.8672;-4.7647,-3.6314,-1.4882;-.5991,-4.49,-.9978;6.0968,1.8654,.6745;5.3873,-.4286,1.2342;-2.7982,-5.0467,-1.9854; 0.000000 2.613113 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7.644565 1.394400 1.396305 9.945612 8.981255 0.000000 4.305699 2.080123 3.236361 2.667435 2.630780 2.558026 2.189759 1.088779 4.807361 3.986485 4.095169 2.893149 3.193986 2.607670 6.165425 4.871238 3.703595 3.949446 6.747283 6.199622 4.165266 0.000000 4.649574 2.015753 2.960233 2.932669 3.804438 3.145795 2.157643 1.088917 5.664881 5.159404 4.282390 2.954989 4.286310 3.221403 7.053913 6.251953 3.992203 5.059199 7.866497 7.521446 4.937813 1.777342 0.000000 6.384779 4.953787 2.779117 2.120332 4.441856 3.186906 2.753159 4.172487 6.299574 5.274460 1.091963 4.403268 3.491521 4.963808 7.372404 5.535338 5.541526 4.846600 7.538794 6.714097 5.725677 4.406579 4.837508 0.000000 7.605886 5.699182 3.772357 2.089443 5.535012 2.521083 3.308175 4.552192 7.667277 6.563806 1.087272 3.485791 2.871466 6.000246 8.832685 6.832628 4.463670 3.995894 9.011445 8.104168 4.674079 4.648030 4.935374 1.779931 0.000000 6.926003 5.075844 2.656956 2.111785 5.364920 3.254590 2.701314 4.161046 7.261206 6.411365 1.091325 4.012045 4.101032 5.510642 8.446082 6.945296 5.284038 5.346251 8.836705 8.162667 5.846330 4.664276 4.445900 1.776223 1.775387 0.000000 7.003099 4.395457 4.106455 2.673273 5.515852 2.148411 3.087399 3.031159 7.728334 6.900543 3.731361 1.083619 3.400283 5.378803 9.107809 7.682972 2.158948 3.874771 9.691324 9.058158 3.403299 3.128363 2.530804 4.677730 3.842128 3.915780 0.000000 6.809635 5.205668 4.488398 2.654066 4.259860 2.149605 3.610200 4.146190 6.480353 5.144100 2.999981 3.399939 1.083783 5.135818 7.570736 5.121143 3.875500 2.157888 7.530522 6.427124 3.404308 3.601708 4.839791 3.024090 2.807357 4.078532 4.288410 0.000000 3.089498 5.620472 6.817953 8.179372 4.534101 8.871832 7.168940 6.806720 2.161569 3.436023 8.809117 9.691662 9.005041 4.446945 1.083188 3.916593 10.545931 9.928157 2.160484 3.416611 10.658123 6.907355 7.620654 8.225373 9.707348 9.187213 9.815027 8.569794 0.000000 4.746321 5.080586 5.353235 5.306883 2.746981 5.576696 5.108909 5.186457 3.408727 2.151568 5.750911 6.745280 5.049440 3.985514 3.916991 1.083598 7.356342 5.851587 3.419179 2.162342 6.966541 4.738735 6.259111 5.076584 6.236174 6.601719 7.351058 4.306276 5.000177 0.000000 8.621835 6.132007 6.381663 4.601939 6.923146 3.392626 5.220325 4.816670 9.176425 8.230053 5.607087 2.147897 3.875643 6.976513 10.507744 8.818833 1.083884 3.399567 10.952120 10.186475 2.154185 4.391301 4.379538 6.486022 5.350563 6.032340 2.482751 4.959361 11.275079 8.333397 0.000000 8.481258 6.750740 6.637927 4.590187 5.983868 3.392820 5.550660 5.597800 8.167771 6.837761 5.141762 3.875166 2.146543 6.805395 9.221858 6.716659 3.398934 1.083936 9.108685 7.949439 2.155325 4.754260 6.028490 5.408471 4.650294 6.132131 4.958684 2.482335 10.224821 5.835090 4.297451 0.000000 4.984998 7.078953 7.878320 8.826146 5.264449 9.397038 8.114869 7.959496 3.371703 3.874984 9.265557 10.422877 9.172477 5.754706 2.144169 3.407985 11.157384 10.009996 1.083655 2.156595 10.969804 7.825173 8.933872 8.499742 10.006809 9.829627 10.774739 8.517995 2.481755 4.309020 12.015839 10.054589 0.000000 5.592853 6.874833 7.297360 7.663920 4.612596 8.046799 7.303543 7.331328 3.847599 3.385291 7.988547 9.202358 7.524990 5.585399 3.406343 2.143598 9.810434 8.268669 2.153570 1.083815 9.388792 6.981749 8.395113 7.177415 8.529352 8.742062 9.756042 6.737019 4.304240 2.486901 10.763592 8.136837 2.474948 0.000000 9.266168 7.126929 7.374343 5.307804 7.118630 3.870490 6.159368 5.858845 9.368664 8.207330 6.142068 3.399765 3.399376 7.578106 10.561050 8.418009 2.152728 2.154027 10.702356 9.715433 1.083929 5.073054 5.848374 6.766333 5.663675 6.896246 4.300022 4.300342 11.459610 7.712824 2.483168 2.483498 11.702671 10.070513 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:-2.9827,-1.6758,-.8442;-.3542,-1.9078,-.9058;.5634,-1.9697,1.6364;2.2877,-.5589,1.225;-1.2152,.1621,-.2158;3.1078,.1852,.3086;1.2622,-1.3424,.8305;.9871,-1.4391,-.6723;-3.5712,-.0958,-.3259;-2.4709,.7407,-.0348;2.5279,-.409,2.6697;3.9689,-.4794,-.5646;3.0533,1.5807,.3207;-1.3409,-1.0534,-.6219;-4.8854,.3443,-.1943;-2.7012,2.0479,.4016;4.7607,.2558,-1.4466;3.856,2.3096,-.5535;-5.095,1.6515,.2414;-4.0129,2.4928,.5361;4.7071,1.6491,-1.4419;1.1427,-.4903,-1.1832;1.6294,-2.1984,-1.1158;1.6771,.0746,3.1542;3.4192,.1975,2.8103;2.6849,-1.3877,3.1263;4.0134,-1.562,-.5531;2.3838,2.0846,1.0081;-5.7202,-.3072,-.4222;-1.862,2.6949,.6283;5.4249,-.2623,-2.1287;3.811,3.3925,-.5458;-6.1087,2.0183,.3526;-4.2003,3.5055,.8738;5.3271,2.219,-2.1243; 0.5366877 0.1541063 0.1407051 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. 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= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-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 1.86924997e+00 1.52661477e+00 -6.88810821e-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 -0.001802297 0.014425665 -0.004767651 -0.007806859 0.007656611 -0.007072947 0.002894951 0.014925507 0.012609426 0.000499337 0.002579099 0.000716231 -0.002879745 -0.012554310 0.002778722 -0.000768804 -0.004274780 -0.002538976 -0.003212958 -0.009809400 -0.008100521 -0.007093700 -0.006801121 -0.003996216 0.004662707 0.002187577 0.000580641 0.004521102 -0.003054922 0.002104888 -0.003047754 -0.001968101 0.007888993 -0.004610777 0.002756969 0.000383061 0.005121798 -0.000080989 0.002008681 0.001093773 0.002163282 -0.001213023 0.001902191 0.004663093 -0.001159537 -0.001010093 -0.005028236 0.001494292 -0.004482895 -0.000901574 -0.001963593 0.003879145 -0.002838267 -0.000965195 0.005197190 0.001185270 0.001028319 0.003833905 -0.003174186 0.001935445 -0.000372646 -0.004235318 -0.003193928 0.000866778 0.000716735 0.001128036 -0.000034652 0.000797159 0.000863581 0.002423385 0.000595638 0.000361445 -0.000920211 -0.001828834 -0.000700363 -0.000014481 0.002543428 -0.000314635 -0.000355170 0.001177835 0.000567910 0.000260810 0.000765523 0.000759579 -0.000077831 0.001145475 -0.000390368 -0.000829931 -0.000933331 0.000103831 -0.001365782 -0.000230355 -0.000606670 0.001186007 -0.000876724 -0.000193099 0.001465218 0.000468552 0.000171359 0.001062350 -0.000933916 0.000508349 -0.000184059 -0.001229057 -0.000816068 0.014925507 0.004044157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1276.59239781142 -1276.59241372247 -0.000015911050 -1276.59241333416 0.000000388309 -1276.59241404018 -0.000000706017 -1276.59241404806 -0.000000007884 -1276.59241405099 -0.000000002933 -1276.59241405128 -0.000000000282 -1276.59241405122 0.000000000062 -1276.59241405131 -0.000000000095 -1276.59241405120 0.000000000108 -1276.59241405 10 1.272311141350e+03 -6.399100487683e+03 2.147437916251e+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) PT145992.600S 2024-09-20T17:46:39.000 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 -0.187285 -0.076011 -0.455834 0.429286 0.118517 -1.386317 0.196864 -0.209853 1.519906 -1.247780 -0.227127 0.609627 0.205473 0.222510 -0.526122 -0.269442 -0.282683 -0.478091 -0.014886 -0.484556 -0.021208 0.241212 0.237269 0.189104 0.191261 0.186346 0.164735 0.178139 0.175011 0.163301 0.168797 0.169221 0.167589 0.166504 0.166527 -0.00000 -88.89072 -19.19205 -19.10868 -14.36343 -14.32451 -10.30852 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18327 -10.18294 -10.18168 -10.18158 -10.18148 -10.18002 -10.17977 -10.17923 -7.97700 -5.94013 -5.93679 -5.93196 -1.11748 -1.05622 -0.97433 -0.95960 -0.86115 -0.86103 -0.81635 -0.77627 -0.75818 -0.75741 -0.75283 -0.73229 -0.70034 -0.63955 -0.62696 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0.25047 0.25297 0.25687 0.25973 0.26364 0.26623 0.27103 0.27809 0.28012 0.28761 0.29035 0.29319 0.29720 0.29788 0.30469 0.30902 0.31027 0.31678 0.32195 0.32450 0.32806 0.33189 0.33319 0.33590 0.33756 0.34751 0.35001 0.35673 0.35873 0.36577 0.36615 0.36998 0.37472 0.38430 0.38601 0.39036 0.39300 0.40787 0.41582 0.41715 0.42808 0.43936 0.44536 0.46154 0.46542 0.47522 0.49346 0.50037 0.50368 0.51595 0.51865 0.52712 0.52980 0.53449 0.53805 0.54052 0.54117 0.55122 0.55882 0.56177 0.56722 0.57436 0.57567 0.58077 0.58532 0.59239 0.59307 0.59891 0.60983 0.61744 0.62216 0.63238 0.64002 0.64407 0.65352 0.66665 0.66844 0.67521 0.68089 0.68572 0.69362 0.69505 0.70235 0.70738 0.71026 0.71743 0.72146 0.72995 0.73402 0.73962 0.74270 0.74698 0.75763 0.76422 0.76682 0.77191 0.77912 0.78568 0.79309 0.80799 0.81354 0.81636 0.82296 0.82871 0.83190 0.83408 0.83998 0.84803 0.85221 0.85255 0.86268 0.86970 0.87843 0.88699 0.89954 0.90894 0.91401 0.91674 0.92808 0.93948 0.95076 0.95412 0.95966 0.96681 0.99048 0.99963 1.00181 1.00632 1.01207 1.02152 1.02570 1.03032 1.03359 1.04429 1.05587 1.06282 1.06985 1.08191 1.08468 1.09252 1.10061 1.12072 1.13211 1.13761 1.14896 1.15705 1.17030 1.18318 1.20586 1.22069 1.22827 1.25071 1.25748 1.27287 1.28464 1.29817 1.29973 1.30813 1.32975 1.33423 1.34770 1.39277 1.40538 1.41996 1.43423 1.43915 1.45636 1.47087 1.48184 1.49402 1.50103 1.50707 1.51453 1.52044 1.52724 1.54088 1.56213 1.56784 1.57199 1.57273 1.57465 1.57959 1.58963 1.60684 1.60947 1.62568 1.63915 1.64521 1.65337 1.65633 1.66047 1.66528 1.68048 1.68575 1.69309 1.70769 1.72760 1.73484 1.74310 1.74860 1.75312 1.75703 1.77197 1.77487 1.78652 1.79796 1.82414 1.83612 1.84734 1.87069 1.87581 1.87947 1.88837 1.89196 1.90063 1.90444 1.91526 1.91704 1.91964 1.92386 1.93414 1.94582 1.96058 1.96650 1.97063 1.98394 1.99220 2.00215 2.00459 2.01657 2.03001 2.03541 2.04279 2.04711 2.07239 2.07748 2.08602 2.09025 2.11131 2.12627 2.13806 2.15484 2.19051 2.20328 2.21416 2.23334 2.27009 2.28487 2.29938 2.32110 2.32668 2.35505 2.38643 2.40029 2.40368 2.40933 2.42415 2.42780 2.44058 2.45373 2.46007 2.49008 2.51317 2.53950 2.55144 2.55672 2.58985 2.59365 2.61118 2.62469 2.65438 2.65645 2.66444 2.67364 2.67819 2.69011 2.69802 2.70111 2.71714 2.72790 2.73301 2.73763 2.74678 2.76226 2.76822 2.77304 2.78103 2.78836 2.79238 2.79984 2.80194 2.81056 2.83363 2.83501 2.84407 2.86137 2.86617 2.87995 2.88992 2.89613 2.90404 2.91110 2.92353 2.93016 2.93418 2.94558 2.96514 2.98383 3.00083 3.02217 3.03903 3.04528 3.07573 3.08697 3.10756 3.13425 3.14984 3.17787 3.18604 3.20956 3.28194 3.32556 3.33563 3.35130 3.37081 3.38351 3.38865 3.40944 3.41795 3.46121 3.49226 3.50298 3.52893 3.54782 3.58070 3.59093 3.63858 3.65285 3.75802 3.78617 3.81469 3.84643 3.89163 3.90611 3.96418 3.98311 3.99483 4.01727 4.03164 4.03981 4.05749 4.06552 4.10664 4.15073 4.16428 4.17114 4.20794 4.49521 4.82967 4.84341 4.87821 5.00052 5.01569 5.04275 5.12416 5.24196 5.42707 5.75738 5.80424 7.99476 17.29240 17.52066 17.54510 23.57414 23.63365 23.82285 23.84526 23.90477 23.91849 23.94593 23.95167 23.96488 23.96803 24.03449 24.07258 24.08891 24.09336 24.17752 24.19199 35.59010 35.65440 49.92407 50.01911 189.16523 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 -0.199943 -0.088690 -0.463001 0.383698 0.126938 -1.006151 0.074326 -0.188069 1.668497 -1.452194 -0.229924 0.164009 0.526151 0.210206 -0.350297 -0.408597 -0.368558 -0.424433 -0.026283 -0.434614 -0.100435 0.245298 0.240986 0.191048 0.187996 0.188168 0.167332 0.175207 0.177162 0.164936 0.170531 0.170562 0.170254 0.169195 0.168690 -0.00000 1.79629311e+00 1.63092551e+00 -8.31276200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5657 4.1454 -2.1129 6.5188 -95.8578 -126.9094 -130.1825 -3.9506 -3.0334 10.2568 21.7921 -9.2595 -12.5326 -3.9506 -3.0334 10.2568 -35.5897 38.1058 8.4487 17.9842 5.1216 -26.3754 44.3823 5.7996 -10.0161 -10.2831 -7203.6646 -1704.4980 -973.1320 -74.7499 -175.2296 -18.2735 59.7229 40.7599 14.5206 -1466.9723 -1449.2615 -490.9356 11.0720 -63.8807 17.8125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1276.5924141 1.929E-9 4.871E-6 10.408603,-1.8957989,-8.5128041,10.5143683,6.787828,-4.6253106 C01 [X(C16H14N2O2S1)] -0.4519394 -2.4019799 -0.777078 0.000002349 0.000001623 -0.000000771 0.000005508 0.000004296 0.000002575 0.000003353 0.000010071 0.000010873 0.000026327 -0.000008201 -0.000003292 0.000003936 -0.000003048 -0.000001264 -0.000012490 0.000004374 0.000001808 -0.000007115 -0.000009577 -0.000005075 -0.000016410 0.000003518 0.000004139 -0.000005617 0.000010487 0.000005087 -0.000003192 -0.000005132 -0.000000606 -0.000006108 -0.000001072 -0.000005195 0.000001982 -0.000002899 0.000002553 0.000001548 -0.000002239 0.000000342 -0.000007169 0.000002644 0.000003542 0.000000878 0.000002626 0.000006394 -0.000000441 -0.000002149 -0.000000383 -0.000003796 -0.000000469 -0.000002695 0.000003028 0.000001191 -0.000001931 0.000000913 0.000002483 0.000000966 0.000000622 -0.000001298 0.000001448 0.000001483 -0.000000622 -0.000007224 0.000001559 0.000000290 0.000001564 0.000004276 0.000003090 -0.000000902 0.000001495 -0.000007090 0.000000469 0.000001528 -0.000006488 -0.000000565 0.000000538 -0.000002043 0.000000444 -0.000001698 0.000000259 -0.000001318 0.000000776 -0.000001234 -0.000002242 0.000000159 0.000001260 0.000003575 0.000000457 -0.000000196 -0.000000645 -0.000000209 0.000002462 -0.000002479 0.000001420 0.000000164 -0.000003954 0.000000184 0.000000867 0.000001029 0.000000492 -0.000000233 -0.000000912 -0.000000565 0.000002287 -0.000005356 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:1.444,3.0417,-.8341;-.8092,1.6715,-.9431;-1.6855,1.2556,1.5803;-2.226,-.9137,1.2131;1.08,.5343,-.1431;-2.4114,-2.0263,.322;-1.8465,.3122,.7957;-1.6227,.5073,-.706;2.831,2.1328,-.2328;2.4267,.8167,.0827;-2.3881,-1.1327,2.6598;-3.4636,-2.027,-.5938;-1.5439,-3.1178,.4016;.4795,1.5756,-.605;4.1451,2.56,-.0622;3.3671,-.0867,.5842;-3.6329,-3.1145,-1.4504;-1.726,-4.2065,-.4478;5.0688,1.6442,.4384;4.6819,.3351,.758;-2.767,-4.2051,-1.3783;-1.1677,-.3646,-1.1731;-2.5714,.7254,-1.1941;-1.4358,-1.0042,3.1786;-2.7539,-2.1444,2.817;-3.1106,-.4233,3.0669;-4.1393,-1.1808,-.6347;-.7338,-3.1067,1.1215;4.4421,3.5719,-.3094;3.0639,-1.0976,.83;-4.4473,-3.1109,-2.1657;-1.0505,-5.0521,-.3876;6.0981,1.9519,.5809;5.4176,-.3596,1.1462;-2.9034,-5.0518,-2.0413; Gaussian 16 GINC-DEPAZ21 ALCAMI Optimization mefenacet CONF6 water 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:1.444,3.0417,-.8341;-.8092,1.6715,-.9431;-1.6855,1.2556,1.5803;-2.226,-.9137,1.2131;1.08,.5343,-.1431;-2.4114,-2.0263,.322;-1.8465,.3122,.7957;-1.6227,.5073,-.706;2.831,2.1328,-.2328;2.4267,.8167,.0827;-2.3881,-1.1327,2.6598;-3.4636,-2.027,-.5938;-1.5439,-3.1178,.4016;.4795,1.5756,-.605;4.1451,2.56,-.0622;3.3671,-.0867,.5842;-3.6329,-3.1145,-1.4504;-1.726,-4.2065,-.4478;5.0688,1.6442,.4384;4.6819,.3351,.758;-2.767,-4.2051,-1.3783;-1.1677,-.3646,-1.1731;-2.5714,.7254,-1.1941;-1.4358,-1.0042,3.1786;-2.7539,-2.1444,2.817;-3.1106,-.4233,3.0669;-4.1393,-1.1808,-.6347;-.7338,-3.1067,1.1215;4.4421,3.5719,-.3094;3.0639,-1.0976,.83;-4.4473,-3.1109,-2.1657;-1.0505,-5.0521,-.3876;6.0981,1.9519,.5809;5.4176,-.3596,1.1462;-2.9034,-5.0518,-2.0413; Optimization mefenacet CONF6 water 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 1.764 1.7699 1.4399 1.3357 1.2375 1.4374 1.3495 1.4722 1.3944 1.2877 1.3949 1.3966 1.5308 1.0888 1.0889 1.4125 1.3922 1.3972 1.092 1.0873 1.0913 1.3947 1.0836 1.3928 1.0838 1.3937 1.0832 1.3917 1.0836 1.3944 1.0839 1.3963 1.0839 1.402 1.0837 1.0838 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 87.5658 116.4472 123.2104 118.6771 118.0338 110.1654 120.3111 119.3072 120.3688 122.2091 120.3863 117.4041 110.3131 109.9183 104.8604 112.3277 109.748 109.404 109.3408 128.7436 121.9156 115.4044 125.2512 119.3443 110.6929 108.5093 110.0441 109.5251 108.8893 109.1592 119.6837 119.653 120.663 119.6696 119.6131 120.7169 115.693 117.5234 126.7824 117.9046 121.1635 120.9319 118.9887 119.7607 121.2506 120.1792 119.5992 120.2189 120.205 119.6329 120.1605 120.8268 119.3545 119.8186 121.0198 119.4569 119.5234 119.8833 120.0778 120.0386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.1219 179.9193 -179.5437 0.0838 71.1724 -53.2303 -170.7297 -177.2472 3.1653 -68.3093 112.9876 114.9842 -63.7189 -179.6124 0.6527 -2.886 177.3791 113.5946 -6.6181 -125.995 -63.2838 176.5036 57.1267 -0.0884 179.8476 -0.0151 179.5658 -179.8722 0.3291 -1.183 179.0183 179.2722 -0.9591 0.5699 -179.6614 19.8272 142.8343 -95.2255 -160.4328 -37.4258 84.5145 0.1479 -179.7921 -179.8899 0.1701 179.831 -0.1301 -0.1232 179.9157 179.9562 -0.0328 -0.1102 179.9008 0.9642 -179.6245 -179.2392 0.1722 0.2651 179.809 -179.5011 0.0428 0.0207 -179.9721 179.9819 -0.0109 0.0115 -179.9799 -179.9997 0.0089 -0.1369 179.672 -179.5446 0.2644 -0.481 179.71 179.9776 0.1686 0.0346 -179.9741 -179.9727 0.0187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00202 0.00425 0.00591 0.00682 0.01446 0.01701 0.01704 0.01739 0.01761 0.01854 0.01896 0.01967 0.02244 0.02296 0.02372 0.02403 0.02495 0.02595 0.02654 0.02740 0.02858 0.02888 0.02921 0.02998 0.03358 0.04112 0.04528 0.05576 0.05943 0.05996 0.06980 0.09851 0.10691 0.10713 0.11131 0.11235 0.11578 0.12076 0.12129 0.12143 0.12448 0.12644 0.13837 0.15256 0.16933 0.17354 0.17681 0.18306 0.18351 0.18547 0.19101 0.19206 0.19231 0.19419 0.20964 0.21570 0.22028 0.22201 0.23154 0.24565 0.25163 0.25603 0.28662 0.29550 0.30464 0.32384 0.33470 0.33785 0.34459 0.34740 0.35262 0.35368 0.35522 0.35590 0.35676 0.35834 0.35869 0.35877 0.35952 0.35988 0.36233 0.36532 0.36986 0.39565 0.39806 0.40920 0.41855 0.42965 0.43140 0.45776 0.46150 0.46286 0.46305 0.49944 0.50511 0.51412 0.60297 0.72416 Angle between quadratic step and forces= 74.14 degrees. 1 2 0.00062125 0.00000019 0.00000007 0.00000002 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 3.33339 3.34464 2.72100 2.52416 2.33847 2.71628 2.55022 2.78202 2.63503 2.43340 2.63600 2.63912 2.89274 2.05749 2.05775 2.66915 2.63094 2.64025 2.06351 2.05465 2.06231 2.63566 2.04774 2.63197 2.04805 2.63372 2.04693 2.62994 2.04770 2.63503 2.04824 2.63863 2.04834 2.64942 2.04781 2.04811 2.04833 1.52831 2.03239 2.15043 2.07131 2.06008 1.92275 2.09982 2.08230 2.10083 2.13295 2.10114 2.04909 1.92533 1.91844 1.83016 1.96049 1.91546 1.90946 1.90836 2.24700 2.12783 2.01419 2.18605 2.08295 1.93196 1.89384 1.92063 1.91157 1.90048 1.90519 2.08887 2.08834 2.10597 2.08863 2.08764 2.10691 2.01922 2.05117 2.21277 2.05782 2.11470 2.11066 2.07674 2.09022 2.11622 2.09752 2.08740 2.09822 2.09797 2.08799 2.09720 2.10883 2.08313 2.09123 2.11219 2.08492 2.08608 2.09236 2.09575 2.09507 -0.00213 3.14018 -3.13363 0.00146 1.24219 -0.92904 -2.97980 -3.09355 0.05524 -1.19222 1.97201 2.00685 -1.11210 -3.13483 0.01139 -0.05037 3.09585 1.98260 -0.11551 -2.19903 -1.10451 3.08057 0.99705 -0.00154 3.13893 -0.00026 3.13401 -3.13936 0.00574 -0.02065 3.12446 3.12889 -0.01674 0.00995 -3.13568 0.34605 2.49293 -1.66200 -2.80008 -0.65320 1.47506 0.00258 -3.13796 -3.13967 0.00297 3.13864 -0.00227 -0.00215 3.14012 3.14083 -0.00057 -0.00192 3.13986 0.01683 -3.13504 -3.12831 0.00301 0.00463 3.13826 -3.13288 0.00075 0.00036 -3.14111 3.14128 -0.00019 0.00020 -3.14124 -3.14159 0.00016 -0.00239 3.13587 -3.13364 0.00461 -0.00839 3.13653 3.14120 0.00294 0.00060 -3.14114 -3.14112 0.00033 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00012 -0.00006 -0.00000 0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00004 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00010 0.00004 -0.00015 -0.00011 -0.00045 -0.00039 -0.00039 0.00050 0.00044 0.00079 0.00087 -0.00030 -0.00021 -0.00062 -0.00077 0.00046 0.00031 0.00057 0.00061 0.00058 -0.00046 -0.00042 -0.00045 0.00000 -0.00004 0.00008 0.00013 0.00006 0.00005 -0.00003 -0.00004 -0.00005 -0.00004 0.00004 0.00004 0.00050 0.00044 0.00052 0.00065 0.00058 0.00066 -0.00008 -0.00004 -0.00003 0.00001 0.00006 0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00012 -0.00006 -0.00000 0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00004 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00010 0.00004 -0.00015 -0.00011 -0.00045 -0.00039 -0.00039 0.00050 0.00044 0.00079 0.00087 -0.00030 -0.00021 -0.00062 -0.00077 0.00046 0.00031 0.00057 0.00061 0.00058 -0.00046 -0.00042 -0.00045 0.00000 -0.00004 0.00008 0.00013 0.00006 0.00005 -0.00003 -0.00004 -0.00005 -0.00004 0.00004 0.00004 0.00050 0.00044 0.00052 0.00065 0.00058 0.00066 -0.00008 -0.00004 -0.00003 0.00001 0.00006 0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 3.33338 3.34466 2.72105 2.52415 2.33850 2.71626 2.55021 2.78202 2.63503 2.43341 2.63600 2.63913 2.89274 2.05750 2.05774 2.66917 2.63095 2.64026 2.06351 2.05465 2.06231 2.63567 2.04775 2.63197 2.04805 2.63373 2.04693 2.62994 2.04770 2.63504 2.04825 2.63864 2.04834 2.64942 2.04781 2.04811 2.04833 1.52832 2.03238 2.15055 2.07124 2.06008 1.92276 2.09989 2.08225 2.10082 2.13294 2.10110 2.04914 1.92529 1.91842 1.83013 1.96047 1.91554 1.90948 1.90836 2.24701 2.12782 2.01418 2.18604 2.08296 1.93195 1.89385 1.92063 1.91154 1.90049 1.90521 2.08888 2.08836 2.10595 2.08864 2.08764 2.10690 2.01923 2.05116 2.21277 2.05783 2.11471 2.11065 2.07675 2.09022 2.11622 2.09753 2.08739 2.09822 2.09797 2.08798 2.09720 2.10883 2.08313 2.09123 2.11219 2.08492 2.08608 2.09235 2.09575 2.09508 -0.00203 3.14023 -3.13378 0.00136 1.24175 -0.92943 -2.98019 -3.09305 0.05569 -1.19144 1.97288 2.00655 -1.11232 -3.13545 0.01063 -0.04991 3.09616 1.98317 -0.11489 -2.19845 -1.10497 3.08015 0.99660 -0.00154 3.13889 -0.00018 3.13415 -3.13930 0.00579 -0.02068 3.12442 3.12884 -0.01678 0.00999 -3.13564 0.34655 2.49337 -1.66148 -2.79944 -0.65262 1.47572 0.00250 -3.13800 -3.13970 0.00298 3.13871 -0.00223 -0.00215 3.14010 3.14086 -0.00056 -0.00194 3.13983 0.01682 -3.13503 -3.12831 0.00303 0.00461 3.13826 -3.13290 0.00074 0.00035 -3.14112 3.14129 -0.00018 0.00021 -3.14123 -3.14157 0.00018 -0.00236 3.13587 -3.13363 0.00460 -0.00842 3.13654 3.14117 0.00293 0.00061 -3.14114 -3.14110 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002249 0.000621 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.783767e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1702.7824752940 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 -0.0330290223 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.639444 0.000000 4.337530 2.703384 0.000000 5.771127 3.652318 2.265556 0.000000 2.626245 2.345669 3.337424 3.855595 0.000000 6.471968 4.223854 3.588953 1.437392 4.354693 0.000000 4.575419 2.438623 1.237465 1.349516 3.081448 2.451976 0.000000 3.980565 1.439892 2.406435 2.462940 2.760870 2.845691 1.530771 0.000000 1.763952 3.737469 4.945332 6.078269 2.372602 6.714867 5.123667 4.764682 0.000000 2.599393 3.500561 4.398423 5.091168 1.394400 5.616754 4.361617 4.137126 1.412452 0.000000 6.657228 4.830831 2.713419 1.472183 4.760548 2.502867 2.419921 3.821529 6.802190 5.798640 0.000000 7.059352 4.565753 4.320073 2.456772 5.235243 1.394909 3.165041 3.134305 7.553567 6.575722 3.541548 0.000000 6.956697 5.028460 4.531656 2.445752 4.529928 1.396561 3.465884 3.791392 6.863836 5.599007 3.122966 2.421965 0.000000 1.769909 1.335728 3.092780 4.101407 1.287702 4.710637 2.994722 2.360219 2.445181 2.200116 5.120222 5.340982 5.209180 0.000000 2.850216 5.109839 6.196391 7.367713 3.674829 8.010571 6.456600 6.155942 1.392231 2.452049 7.982912 8.900254 8.050935 3.834117 0.000000 3.936646 4.781740 5.321884 5.688695 2.478966 6.100943 5.233101 5.188011 2.425132 1.397162 6.206719 7.197911 5.773974 3.537750 2.833404 0.000000 8.003450 5.580010 5.663494 3.730577 6.102072 2.412041 4.469797 4.208650 8.414279 7.384090 4.729859 1.394732 2.791769 6.294724 9.727526 7.893493 0.000000 7.920592 5.969625 5.826570 3.721665 5.517454 2.411609 4.688282 4.722013 7.810242 6.539088 4.420859 2.791234 1.392779 6.190418 8.966807 6.631505 2.415399 0.000000 4.087965 6.038242 6.861227 7.769000 4.180972 8.333091 7.051527 6.883242 2.386820 2.791401 8.261429 9.345857 8.149059 4.706965 1.393707 2.431769 10.096229 9.010326 0.000000 4.510445 5.901785 6.485910 7.034541 3.718176 7.488723 6.528534 6.474609 2.763852 2.402831 7.466937 8.588069 7.128138 4.588729 2.431189 1.391705 9.268914 7.946121 1.402011 0.000000 8.399154 6.209371 6.304105 4.223880 6.227978 2.786563 5.097067 4.895718 8.533430 7.370775 5.088235 2.417637 2.417910 6.674851 9.760913 7.644565 1.394400 1.396305 9.945612 8.981255 0.000000 4.305699 2.080123 3.236361 2.667435 2.630780 2.558026 2.189759 1.088779 4.807361 3.986485 4.095169 2.893149 3.193986 2.607670 6.165425 4.871238 3.703595 3.949446 6.747283 6.199622 4.165266 0.000000 4.649574 2.015753 2.960233 2.932669 3.804438 3.145795 2.157643 1.088917 5.664881 5.159404 4.282390 2.954989 4.286310 3.221403 7.053913 6.251953 3.992203 5.059199 7.866497 7.521446 4.937813 1.777342 0.000000 6.384779 4.953787 2.779117 2.120332 4.441856 3.186906 2.753159 4.172487 6.299574 5.274460 1.091963 4.403268 3.491521 4.963808 7.372404 5.535338 5.541526 4.846600 7.538794 6.714097 5.725677 4.406579 4.837508 0.000000 7.605886 5.699182 3.772357 2.089443 5.535012 2.521083 3.308175 4.552192 7.667277 6.563806 1.087272 3.485791 2.871466 6.000246 8.832685 6.832628 4.463670 3.995894 9.011445 8.104168 4.674079 4.648030 4.935374 1.779931 0.000000 6.926003 5.075844 2.656956 2.111785 5.364920 3.254590 2.701314 4.161046 7.261206 6.411365 1.091325 4.012045 4.101032 5.510642 8.446082 6.945296 5.284038 5.346251 8.836705 8.162667 5.846330 4.664276 4.445900 1.776223 1.775387 0.000000 7.003099 4.395457 4.106455 2.673273 5.515852 2.148411 3.087399 3.031159 7.728334 6.900543 3.731361 1.083619 3.400283 5.378803 9.107809 7.682972 2.158948 3.874771 9.691324 9.058158 3.403299 3.128363 2.530804 4.677730 3.842128 3.915780 0.000000 6.809635 5.205668 4.488398 2.654066 4.259860 2.149605 3.610200 4.146190 6.480353 5.144100 2.999981 3.399939 1.083783 5.135818 7.570736 5.121143 3.875500 2.157888 7.530522 6.427124 3.404308 3.601708 4.839791 3.024090 2.807357 4.078532 4.288410 0.000000 3.089498 5.620472 6.817953 8.179372 4.534101 8.871832 7.168940 6.806720 2.161569 3.436023 8.809117 9.691662 9.005041 4.446945 1.083188 3.916593 10.545931 9.928157 2.160484 3.416611 10.658123 6.907355 7.620654 8.225373 9.707348 9.187213 9.815027 8.569794 0.000000 4.746321 5.080586 5.353235 5.306883 2.746981 5.576696 5.108909 5.186457 3.408727 2.151568 5.750911 6.745280 5.049440 3.985514 3.916991 1.083598 7.356342 5.851587 3.419179 2.162342 6.966541 4.738735 6.259111 5.076584 6.236174 6.601719 7.351058 4.306276 5.000177 0.000000 8.621835 6.132007 6.381663 4.601939 6.923146 3.392626 5.220325 4.816670 9.176425 8.230053 5.607087 2.147897 3.875643 6.976513 10.507744 8.818833 1.083884 3.399567 10.952120 10.186475 2.154185 4.391301 4.379538 6.486022 5.350563 6.032340 2.482751 4.959361 11.275079 8.333397 0.000000 8.481258 6.750740 6.637927 4.590187 5.983868 3.392820 5.550660 5.597800 8.167771 6.837761 5.141762 3.875166 2.146543 6.805395 9.221858 6.716659 3.398934 1.083936 9.108685 7.949439 2.155325 4.754260 6.028490 5.408471 4.650294 6.132131 4.958684 2.482335 10.224821 5.835090 4.297451 0.000000 4.984998 7.078953 7.878320 8.826146 5.264449 9.397038 8.114869 7.959496 3.371703 3.874984 9.265557 10.422877 9.172477 5.754706 2.144169 3.407985 11.157384 10.009996 1.083655 2.156595 10.969804 7.825173 8.933872 8.499742 10.006809 9.829627 10.774739 8.517995 2.481755 4.309020 12.015839 10.054589 0.000000 5.592853 6.874833 7.297360 7.663920 4.612596 8.046799 7.303543 7.331328 3.847599 3.385291 7.988547 9.202358 7.524990 5.585399 3.406343 2.143598 9.810434 8.268669 2.153570 1.083815 9.388792 6.981749 8.395113 7.177415 8.529352 8.742062 9.756042 6.737019 4.304240 2.486901 10.763592 8.136837 2.474948 0.000000 9.266168 7.126929 7.374343 5.307804 7.118630 3.870490 6.159368 5.858845 9.368664 8.207330 6.142068 3.399765 3.399376 7.578106 10.561050 8.418009 2.152728 2.154027 10.702356 9.715433 1.083929 5.073054 5.848374 6.766333 5.663675 6.896246 4.300022 4.300342 11.459610 7.712824 2.483168 2.483498 11.702671 10.070513 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:-2.9827,-1.6758,-.8442;-.3542,-1.9078,-.9058;.5634,-1.9697,1.6364;2.2877,-.5589,1.225;-1.2152,.1621,-.2158;3.1078,.1852,.3086;1.2622,-1.3424,.8305;.9871,-1.4391,-.6723;-3.5712,-.0958,-.3259;-2.4709,.7407,-.0348;2.5279,-.409,2.6697;3.9689,-.4794,-.5646;3.0533,1.5807,.3207;-1.3409,-1.0534,-.6219;-4.8854,.3443,-.1943;-2.7012,2.0479,.4016;4.7607,.2558,-1.4466;3.856,2.3096,-.5535;-5.095,1.6515,.2414;-4.0129,2.4928,.5361;4.7071,1.6491,-1.4419;1.1427,-.4903,-1.1832;1.6294,-2.1984,-1.1158;1.6771,.0746,3.1542;3.4192,.1975,2.8103;2.6849,-1.3877,3.1263;4.0134,-1.562,-.5531;2.3838,2.0846,1.0081;-5.7202,-.3072,-.4222;-1.862,2.6949,.6283;5.4249,-.2623,-2.1287;3.811,3.3925,-.5458;-6.1087,2.0183,.3526;-4.2003,3.5055,.8738;5.3271,2.219,-2.1243; 0.5366877 0.1541063 0.1407051 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= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-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 -1276.59241405126 -1276.59241405 1 1.272311141570e+03 -6.399100487846e+03 2.147437916194e+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= 78.3553, EpsInf= 1.7778) 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. 10830 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= 790000000 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= 3.10D+02 8.08D+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= 5.57D+01 1.17D+00. 105 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 6.50D-01 9.68D-02. 105 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.77D-03 3.85D-03. 105 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 6.13D-06 1.64D-04. 98 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.24D-08 9.10D-06. 46 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 2.20D-11 3.05D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 3.25D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 672 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.093 -5.795 365.601 -40.956 24.875 252.501 381.763 -0.835 406.855 -43.413 34.175 267.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61854.400S 2024-09-20T20:01:28.000 -88.89072 -19.19205 -19.10868 -14.36343 -14.32451 -10.30852 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18327 -10.18294 -10.18168 -10.18158 -10.18148 -10.18002 -10.17977 -10.17923 -7.97700 -5.94013 -5.93679 -5.93196 -1.11748 -1.05622 -0.97433 -0.95960 -0.86115 -0.86103 -0.81635 -0.77627 -0.75818 -0.75741 -0.75283 -0.73229 -0.70034 -0.63955 -0.62696 -0.61837 -0.60942 -0.59428 -0.56231 -0.54278 -0.52666 -0.52153 -0.50522 -0.49634 -0.48528 -0.48164 -0.46618 -0.46163 -0.44801 -0.44572 -0.44273 -0.43073 -0.42911 -0.42700 -0.40700 -0.40408 -0.39648 -0.38614 -0.37951 -0.37202 -0.36504 -0.36418 -0.35581 -0.34916 -0.32960 -0.31488 -0.30486 -0.29102 -0.28124 -0.26694 -0.25106 -0.24698 -0.23948 -0.03419 -0.03207 -0.02392 -0.02373 -0.01343 0.00096 0.00223 0.01146 0.01697 0.02060 0.02375 0.02743 0.03246 0.04080 0.04267 0.04651 0.04861 0.05127 0.05438 0.05969 0.06355 0.06738 0.07030 0.07369 0.07654 0.07948 0.08429 0.08967 0.09137 0.09262 0.10346 0.10489 0.10819 0.11136 0.11845 0.12169 0.12238 0.12695 0.12757 0.13261 0.13471 0.13672 0.14042 0.14178 0.14725 0.15211 0.15489 0.15737 0.15856 0.16420 0.16710 0.16953 0.17192 0.17479 0.17877 0.18286 0.18524 0.18679 0.18919 0.19101 0.19432 0.19842 0.19995 0.20268 0.20414 0.21173 0.21198 0.21483 0.21634 0.21779 0.22000 0.22393 0.22835 0.22883 0.23169 0.23441 0.23653 0.23902 0.24370 0.24466 0.24940 0.25047 0.25297 0.25687 0.25973 0.26364 0.26623 0.27103 0.27809 0.28012 0.28761 0.29035 0.29319 0.29720 0.29788 0.30469 0.30902 0.31027 0.31678 0.32195 0.32450 0.32806 0.33189 0.33319 0.33590 0.33756 0.34751 0.35001 0.35673 0.35873 0.36577 0.36615 0.36998 0.37472 0.38430 0.38601 0.39036 0.39300 0.40787 0.41582 0.41715 0.42808 0.43936 0.44536 0.46154 0.46542 0.47522 0.49346 0.50037 0.50368 0.51595 0.51865 0.52712 0.52980 0.53449 0.53805 0.54052 0.54117 0.55122 0.55882 0.56177 0.56722 0.57436 0.57567 0.58077 0.58532 0.59239 0.59307 0.59891 0.60983 0.61744 0.62216 0.63238 0.64002 0.64407 0.65352 0.66665 0.66844 0.67521 0.68089 0.68572 0.69362 0.69505 0.70235 0.70738 0.71026 0.71743 0.72146 0.72995 0.73402 0.73962 0.74270 0.74698 0.75763 0.76422 0.76682 0.77191 0.77912 0.78568 0.79309 0.80799 0.81354 0.81636 0.82296 0.82871 0.83190 0.83408 0.83998 0.84803 0.85221 0.85255 0.86268 0.86970 0.87843 0.88699 0.89954 0.90894 0.91401 0.91674 0.92808 0.93948 0.95076 0.95412 0.95966 0.96681 0.99048 0.99963 1.00181 1.00632 1.01207 1.02152 1.02570 1.03032 1.03359 1.04429 1.05587 1.06282 1.06985 1.08191 1.08468 1.09252 1.10061 1.12072 1.13211 1.13761 1.14896 1.15705 1.17030 1.18318 1.20586 1.22069 1.22827 1.25071 1.25748 1.27287 1.28464 1.29817 1.29973 1.30813 1.32975 1.33423 1.34770 1.39277 1.40538 1.41996 1.43423 1.43915 1.45636 1.47087 1.48184 1.49402 1.50103 1.50707 1.51453 1.52044 1.52724 1.54088 1.56213 1.56784 1.57199 1.57273 1.57465 1.57959 1.58963 1.60684 1.60947 1.62568 1.63915 1.64521 1.65337 1.65633 1.66047 1.66528 1.68048 1.68575 1.69309 1.70769 1.72760 1.73484 1.74310 1.74860 1.75312 1.75703 1.77197 1.77487 1.78652 1.79796 1.82414 1.83612 1.84734 1.87069 1.87581 1.87947 1.88837 1.89196 1.90063 1.90444 1.91526 1.91704 1.91964 1.92386 1.93414 1.94582 1.96058 1.96650 1.97063 1.98394 1.99220 2.00215 2.00459 2.01657 2.03001 2.03541 2.04279 2.04711 2.07239 2.07748 2.08602 2.09025 2.11131 2.12627 2.13806 2.15484 2.19051 2.20328 2.21416 2.23334 2.27009 2.28487 2.29938 2.32110 2.32668 2.35505 2.38643 2.40029 2.40368 2.40933 2.42415 2.42780 2.44058 2.45373 2.46007 2.49008 2.51317 2.53950 2.55144 2.55672 2.58985 2.59365 2.61118 2.62469 2.65438 2.65645 2.66444 2.67364 2.67819 2.69011 2.69802 2.70111 2.71714 2.72790 2.73301 2.73763 2.74678 2.76226 2.76822 2.77304 2.78103 2.78836 2.79238 2.79984 2.80194 2.81056 2.83363 2.83501 2.84407 2.86137 2.86617 2.87995 2.88992 2.89613 2.90404 2.91110 2.92353 2.93016 2.93418 2.94558 2.96514 2.98383 3.00083 3.02217 3.03903 3.04528 3.07573 3.08697 3.10756 3.13425 3.14984 3.17787 3.18604 3.20956 3.28194 3.32556 3.33563 3.35130 3.37081 3.38351 3.38865 3.40944 3.41795 3.46121 3.49226 3.50298 3.52893 3.54782 3.58070 3.59093 3.63858 3.65285 3.75802 3.78617 3.81469 3.84643 3.89163 3.90611 3.96418 3.98311 3.99483 4.01727 4.03164 4.03981 4.05749 4.06552 4.10664 4.15073 4.16428 4.17114 4.20794 4.49521 4.82967 4.84341 4.87821 5.00052 5.01569 5.04275 5.12416 5.24196 5.42707 5.75738 5.80424 7.99476 17.29240 17.52066 17.54510 23.57414 23.63365 23.82285 23.84526 23.90477 23.91849 23.94593 23.95167 23.96488 23.96803 24.03449 24.07258 24.08891 24.09336 24.17752 24.19199 35.59010 35.65440 49.92407 50.01911 189.16523 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 -0.199943 -0.088690 -0.463001 0.383698 0.126938 -1.006151 0.074326 -0.188069 1.668497 -1.452194 -0.229924 0.164009 0.526151 0.210206 -0.350297 -0.408597 -0.368558 -0.424433 -0.026283 -0.434614 -0.100435 0.245298 0.240986 0.191048 0.187996 0.188168 0.167332 0.175207 0.177162 0.164936 0.170531 0.170562 0.170254 0.169195 0.168690 -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 -0.199943 -0.088690 -0.463001 0.383698 0.126938 -1.006151 0.074326 0.298214 1.668497 -1.452194 0.337288 0.331341 0.701358 0.210206 -0.173135 -0.243661 -0.198028 -0.253871 0.143972 -0.265419 0.068254 -0.00000 1.79629328e+00 1.63092524e+00 -8.31276371e-01 3.64093111e+02 -5.79465952e+00 3.65600962e+02 -4.09557157e+01 2.48748253e+01 2.52501332e+02 -5.5421 -0.0020 -0.0002 0.0015 4.3544 4.8960 16.8227 26.7533 32.0797 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 16.1729 26.5675 31.8659 42.8909 53.6052 83.7327 110.1452 127.3343 153.0545 182.3768 191.1990 237.2604 267.8247 327.1306 343.4911 355.5232 387.8227 403.2185 420.9401 433.8816 435.5943 479.9500 503.2441 516.6019 556.1136 573.5439 590.6787 620.5056 631.5506 647.3642 680.4245 708.5024 709.0397 725.4878 755.0304 764.0362 783.4137 793.4324 853.4772 865.7635 902.3245 933.5252 941.6856 957.7939 995.8535 996.8615 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0.000026327 -0.000008204 -0.000003289 0.000003937 -0.000003049 -0.000001264 -0.000012491 0.000004387 0.000001814 -0.000007115 -0.000009579 -0.000005079 -0.000016410 0.000003525 0.000004136 -0.000005610 0.000010478 0.000005091 -0.000003198 -0.000005120 -0.000000609 -0.000006108 -0.000001074 -0.000005193 0.000001980 -0.000002896 0.000002555 0.000001552 -0.000002239 0.000000344 -0.000007178 0.000002644 0.000003540 0.000000870 0.000002631 0.000006390 -0.000000450 -0.000002151 -0.000000384 -0.000003793 -0.000000476 -0.000002696 0.000003021 0.000001182 -0.000001943 0.000000918 0.000002486 0.000000966 0.000000625 -0.000001298 0.000001449 0.000001481 -0.000000620 -0.000007226 0.000001558 0.000000291 0.000001565 0.000004278 0.000003089 -0.000000901 0.000001494 -0.000007091 0.000000468 0.000001529 -0.000006487 -0.000000565 0.000000538 -0.000002044 0.000000443 -0.000001698 0.000000260 -0.000001317 0.000000779 -0.000001234 -0.000002240 0.000000160 0.000001260 0.000003575 0.000000457 -0.000000198 -0.000000645 -0.000000209 0.000002462 -0.000002479 0.000001422 0.000000163 -0.000003953 0.000000184 0.000000867 0.000001029 0.000000494 -0.000000234 -0.000000911 -0.000000564 0.000002289 -0.000005353 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:1.444,3.0417,-.8341;-.8092,1.6715,-.9431;-1.6855,1.2556,1.5803;-2.226,-.9137,1.2131;1.08,.5343,-.1431;-2.4114,-2.0263,.322;-1.8465,.3122,.7957;-1.6227,.5073,-.706;2.831,2.1328,-.2328;2.4267,.8167,.0827;-2.3881,-1.1327,2.6598;-3.4636,-2.027,-.5938;-1.5439,-3.1178,.4016;.4795,1.5756,-.605;4.1451,2.56,-.0622;3.3671,-.0867,.5842;-3.6329,-3.1145,-1.4504;-1.726,-4.2065,-.4478;5.0688,1.6442,.4384;4.6819,.3351,.758;-2.767,-4.2051,-1.3783;-1.1677,-.3646,-1.1731;-2.5714,.7254,-1.1941;-1.4358,-1.0042,3.1786;-2.7539,-2.1444,2.817;-3.1106,-.4233,3.0669;-4.1393,-1.1808,-.6347;-.7338,-3.1067,1.1215;4.4421,3.5719,-.3094;3.0639,-1.0976,.83;-4.4473,-3.1109,-2.1657;-1.0505,-5.0521,-.3876;6.0981,1.9519,.5809;5.4176,-.3596,1.1462;-2.9034,-5.0518,-2.0413; Gaussian 16 20-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=Water) 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:1.444,3.0417,-.8341;-.8092,1.6715,-.9431;-1.6855,1.2556,1.5803;-2.226,-.9137,1.2131;1.08,.5343,-.1431;-2.4114,-2.0263,.322;-1.8465,.3122,.7957;-1.6227,.5073,-.706;2.831,2.1328,-.2328;2.4267,.8167,.0827;-2.3881,-1.1327,2.6598;-3.4636,-2.027,-.5938;-1.5439,-3.1178,.4016;.4795,1.5756,-.605;4.1451,2.56,-.0622;3.3671,-.0867,.5842;-3.6329,-3.1145,-1.4504;-1.726,-4.2065,-.4478;5.0688,1.6442,.4384;4.6819,.3351,.758;-2.767,-4.2051,-1.3783;-1.1677,-.3646,-1.1731;-2.5714,.7254,-1.1941;-1.4358,-1.0042,3.1786;-2.7539,-2.1444,2.817;-3.1106,-.4233,3.0669;-4.1393,-1.1808,-.6347;-.7338,-3.1067,1.1215;4.4421,3.5719,-.3094;3.0639,-1.0976,.83;-4.4473,-3.1109,-2.1657;-1.0505,-5.0521,-.3876;6.0981,1.9519,.5809;5.4176,-.3596,1.1462;-2.9034,-5.0518,-2.0413; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction mefenacet CONF6 water 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 1702.7824752940 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 -0.0330290223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.639444 0.000000 4.337530 2.703384 0.000000 5.771127 3.652318 2.265556 0.000000 2.626245 2.345669 3.337424 3.855595 0.000000 6.471968 4.223854 3.588953 1.437392 4.354693 0.000000 4.575419 2.438623 1.237465 1.349516 3.081448 2.451976 0.000000 3.980565 1.439892 2.406435 2.462940 2.760870 2.845691 1.530771 0.000000 1.763952 3.737469 4.945332 6.078269 2.372602 6.714867 5.123667 4.764682 0.000000 2.599393 3.500561 4.398423 5.091168 1.394400 5.616754 4.361617 4.137126 1.412452 0.000000 6.657228 4.830831 2.713419 1.472183 4.760548 2.502867 2.419921 3.821529 6.802190 5.798640 0.000000 7.059352 4.565753 4.320073 2.456772 5.235243 1.394909 3.165041 3.134305 7.553567 6.575722 3.541548 0.000000 6.956697 5.028460 4.531656 2.445752 4.529928 1.396561 3.465884 3.791392 6.863836 5.599007 3.122966 2.421965 0.000000 1.769909 1.335728 3.092780 4.101407 1.287702 4.710637 2.994722 2.360219 2.445181 2.200116 5.120222 5.340982 5.209180 0.000000 2.850216 5.109839 6.196391 7.367713 3.674829 8.010571 6.456600 6.155942 1.392231 2.452049 7.982912 8.900254 8.050935 3.834117 0.000000 3.936646 4.781740 5.321884 5.688695 2.478966 6.100943 5.233101 5.188011 2.425132 1.397162 6.206719 7.197911 5.773974 3.537750 2.833404 0.000000 8.003450 5.580010 5.663494 3.730577 6.102072 2.412041 4.469797 4.208650 8.414279 7.384090 4.729859 1.394732 2.791769 6.294724 9.727526 7.893493 0.000000 7.920592 5.969625 5.826570 3.721665 5.517454 2.411609 4.688282 4.722013 7.810242 6.539088 4.420859 2.791234 1.392779 6.190418 8.966807 6.631505 2.415399 0.000000 4.087965 6.038242 6.861227 7.769000 4.180972 8.333091 7.051527 6.883242 2.386820 2.791401 8.261429 9.345857 8.149059 4.706965 1.393707 2.431769 10.096229 9.010326 0.000000 4.510445 5.901785 6.485910 7.034541 3.718176 7.488723 6.528534 6.474609 2.763852 2.402831 7.466937 8.588069 7.128138 4.588729 2.431189 1.391705 9.268914 7.946121 1.402011 0.000000 8.399154 6.209371 6.304105 4.223880 6.227978 2.786563 5.097067 4.895718 8.533430 7.370775 5.088235 2.417637 2.417910 6.674851 9.760913 7.644565 1.394400 1.396305 9.945612 8.981255 0.000000 4.305699 2.080123 3.236361 2.667435 2.630780 2.558026 2.189759 1.088779 4.807361 3.986485 4.095169 2.893149 3.193986 2.607670 6.165425 4.871238 3.703595 3.949446 6.747283 6.199622 4.165266 0.000000 4.649574 2.015753 2.960233 2.932669 3.804438 3.145795 2.157643 1.088917 5.664881 5.159404 4.282390 2.954989 4.286310 3.221403 7.053913 6.251953 3.992203 5.059199 7.866497 7.521446 4.937813 1.777342 0.000000 6.384779 4.953787 2.779117 2.120332 4.441856 3.186906 2.753159 4.172487 6.299574 5.274460 1.091963 4.403268 3.491521 4.963808 7.372404 5.535338 5.541526 4.846600 7.538794 6.714097 5.725677 4.406579 4.837508 0.000000 7.605886 5.699182 3.772357 2.089443 5.535012 2.521083 3.308175 4.552192 7.667277 6.563806 1.087272 3.485791 2.871466 6.000246 8.832685 6.832628 4.463670 3.995894 9.011445 8.104168 4.674079 4.648030 4.935374 1.779931 0.000000 6.926003 5.075844 2.656956 2.111785 5.364920 3.254590 2.701314 4.161046 7.261206 6.411365 1.091325 4.012045 4.101032 5.510642 8.446082 6.945296 5.284038 5.346251 8.836705 8.162667 5.846330 4.664276 4.445900 1.776223 1.775387 0.000000 7.003099 4.395457 4.106455 2.673273 5.515852 2.148411 3.087399 3.031159 7.728334 6.900543 3.731361 1.083619 3.400283 5.378803 9.107809 7.682972 2.158948 3.874771 9.691324 9.058158 3.403299 3.128363 2.530804 4.677730 3.842128 3.915780 0.000000 6.809635 5.205668 4.488398 2.654066 4.259860 2.149605 3.610200 4.146190 6.480353 5.144100 2.999981 3.399939 1.083783 5.135818 7.570736 5.121143 3.875500 2.157888 7.530522 6.427124 3.404308 3.601708 4.839791 3.024090 2.807357 4.078532 4.288410 0.000000 3.089498 5.620472 6.817953 8.179372 4.534101 8.871832 7.168940 6.806720 2.161569 3.436023 8.809117 9.691662 9.005041 4.446945 1.083188 3.916593 10.545931 9.928157 2.160484 3.416611 10.658123 6.907355 7.620654 8.225373 9.707348 9.187213 9.815027 8.569794 0.000000 4.746321 5.080586 5.353235 5.306883 2.746981 5.576696 5.108909 5.186457 3.408727 2.151568 5.750911 6.745280 5.049440 3.985514 3.916991 1.083598 7.356342 5.851587 3.419179 2.162342 6.966541 4.738735 6.259111 5.076584 6.236174 6.601719 7.351058 4.306276 5.000177 0.000000 8.621835 6.132007 6.381663 4.601939 6.923146 3.392626 5.220325 4.816670 9.176425 8.230053 5.607087 2.147897 3.875643 6.976513 10.507744 8.818833 1.083884 3.399567 10.952120 10.186475 2.154185 4.391301 4.379538 6.486022 5.350563 6.032340 2.482751 4.959361 11.275079 8.333397 0.000000 8.481258 6.750740 6.637927 4.590187 5.983868 3.392820 5.550660 5.597800 8.167771 6.837761 5.141762 3.875166 2.146543 6.805395 9.221858 6.716659 3.398934 1.083936 9.108685 7.949439 2.155325 4.754260 6.028490 5.408471 4.650294 6.132131 4.958684 2.482335 10.224821 5.835090 4.297451 0.000000 4.984998 7.078953 7.878320 8.826146 5.264449 9.397038 8.114869 7.959496 3.371703 3.874984 9.265557 10.422877 9.172477 5.754706 2.144169 3.407985 11.157384 10.009996 1.083655 2.156595 10.969804 7.825173 8.933872 8.499742 10.006809 9.829627 10.774739 8.517995 2.481755 4.309020 12.015839 10.054589 0.000000 5.592853 6.874833 7.297360 7.663920 4.612596 8.046799 7.303543 7.331328 3.847599 3.385291 7.988547 9.202358 7.524990 5.585399 3.406343 2.143598 9.810434 8.268669 2.153570 1.083815 9.388792 6.981749 8.395113 7.177415 8.529352 8.742062 9.756042 6.737019 4.304240 2.486901 10.763592 8.136837 2.474948 0.000000 9.266168 7.126929 7.374343 5.307804 7.118630 3.870490 6.159368 5.858845 9.368664 8.207330 6.142068 3.399765 3.399376 7.578106 10.561050 8.418009 2.152728 2.154027 10.702356 9.715433 1.083929 5.073054 5.848374 6.766333 5.663675 6.896246 4.300022 4.300342 11.459610 7.712824 2.483168 2.483498 11.702671 10.070513 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:-2.9827,-1.6758,-.8442;-.3542,-1.9078,-.9058;.5634,-1.9697,1.6364;2.2877,-.5589,1.225;-1.2152,.1621,-.2158;3.1078,.1852,.3086;1.2622,-1.3424,.8305;.9871,-1.4391,-.6723;-3.5712,-.0958,-.3259;-2.4709,.7407,-.0348;2.5279,-.409,2.6697;3.9689,-.4794,-.5646;3.0533,1.5807,.3207;-1.3409,-1.0534,-.6219;-4.8854,.3443,-.1943;-2.7012,2.0479,.4016;4.7607,.2558,-1.4466;3.856,2.3096,-.5535;-5.095,1.6515,.2414;-4.0129,2.4928,.5361;4.7071,1.6491,-1.4419;1.1427,-.4903,-1.1832;1.6294,-2.1984,-1.1158;1.6771,.0746,3.1542;3.4192,.1975,2.8103;2.6849,-1.3877,3.1263;4.0134,-1.562,-.5531;2.3838,2.0846,1.0081;-5.7202,-.3072,-.4222;-1.862,2.6949,.6283;5.4249,-.2623,-2.1287;3.811,3.3925,-.5458;-6.1087,2.0183,.3526;-4.2003,3.5055,.8738;5.3271,2.219,-2.1243; 0.5366877 0.1541063 0.1407051 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= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-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 -1276.59241405134 -1276.59241405 1 1.272311141383e+03 -6.399100487890e+03 2.147437916425e+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. PT609.600S 2024-09-20T20:02:50.000 -88.89072 -19.19205 -19.10868 -14.36343 -14.32451 -10.30852 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18327 -10.18294 -10.18168 -10.18158 -10.18148 -10.18002 -10.17977 -10.17923 -7.97700 -5.94013 -5.93679 -5.93196 -1.11748 -1.05622 -0.97433 -0.95960 -0.86115 -0.86103 -0.81635 -0.77627 -0.75818 -0.75741 -0.75283 -0.73229 -0.70034 -0.63955 -0.62696 -0.61837 -0.60942 -0.59428 -0.56231 -0.54278 -0.52666 -0.52153 -0.50522 -0.49634 -0.48528 -0.48164 -0.46618 -0.46163 -0.44801 -0.44572 -0.44273 -0.43073 -0.42911 -0.42700 -0.40700 -0.40408 -0.39648 -0.38614 -0.37951 -0.37202 -0.36504 -0.36418 -0.35581 -0.34916 -0.32960 -0.31488 -0.30486 -0.29102 -0.28124 -0.26694 -0.25106 -0.24698 -0.23948 -0.03419 -0.03207 -0.02392 -0.02373 -0.01343 0.00096 0.00223 0.01146 0.01697 0.02060 0.02375 0.02743 0.03246 0.04080 0.04267 0.04651 0.04861 0.05127 0.05438 0.05969 0.06355 0.06738 0.07030 0.07369 0.07654 0.07948 0.08429 0.08967 0.09137 0.09262 0.10346 0.10489 0.10819 0.11136 0.11845 0.12169 0.12238 0.12695 0.12757 0.13261 0.13471 0.13672 0.14042 0.14178 0.14725 0.15211 0.15489 0.15737 0.15856 0.16420 0.16710 0.16953 0.17192 0.17479 0.17877 0.18286 0.18524 0.18679 0.18919 0.19101 0.19432 0.19842 0.19995 0.20268 0.20414 0.21173 0.21198 0.21483 0.21634 0.21779 0.22000 0.22393 0.22835 0.22883 0.23169 0.23441 0.23653 0.23902 0.24370 0.24466 0.24940 0.25047 0.25297 0.25687 0.25973 0.26364 0.26623 0.27103 0.27809 0.28012 0.28761 0.29035 0.29319 0.29720 0.29788 0.30469 0.30902 0.31027 0.31678 0.32195 0.32450 0.32806 0.33189 0.33319 0.33590 0.33756 0.34751 0.35001 0.35673 0.35873 0.36577 0.36615 0.36998 0.37472 0.38430 0.38601 0.39036 0.39300 0.40787 0.41582 0.41715 0.42808 0.43936 0.44536 0.46154 0.46542 0.47522 0.49346 0.50037 0.50368 0.51595 0.51865 0.52712 0.52980 0.53449 0.53805 0.54052 0.54117 0.55122 0.55882 0.56177 0.56722 0.57436 0.57567 0.58077 0.58532 0.59239 0.59307 0.59891 0.60983 0.61744 0.62216 0.63238 0.64002 0.64407 0.65352 0.66665 0.66844 0.67521 0.68089 0.68572 0.69362 0.69505 0.70235 0.70738 0.71026 0.71743 0.72146 0.72995 0.73402 0.73962 0.74270 0.74698 0.75763 0.76422 0.76682 0.77191 0.77912 0.78568 0.79309 0.80799 0.81354 0.81636 0.82296 0.82871 0.83190 0.83408 0.83998 0.84803 0.85221 0.85255 0.86268 0.86970 0.87843 0.88699 0.89954 0.90894 0.91401 0.91674 0.92808 0.93948 0.95076 0.95412 0.95966 0.96681 0.99048 0.99963 1.00181 1.00632 1.01207 1.02152 1.02570 1.03032 1.03359 1.04429 1.05587 1.06282 1.06985 1.08191 1.08468 1.09252 1.10061 1.12072 1.13211 1.13761 1.14896 1.15705 1.17030 1.18318 1.20586 1.22069 1.22827 1.25071 1.25748 1.27287 1.28464 1.29817 1.29973 1.30813 1.32975 1.33423 1.34770 1.39277 1.40538 1.41996 1.43423 1.43915 1.45636 1.47087 1.48184 1.49402 1.50103 1.50707 1.51453 1.52044 1.52724 1.54088 1.56213 1.56784 1.57199 1.57273 1.57465 1.57959 1.58963 1.60684 1.60947 1.62568 1.63915 1.64521 1.65337 1.65633 1.66047 1.66528 1.68048 1.68575 1.69309 1.70769 1.72760 1.73484 1.74310 1.74860 1.75312 1.75703 1.77197 1.77487 1.78652 1.79796 1.82414 1.83612 1.84734 1.87069 1.87581 1.87947 1.88837 1.89196 1.90063 1.90444 1.91526 1.91704 1.91964 1.92386 1.93414 1.94582 1.96058 1.96650 1.97063 1.98394 1.99220 2.00215 2.00459 2.01657 2.03001 2.03541 2.04279 2.04711 2.07239 2.07748 2.08602 2.09025 2.11131 2.12627 2.13806 2.15484 2.19051 2.20328 2.21416 2.23334 2.27009 2.28487 2.29938 2.32110 2.32668 2.35505 2.38643 2.40029 2.40368 2.40933 2.42415 2.42780 2.44058 2.45373 2.46007 2.49008 2.51317 2.53950 2.55144 2.55672 2.58985 2.59365 2.61118 2.62469 2.65438 2.65645 2.66444 2.67364 2.67819 2.69011 2.69802 2.70111 2.71714 2.72790 2.73301 2.73763 2.74678 2.76226 2.76822 2.77304 2.78103 2.78836 2.79238 2.79984 2.80194 2.81056 2.83363 2.83501 2.84407 2.86137 2.86617 2.87995 2.88992 2.89613 2.90404 2.91110 2.92353 2.93016 2.93418 2.94558 2.96514 2.98383 3.00083 3.02217 3.03903 3.04528 3.07573 3.08697 3.10756 3.13425 3.14984 3.17787 3.18604 3.20956 3.28194 3.32556 3.33563 3.35130 3.37081 3.38351 3.38865 3.40944 3.41795 3.46121 3.49226 3.50298 3.52893 3.54782 3.58070 3.59093 3.63858 3.65285 3.75802 3.78617 3.81469 3.84643 3.89163 3.90611 3.96418 3.98311 3.99483 4.01727 4.03164 4.03981 4.05749 4.06552 4.10664 4.15073 4.16428 4.17114 4.20794 4.49521 4.82967 4.84341 4.87821 5.00052 5.01569 5.04275 5.12416 5.24196 5.42707 5.75738 5.80424 7.99476 17.29240 17.52066 17.54510 23.57414 23.63365 23.82285 23.84526 23.90477 23.91849 23.94593 23.95167 23.96488 23.96803 24.03449 24.07258 24.08891 24.09336 24.17752 24.19199 35.59010 35.65440 49.92407 50.01911 189.16523 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 -0.199943 -0.088691 -0.463001 0.383698 0.126938 -1.006151 0.074326 -0.188069 1.668497 -1.452194 -0.229924 0.164009 0.526151 0.210206 -0.350297 -0.408597 -0.368558 -0.424432 -0.026283 -0.434614 -0.100435 0.245298 0.240986 0.191048 0.187996 0.188168 0.167332 0.175207 0.177162 0.164936 0.170531 0.170562 0.170254 0.169195 0.168690 -0.00000 4.5657 4.1454 -2.1129 6.5188 -95.8578 -126.9094 -130.1825 -3.9506 -3.0334 10.2568 21.7921 -9.2595 -12.5326 -3.9506 -3.0334 10.2568 -35.5897 38.1058 8.4487 17.9842 5.1216 -26.3754 44.3823 5.7996 -10.0161 -10.2831 -7203.6646 -1704.4980 -973.1320 -74.7499 -175.2296 -18.2735 59.7229 40.7599 14.5206 -1466.9723 -1449.2615 -490.9356 11.0720 -63.8807 17.8125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction mefenacet CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5924141 RMSD=2.370e-09 Dipole=-0.4519391,-2.40198,-0.7770779 Quadrupole=10.4086038,-1.8957996,-8.5128043,10.5143675,6.7878278,-4.6253108 PG=C01 [X(C16H14N2O2S1)] 0 1.4440373794 3.0417436116 -0.8341434082 0 -0.8092053737 1.6714529771 -0.9430749303 0 -1.6855325264 1.2555524797 1.580288728 0 -2.2259695936 -0.9137396144 1.2130755016 0 1.0800129712 0.534337585 -0.1430826613 0 -2.4114351058 -2.0262866702 0.3220434088 0 -1.8465312743 0.3122403499 0.7957117158 0 -1.622726821 0.5072943802 -0.7059954708 0 2.8310360667 2.1328073577 -0.2328144087 0 2.4267274105 0.8167410696 0.0826601945 0 -2.388055284 -1.1326859488 2.6598356368 0 -3.4635914361 -2.0269694069 -0.5937835736 0 -1.5439369525 -3.1178443563 0.4016221625 0 0.4794759165 1.5755554646 -0.6050321228 0 4.1450868362 2.559959254 -0.0621688718 0 3.367050977 -0.0867359354 0.5842404688 0 -3.6329412102 -3.1145308471 -1.4504097365 0 -1.7260008378 -4.2065218068 -0.4477703606 0 5.0688272993 1.6442100784 0.4383576878 0 4.6818532211 0.3351129086 0.7579662561 0 -2.7670166787 -4.2050950107 -1.3783354461 0 -1.1676636675 -0.3646032842 -1.1730615013 0 -2.5713725715 0.7253990963 -1.1940946081 0 -1.4358139926 -1.0042132872 3.178597167 0 -2.7538615182 -2.1444445667 2.8169668559 0 -3.1106407806 -0.4233209006 3.0668510462 0 -4.1392974867 -1.1808138952 -0.6346890304 0 -0.7338232684 -3.1067228759 1.1214671254 0 4.4421371672 3.5718598071 -0.3093836573 0 3.0638769201 -1.0976055494 0.8300308089 0 -4.4473051407 -3.1109097414 -2.1656744097 0 -1.0504655292 -5.0520694524 -0.3876229965 0 6.0980627689 1.9518723855 0.5809308863 0 5.417596375 -0.3595691173 1.1462362102 0 -2.9033676946 -5.0517600376 -2.0412605897 Gaussian 16 20-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=Water) 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:1.444,3.0417,-.8341;-.8092,1.6715,-.9431;-1.6855,1.2556,1.5803;-2.226,-.9137,1.2131;1.08,.5343,-.1431;-2.4114,-2.0263,.322;-1.8465,.3122,.7957;-1.6227,.5073,-.706;2.831,2.1328,-.2328;2.4267,.8167,.0827;-2.3881,-1.1327,2.6598;-3.4636,-2.027,-.5938;-1.5439,-3.1178,.4016;.4795,1.5756,-.605;4.1451,2.56,-.0622;3.3671,-.0867,.5842;-3.6329,-3.1145,-1.4504;-1.726,-4.2065,-.4478;5.0688,1.6442,.4384;4.6819,.3351,.758;-2.767,-4.2051,-1.3783;-1.1677,-.3646,-1.1731;-2.5714,.7254,-1.1941;-1.4358,-1.0042,3.1786;-2.7539,-2.1444,2.817;-3.1106,-.4233,3.0669;-4.1393,-1.1808,-.6347;-.7338,-3.1067,1.1215;4.4421,3.5719,-.3094;3.0639,-1.0976,.83;-4.4473,-3.1109,-2.1657;-1.0505,-5.0521,-.3876;6.0981,1.9519,.5809;5.4176,-.3596,1.1462;-2.9034,-5.0518,-2.0413; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF6 water 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 1702.7824752940 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 -0.0330290223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.639444 0.000000 4.337530 2.703384 0.000000 5.771127 3.652318 2.265556 0.000000 2.626245 2.345669 3.337424 3.855595 0.000000 6.471968 4.223854 3.588953 1.437392 4.354693 0.000000 4.575419 2.438623 1.237465 1.349516 3.081448 2.451976 0.000000 3.980565 1.439892 2.406435 2.462940 2.760870 2.845691 1.530771 0.000000 1.763952 3.737469 4.945332 6.078269 2.372602 6.714867 5.123667 4.764682 0.000000 2.599393 3.500561 4.398423 5.091168 1.394400 5.616754 4.361617 4.137126 1.412452 0.000000 6.657228 4.830831 2.713419 1.472183 4.760548 2.502867 2.419921 3.821529 6.802190 5.798640 0.000000 7.059352 4.565753 4.320073 2.456772 5.235243 1.394909 3.165041 3.134305 7.553567 6.575722 3.541548 0.000000 6.956697 5.028460 4.531656 2.445752 4.529928 1.396561 3.465884 3.791392 6.863836 5.599007 3.122966 2.421965 0.000000 1.769909 1.335728 3.092780 4.101407 1.287702 4.710637 2.994722 2.360219 2.445181 2.200116 5.120222 5.340982 5.209180 0.000000 2.850216 5.109839 6.196391 7.367713 3.674829 8.010571 6.456600 6.155942 1.392231 2.452049 7.982912 8.900254 8.050935 3.834117 0.000000 3.936646 4.781740 5.321884 5.688695 2.478966 6.100943 5.233101 5.188011 2.425132 1.397162 6.206719 7.197911 5.773974 3.537750 2.833404 0.000000 8.003450 5.580010 5.663494 3.730577 6.102072 2.412041 4.469797 4.208650 8.414279 7.384090 4.729859 1.394732 2.791769 6.294724 9.727526 7.893493 0.000000 7.920592 5.969625 5.826570 3.721665 5.517454 2.411609 4.688282 4.722013 7.810242 6.539088 4.420859 2.791234 1.392779 6.190418 8.966807 6.631505 2.415399 0.000000 4.087965 6.038242 6.861227 7.769000 4.180972 8.333091 7.051527 6.883242 2.386820 2.791401 8.261429 9.345857 8.149059 4.706965 1.393707 2.431769 10.096229 9.010326 0.000000 4.510445 5.901785 6.485910 7.034541 3.718176 7.488723 6.528534 6.474609 2.763852 2.402831 7.466937 8.588069 7.128138 4.588729 2.431189 1.391705 9.268914 7.946121 1.402011 0.000000 8.399154 6.209371 6.304105 4.223880 6.227978 2.786563 5.097067 4.895718 8.533430 7.370775 5.088235 2.417637 2.417910 6.674851 9.760913 7.644565 1.394400 1.396305 9.945612 8.981255 0.000000 4.305699 2.080123 3.236361 2.667435 2.630780 2.558026 2.189759 1.088779 4.807361 3.986485 4.095169 2.893149 3.193986 2.607670 6.165425 4.871238 3.703595 3.949446 6.747283 6.199622 4.165266 0.000000 4.649574 2.015753 2.960233 2.932669 3.804438 3.145795 2.157643 1.088917 5.664881 5.159404 4.282390 2.954989 4.286310 3.221403 7.053913 6.251953 3.992203 5.059199 7.866497 7.521446 4.937813 1.777342 0.000000 6.384779 4.953787 2.779117 2.120332 4.441856 3.186906 2.753159 4.172487 6.299574 5.274460 1.091963 4.403268 3.491521 4.963808 7.372404 5.535338 5.541526 4.846600 7.538794 6.714097 5.725677 4.406579 4.837508 0.000000 7.605886 5.699182 3.772357 2.089443 5.535012 2.521083 3.308175 4.552192 7.667277 6.563806 1.087272 3.485791 2.871466 6.000246 8.832685 6.832628 4.463670 3.995894 9.011445 8.104168 4.674079 4.648030 4.935374 1.779931 0.000000 6.926003 5.075844 2.656956 2.111785 5.364920 3.254590 2.701314 4.161046 7.261206 6.411365 1.091325 4.012045 4.101032 5.510642 8.446082 6.945296 5.284038 5.346251 8.836705 8.162667 5.846330 4.664276 4.445900 1.776223 1.775387 0.000000 7.003099 4.395457 4.106455 2.673273 5.515852 2.148411 3.087399 3.031159 7.728334 6.900543 3.731361 1.083619 3.400283 5.378803 9.107809 7.682972 2.158948 3.874771 9.691324 9.058158 3.403299 3.128363 2.530804 4.677730 3.842128 3.915780 0.000000 6.809635 5.205668 4.488398 2.654066 4.259860 2.149605 3.610200 4.146190 6.480353 5.144100 2.999981 3.399939 1.083783 5.135818 7.570736 5.121143 3.875500 2.157888 7.530522 6.427124 3.404308 3.601708 4.839791 3.024090 2.807357 4.078532 4.288410 0.000000 3.089498 5.620472 6.817953 8.179372 4.534101 8.871832 7.168940 6.806720 2.161569 3.436023 8.809117 9.691662 9.005041 4.446945 1.083188 3.916593 10.545931 9.928157 2.160484 3.416611 10.658123 6.907355 7.620654 8.225373 9.707348 9.187213 9.815027 8.569794 0.000000 4.746321 5.080586 5.353235 5.306883 2.746981 5.576696 5.108909 5.186457 3.408727 2.151568 5.750911 6.745280 5.049440 3.985514 3.916991 1.083598 7.356342 5.851587 3.419179 2.162342 6.966541 4.738735 6.259111 5.076584 6.236174 6.601719 7.351058 4.306276 5.000177 0.000000 8.621835 6.132007 6.381663 4.601939 6.923146 3.392626 5.220325 4.816670 9.176425 8.230053 5.607087 2.147897 3.875643 6.976513 10.507744 8.818833 1.083884 3.399567 10.952120 10.186475 2.154185 4.391301 4.379538 6.486022 5.350563 6.032340 2.482751 4.959361 11.275079 8.333397 0.000000 8.481258 6.750740 6.637927 4.590187 5.983868 3.392820 5.550660 5.597800 8.167771 6.837761 5.141762 3.875166 2.146543 6.805395 9.221858 6.716659 3.398934 1.083936 9.108685 7.949439 2.155325 4.754260 6.028490 5.408471 4.650294 6.132131 4.958684 2.482335 10.224821 5.835090 4.297451 0.000000 4.984998 7.078953 7.878320 8.826146 5.264449 9.397038 8.114869 7.959496 3.371703 3.874984 9.265557 10.422877 9.172477 5.754706 2.144169 3.407985 11.157384 10.009996 1.083655 2.156595 10.969804 7.825173 8.933872 8.499742 10.006809 9.829627 10.774739 8.517995 2.481755 4.309020 12.015839 10.054589 0.000000 5.592853 6.874833 7.297360 7.663920 4.612596 8.046799 7.303543 7.331328 3.847599 3.385291 7.988547 9.202358 7.524990 5.585399 3.406343 2.143598 9.810434 8.268669 2.153570 1.083815 9.388792 6.981749 8.395113 7.177415 8.529352 8.742062 9.756042 6.737019 4.304240 2.486901 10.763592 8.136837 2.474948 0.000000 9.266168 7.126929 7.374343 5.307804 7.118630 3.870490 6.159368 5.858845 9.368664 8.207330 6.142068 3.399765 3.399376 7.578106 10.561050 8.418009 2.152728 2.154027 10.702356 9.715433 1.083929 5.073054 5.848374 6.766333 5.663675 6.896246 4.300022 4.300342 11.459610 7.712824 2.483168 2.483498 11.702671 10.070513 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:-2.9827,-1.6758,-.8442;-.3542,-1.9078,-.9058;.5634,-1.9697,1.6364;2.2877,-.5589,1.225;-1.2152,.1621,-.2158;3.1078,.1852,.3086;1.2622,-1.3424,.8305;.9871,-1.4391,-.6723;-3.5712,-.0958,-.3259;-2.4709,.7407,-.0348;2.5279,-.409,2.6697;3.9689,-.4794,-.5646;3.0533,1.5807,.3207;-1.3409,-1.0534,-.6219;-4.8854,.3443,-.1943;-2.7012,2.0479,.4016;4.7607,.2558,-1.4466;3.856,2.3096,-.5535;-5.095,1.6515,.2414;-4.0129,2.4928,.5361;4.7071,1.6491,-1.4419;1.1427,-.4903,-1.1832;1.6294,-2.1984,-1.1158;1.6771,.0746,3.1542;3.4192,.1975,2.8103;2.6849,-1.3877,3.1263;4.0134,-1.562,-.5531;2.3838,2.0846,1.0081;-5.7202,-.3072,-.4222;-1.862,2.6949,.6283;5.4249,-.2623,-2.1287;3.811,3.3925,-.5458;-6.1087,2.0183,.3526;-4.2003,3.5055,.8738;5.3271,2.219,-2.1243; 0.5366877 0.1541063 0.1407051 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= 1.17D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.28D-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 -1276.59241405133 -1276.59241405 1 1.272311141383e+03 -6.399100487890e+03 2.147437916425e+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 4.8157 257.46 0.0148 0.000 77 79 0.47168 77 82 0.14353 78 79 0.22135 78 81 -0.16826 78 82 -0.40491 -1276.41543996 2 Singlet-A 5.0661 244.73 0.2321 0.000 76 80 -0.14197 77 79 -0.16719 77 82 0.17596 78 79 0.59568 78 82 0.18124 3 Singlet-A 5.1131 242.48 0.0157 0.000 75 80 -0.19242 76 80 -0.18667 76 81 0.21436 78 79 -0.10748 78 80 0.57128 4 Singlet-A 5.1476 240.86 0.0007 0.000 75 80 -0.10150 76 81 0.10834 77 83 0.25825 78 80 -0.14128 78 81 -0.14930 78 83 0.57588 5 Singlet-A 5.1600 240.28 0.0068 0.000 75 80 0.27885 76 80 0.26324 76 81 -0.32994 76 82 0.13346 77 83 0.10872 78 80 0.35976 78 83 0.21903 6 Singlet-A 5.3123 233.39 0.1762 0.000 73 80 0.12025 74 80 -0.11111 75 80 -0.17158 76 80 0.54218 76 81 0.29262 76 82 -0.11256 7 Singlet-A 5.3314 232.55 0.0007 0.000 77 81 -0.12576 77 83 0.60971 78 81 0.11781 78 83 -0.27170 8 Singlet-A 5.3863 230.18 0.0007 0.000 76 79 0.68293 77 79 -0.10499 9 Singlet-A 5.4128 229.06 0.0042 0.000 76 80 0.11271 77 80 0.68944 10 Singlet-A 5.4442 227.74 0.0004 0.000 76 81 0.10685 78 81 0.61868 78 82 -0.24293 78 83 0.18281 PT25384.200S 2024-09-20T20:58:21.000 -88.89072 -19.19205 -19.10868 -14.36343 -14.32451 -10.30852 -10.29115 -10.24533 -10.22448 -10.22150 -10.21816 -10.19851 -10.18820 -10.18327 -10.18294 -10.18168 -10.18158 -10.18148 -10.18002 -10.17977 -10.17923 -7.97700 -5.94013 -5.93679 -5.93196 -1.11748 -1.05622 -0.97433 -0.95960 -0.86115 -0.86103 -0.81635 -0.77627 -0.75818 -0.75741 -0.75283 -0.73229 -0.70034 -0.63955 -0.62696 -0.61837 -0.60942 -0.59428 -0.56231 -0.54278 -0.52666 -0.52153 -0.50522 -0.49634 -0.48528 -0.48164 -0.46618 -0.46163 -0.44801 -0.44572 -0.44273 -0.43073 -0.42911 -0.42700 -0.40700 -0.40408 -0.39648 -0.38614 -0.37951 -0.37202 -0.36504 -0.36418 -0.35581 -0.34916 -0.32960 -0.31488 -0.30486 -0.29102 -0.28124 -0.26694 -0.25106 -0.24698 -0.23948 -0.03419 -0.03207 -0.02392 -0.02373 -0.01343 0.00096 0.00223 0.01146 0.01697 0.02060 0.02375 0.02743 0.03246 0.04080 0.04267 0.04651 0.04861 0.05127 0.05438 0.05969 0.06355 0.06738 0.07030 0.07369 0.07654 0.07948 0.08429 0.08967 0.09137 0.09262 0.10346 0.10489 0.10819 0.11136 0.11845 0.12169 0.12238 0.12695 0.12757 0.13261 0.13471 0.13672 0.14042 0.14178 0.14725 0.15211 0.15489 0.15737 0.15856 0.16420 0.16710 0.16953 0.17192 0.17479 0.17877 0.18286 0.18524 0.18679 0.18919 0.19101 0.19432 0.19842 0.19995 0.20268 0.20414 0.21173 0.21198 0.21483 0.21634 0.21779 0.22000 0.22393 0.22835 0.22883 0.23169 0.23441 0.23653 0.23902 0.24370 0.24466 0.24940 0.25047 0.25297 0.25687 0.25973 0.26364 0.26623 0.27103 0.27809 0.28012 0.28761 0.29035 0.29319 0.29720 0.29788 0.30469 0.30902 0.31027 0.31678 0.32195 0.32450 0.32806 0.33189 0.33319 0.33590 0.33756 0.34751 0.35001 0.35673 0.35873 0.36577 0.36615 0.36998 0.37472 0.38430 0.38601 0.39036 0.39300 0.40787 0.41582 0.41715 0.42808 0.43936 0.44536 0.46154 0.46542 0.47522 0.49346 0.50037 0.50368 0.51595 0.51865 0.52712 0.52980 0.53449 0.53805 0.54052 0.54117 0.55122 0.55882 0.56177 0.56722 0.57436 0.57567 0.58077 0.58532 0.59239 0.59307 0.59891 0.60983 0.61744 0.62216 0.63238 0.64002 0.64407 0.65352 0.66665 0.66844 0.67521 0.68089 0.68572 0.69362 0.69505 0.70235 0.70738 0.71026 0.71743 0.72146 0.72995 0.73402 0.73962 0.74270 0.74698 0.75763 0.76422 0.76682 0.77191 0.77912 0.78568 0.79309 0.80799 0.81354 0.81636 0.82296 0.82871 0.83190 0.83408 0.83998 0.84803 0.85221 0.85255 0.86268 0.86970 0.87843 0.88699 0.89954 0.90894 0.91401 0.91674 0.92808 0.93948 0.95076 0.95412 0.95966 0.96681 0.99048 0.99963 1.00181 1.00632 1.01207 1.02152 1.02570 1.03032 1.03359 1.04429 1.05587 1.06282 1.06985 1.08191 1.08468 1.09252 1.10061 1.12072 1.13211 1.13761 1.14896 1.15705 1.17030 1.18318 1.20586 1.22069 1.22827 1.25071 1.25748 1.27287 1.28464 1.29817 1.29973 1.30813 1.32975 1.33423 1.34770 1.39277 1.40538 1.41996 1.43423 1.43915 1.45636 1.47087 1.48184 1.49402 1.50103 1.50707 1.51453 1.52044 1.52724 1.54088 1.56213 1.56784 1.57199 1.57273 1.57465 1.57959 1.58963 1.60684 1.60947 1.62568 1.63915 1.64521 1.65337 1.65633 1.66047 1.66528 1.68048 1.68575 1.69309 1.70769 1.72760 1.73484 1.74310 1.74860 1.75312 1.75703 1.77197 1.77487 1.78652 1.79796 1.82414 1.83612 1.84734 1.87069 1.87581 1.87947 1.88837 1.89196 1.90063 1.90444 1.91526 1.91704 1.91964 1.92386 1.93414 1.94582 1.96058 1.96650 1.97063 1.98394 1.99220 2.00215 2.00459 2.01657 2.03001 2.03541 2.04279 2.04711 2.07239 2.07748 2.08602 2.09025 2.11131 2.12627 2.13806 2.15484 2.19051 2.20328 2.21416 2.23334 2.27009 2.28487 2.29938 2.32110 2.32668 2.35505 2.38643 2.40029 2.40368 2.40933 2.42415 2.42780 2.44058 2.45373 2.46007 2.49008 2.51317 2.53950 2.55144 2.55672 2.58985 2.59365 2.61118 2.62469 2.65438 2.65645 2.66444 2.67364 2.67819 2.69011 2.69802 2.70111 2.71714 2.72790 2.73301 2.73763 2.74678 2.76226 2.76822 2.77304 2.78103 2.78836 2.79238 2.79984 2.80194 2.81056 2.83363 2.83501 2.84407 2.86137 2.86617 2.87995 2.88992 2.89613 2.90404 2.91110 2.92353 2.93016 2.93418 2.94558 2.96514 2.98383 3.00083 3.02217 3.03903 3.04528 3.07573 3.08697 3.10756 3.13425 3.14984 3.17787 3.18604 3.20956 3.28194 3.32556 3.33563 3.35130 3.37081 3.38351 3.38865 3.40944 3.41795 3.46121 3.49226 3.50298 3.52893 3.54782 3.58070 3.59093 3.63858 3.65285 3.75802 3.78617 3.81469 3.84643 3.89163 3.90611 3.96418 3.98311 3.99483 4.01727 4.03164 4.03981 4.05749 4.06552 4.10664 4.15073 4.16428 4.17114 4.20794 4.49521 4.82967 4.84341 4.87821 5.00052 5.01569 5.04275 5.12416 5.24196 5.42707 5.75738 5.80424 7.99476 17.29240 17.52066 17.54510 23.57414 23.63365 23.82285 23.84526 23.90477 23.91849 23.94593 23.95167 23.96488 23.96803 24.03449 24.07258 24.08891 24.09336 24.17752 24.19199 35.59010 35.65440 49.92407 50.01911 189.16523 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 -0.199943 -0.088691 -0.463001 0.383698 0.126938 -1.006151 0.074326 -0.188069 1.668497 -1.452194 -0.229924 0.164009 0.526151 0.210206 -0.350297 -0.408597 -0.368558 -0.424432 -0.026282 -0.434614 -0.100435 0.245298 0.240986 0.191048 0.187996 0.188168 0.167332 0.175207 0.177162 0.164936 0.170531 0.170562 0.170254 0.169195 0.168690 -0.00000 4.5657 4.1454 -2.1129 6.5188 -95.8578 -126.9094 -130.1825 -3.9506 -3.0334 10.2568 21.7921 -9.2595 -12.5326 -3.9506 -3.0334 10.2568 -35.5897 38.1058 8.4487 17.9842 5.1216 -26.3754 44.3823 5.7996 -10.0161 -10.2831 -7203.6646 -1704.4980 -973.1320 -74.7499 -175.2296 -18.2735 59.7229 40.7599 14.5206 -1466.9723 -1449.2615 -490.9356 11.0720 -63.8807 17.8125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 ALCAMI 2024-09-20T00:00:00.000 0 Electronicspectrum mefenacet CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5924141 RMSD=1.945e-09 PG=C01 [X(C16H14N2O2S1)] 0 1.4440373794 3.0417436116 -0.8341434082 0 -0.8092053737 1.6714529771 -0.9430749303 0 -1.6855325264 1.2555524797 1.580288728 0 -2.2259695936 -0.9137396144 1.2130755016 0 1.0800129712 0.534337585 -0.1430826613 0 -2.4114351058 -2.0262866702 0.3220434088 0 -1.8465312743 0.3122403499 0.7957117158 0 -1.622726821 0.5072943802 -0.7059954708 0 2.8310360667 2.1328073577 -0.2328144087 0 2.4267274105 0.8167410696 0.0826601945 0 -2.388055284 -1.1326859488 2.6598356368 0 -3.4635914361 -2.0269694069 -0.5937835736 0 -1.5439369525 -3.1178443563 0.4016221625 0 0.4794759165 1.5755554646 -0.6050321228 0 4.1450868362 2.559959254 -0.0621688718 0 3.367050977 -0.0867359354 0.5842404688 0 -3.6329412102 -3.1145308471 -1.4504097365 0 -1.7260008378 -4.2065218068 -0.4477703606 0 5.0688272993 1.6442100784 0.4383576878 0 4.6818532211 0.3351129086 0.7579662561 0 -2.7670166787 -4.2050950107 -1.3783354461 0 -1.1676636675 -0.3646032842 -1.1730615013 0 -2.5713725715 0.7253990963 -1.1940946081 0 -1.4358139926 -1.0042132872 3.178597167 0 -2.7538615182 -2.1444445667 2.8169668559 0 -3.1106407806 -0.4233209006 3.0668510462 0 -4.1392974867 -1.1808138952 -0.6346890304 0 -0.7338232684 -3.1067228759 1.1214671254 0 4.4421371672 3.5718598071 -0.3093836573 0 3.0638769201 -1.0976055494 0.8300308089 0 -4.4473051407 -3.1109097414 -2.1656744097 0 -1.0504655292 -5.0520694524 -0.3876229965 0 6.0980627689 1.9518723855 0.5809308863 0 5.417596375 -0.3595691173 1.1462362102 0 -2.9033676946 -5.0517600376 -2.0412605897 Gaussian 16 20-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=Water) 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:1.444,3.0417,-.8341;-.8092,1.6715,-.9431;-1.6855,1.2556,1.5803;-2.226,-.9137,1.2131;1.08,.5343,-.1431;-2.4114,-2.0263,.322;-1.8465,.3122,.7957;-1.6227,.5073,-.706;2.831,2.1328,-.2328;2.4267,.8167,.0827;-2.3881,-1.1327,2.6598;-3.4636,-2.027,-.5938;-1.5439,-3.1178,.4016;.4795,1.5756,-.605;4.1451,2.56,-.0622;3.3671,-.0867,.5842;-3.6329,-3.1145,-1.4504;-1.726,-4.2065,-.4478;5.0688,1.6442,.4384;4.6819,.3351,.758;-2.767,-4.2051,-1.3783;-1.1677,-.3646,-1.1731;-2.5714,.7254,-1.1941;-1.4358,-1.0042,3.1786;-2.7539,-2.1444,2.817;-3.1106,-.4233,3.0669;-4.1393,-1.1808,-.6347;-.7338,-3.1067,1.1215;4.4421,3.5719,-.3094;3.0639,-1.0976,.83;-4.4473,-3.1109,-2.1657;-1.0505,-5.0521,-.3876;6.0981,1.9519,.5809;5.4176,-.3596,1.1462;-2.9034,-5.0518,-2.0413; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point mefenacet CONF6 water 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 1702.7824752940 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 -0.0330290223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.639444 0.000000 4.337530 2.703384 0.000000 5.771127 3.652318 2.265556 0.000000 2.626245 2.345669 3.337424 3.855595 0.000000 6.471968 4.223854 3.588953 1.437392 4.354693 0.000000 4.575419 2.438623 1.237465 1.349516 3.081448 2.451976 0.000000 3.980565 1.439892 2.406435 2.462940 2.760870 2.845691 1.530771 0.000000 1.763952 3.737469 4.945332 6.078269 2.372602 6.714867 5.123667 4.764682 0.000000 2.599393 3.500561 4.398423 5.091168 1.394400 5.616754 4.361617 4.137126 1.412452 0.000000 6.657228 4.830831 2.713419 1.472183 4.760548 2.502867 2.419921 3.821529 6.802190 5.798640 0.000000 7.059352 4.565753 4.320073 2.456772 5.235243 1.394909 3.165041 3.134305 7.553567 6.575722 3.541548 0.000000 6.956697 5.028460 4.531656 2.445752 4.529928 1.396561 3.465884 3.791392 6.863836 5.599007 3.122966 2.421965 0.000000 1.769909 1.335728 3.092780 4.101407 1.287702 4.710637 2.994722 2.360219 2.445181 2.200116 5.120222 5.340982 5.209180 0.000000 2.850216 5.109839 6.196391 7.367713 3.674829 8.010571 6.456600 6.155942 1.392231 2.452049 7.982912 8.900254 8.050935 3.834117 0.000000 3.936646 4.781740 5.321884 5.688695 2.478966 6.100943 5.233101 5.188011 2.425132 1.397162 6.206719 7.197911 5.773974 3.537750 2.833404 0.000000 8.003450 5.580010 5.663494 3.730577 6.102072 2.412041 4.469797 4.208650 8.414279 7.384090 4.729859 1.394732 2.791769 6.294724 9.727526 7.893493 0.000000 7.920592 5.969625 5.826570 3.721665 5.517454 2.411609 4.688282 4.722013 7.810242 6.539088 4.420859 2.791234 1.392779 6.190418 8.966807 6.631505 2.415399 0.000000 4.087965 6.038242 6.861227 7.769000 4.180972 8.333091 7.051527 6.883242 2.386820 2.791401 8.261429 9.345857 8.149059 4.706965 1.393707 2.431769 10.096229 9.010326 0.000000 4.510445 5.901785 6.485910 7.034541 3.718176 7.488723 6.528534 6.474609 2.763852 2.402831 7.466937 8.588069 7.128138 4.588729 2.431189 1.391705 9.268914 7.946121 1.402011 0.000000 8.399154 6.209371 6.304105 4.223880 6.227978 2.786563 5.097067 4.895718 8.533430 7.370775 5.088235 2.417637 2.417910 6.674851 9.760913 7.644565 1.394400 1.396305 9.945612 8.981255 0.000000 4.305699 2.080123 3.236361 2.667435 2.630780 2.558026 2.189759 1.088779 4.807361 3.986485 4.095169 2.893149 3.193986 2.607670 6.165425 4.871238 3.703595 3.949446 6.747283 6.199622 4.165266 0.000000 4.649574 2.015753 2.960233 2.932669 3.804438 3.145795 2.157643 1.088917 5.664881 5.159404 4.282390 2.954989 4.286310 3.221403 7.053913 6.251953 3.992203 5.059199 7.866497 7.521446 4.937813 1.777342 0.000000 6.384779 4.953787 2.779117 2.120332 4.441856 3.186906 2.753159 4.172487 6.299574 5.274460 1.091963 4.403268 3.491521 4.963808 7.372404 5.535338 5.541526 4.846600 7.538794 6.714097 5.725677 4.406579 4.837508 0.000000 7.605886 5.699182 3.772357 2.089443 5.535012 2.521083 3.308175 4.552192 7.667277 6.563806 1.087272 3.485791 2.871466 6.000246 8.832685 6.832628 4.463670 3.995894 9.011445 8.104168 4.674079 4.648030 4.935374 1.779931 0.000000 6.926003 5.075844 2.656956 2.111785 5.364920 3.254590 2.701314 4.161046 7.261206 6.411365 1.091325 4.012045 4.101032 5.510642 8.446082 6.945296 5.284038 5.346251 8.836705 8.162667 5.846330 4.664276 4.445900 1.776223 1.775387 0.000000 7.003099 4.395457 4.106455 2.673273 5.515852 2.148411 3.087399 3.031159 7.728334 6.900543 3.731361 1.083619 3.400283 5.378803 9.107809 7.682972 2.158948 3.874771 9.691324 9.058158 3.403299 3.128363 2.530804 4.677730 3.842128 3.915780 0.000000 6.809635 5.205668 4.488398 2.654066 4.259860 2.149605 3.610200 4.146190 6.480353 5.144100 2.999981 3.399939 1.083783 5.135818 7.570736 5.121143 3.875500 2.157888 7.530522 6.427124 3.404308 3.601708 4.839791 3.024090 2.807357 4.078532 4.288410 0.000000 3.089498 5.620472 6.817953 8.179372 4.534101 8.871832 7.168940 6.806720 2.161569 3.436023 8.809117 9.691662 9.005041 4.446945 1.083188 3.916593 10.545931 9.928157 2.160484 3.416611 10.658123 6.907355 7.620654 8.225373 9.707348 9.187213 9.815027 8.569794 0.000000 4.746321 5.080586 5.353235 5.306883 2.746981 5.576696 5.108909 5.186457 3.408727 2.151568 5.750911 6.745280 5.049440 3.985514 3.916991 1.083598 7.356342 5.851587 3.419179 2.162342 6.966541 4.738735 6.259111 5.076584 6.236174 6.601719 7.351058 4.306276 5.000177 0.000000 8.621835 6.132007 6.381663 4.601939 6.923146 3.392626 5.220325 4.816670 9.176425 8.230053 5.607087 2.147897 3.875643 6.976513 10.507744 8.818833 1.083884 3.399567 10.952120 10.186475 2.154185 4.391301 4.379538 6.486022 5.350563 6.032340 2.482751 4.959361 11.275079 8.333397 0.000000 8.481258 6.750740 6.637927 4.590187 5.983868 3.392820 5.550660 5.597800 8.167771 6.837761 5.141762 3.875166 2.146543 6.805395 9.221858 6.716659 3.398934 1.083936 9.108685 7.949439 2.155325 4.754260 6.028490 5.408471 4.650294 6.132131 4.958684 2.482335 10.224821 5.835090 4.297451 0.000000 4.984998 7.078953 7.878320 8.826146 5.264449 9.397038 8.114869 7.959496 3.371703 3.874984 9.265557 10.422877 9.172477 5.754706 2.144169 3.407985 11.157384 10.009996 1.083655 2.156595 10.969804 7.825173 8.933872 8.499742 10.006809 9.829627 10.774739 8.517995 2.481755 4.309020 12.015839 10.054589 0.000000 5.592853 6.874833 7.297360 7.663920 4.612596 8.046799 7.303543 7.331328 3.847599 3.385291 7.988547 9.202358 7.524990 5.585399 3.406343 2.143598 9.810434 8.268669 2.153570 1.083815 9.388792 6.981749 8.395113 7.177415 8.529352 8.742062 9.756042 6.737019 4.304240 2.486901 10.763592 8.136837 2.474948 0.000000 9.266168 7.126929 7.374343 5.307804 7.118630 3.870490 6.159368 5.858845 9.368664 8.207330 6.142068 3.399765 3.399376 7.578106 10.561050 8.418009 2.152728 2.154027 10.702356 9.715433 1.083929 5.073054 5.848374 6.766333 5.663675 6.896246 4.300022 4.300342 11.459610 7.712824 2.483168 2.483498 11.702671 10.070513 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:-2.9827,-1.6758,-.8442;-.3542,-1.9078,-.9058;.5634,-1.9697,1.6364;2.2877,-.5589,1.225;-1.2152,.1621,-.2158;3.1078,.1852,.3086;1.2622,-1.3424,.8305;.9871,-1.4391,-.6723;-3.5712,-.0958,-.3259;-2.4709,.7407,-.0348;2.5279,-.409,2.6697;3.9689,-.4794,-.5646;3.0533,1.5807,.3207;-1.3409,-1.0534,-.6219;-4.8854,.3443,-.1943;-2.7012,2.0479,.4016;4.7607,.2558,-1.4466;3.856,2.3096,-.5535;-5.095,1.6515,.2414;-4.0129,2.4928,.5361;4.7071,1.6491,-1.4419;1.1427,-.4903,-1.1832;1.6294,-2.1984,-1.1158;1.6771,.0746,3.1542;3.4192,.1975,2.8103;2.6849,-1.3877,3.1263;4.0134,-1.562,-.5531;2.3838,2.0846,1.0081;-5.7202,-.3072,-.4222;-1.862,2.6949,.6283;5.4249,-.2623,-2.1287;3.811,3.3925,-.5458;-6.1087,2.0183,.3526;-4.2003,3.5055,.8738;5.3271,2.219,-2.1243; 0.5366877 0.1541063 0.1407051 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= 1.14D-06 NBF= 953 NBsUse= 951 1.00D-06 EigRej= 7.80D-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= 1045 1045 1045 1045 1045 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59656214571 -1276.66150143601 -0.064939290297 -1276.66136235094 0.000139085069 -1276.66191689251 -0.000554541573 -1276.66193995076 -0.000023058243 -1276.66194272460 -0.000002773841 -1276.66194330616 -0.000000581567 -1276.66194333443 -0.000000028265 -1276.66194334030 -0.000000005874 -1276.66194334046 -0.000000000161 -1276.66194334049 -0.000000000028 -1276.66194334048 0.000000000012 -1276.66194334046 0.000000000018 -1276.66194334 13 1.271981532398e+03 -6.399176379884e+03 2.147773888114e+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. PT28017.900S 2024-09-20T21:56:59.000 -88.88875 -19.19085 -19.10741 -14.36194 -14.32228 -10.30502 -10.28799 -10.24273 -10.22259 -10.21930 -10.21581 -10.19682 -10.18641 -10.18157 -10.18130 -10.18024 -10.18013 -10.17961 -10.17854 -10.17817 -10.17767 -7.97374 -5.93665 -5.93349 -5.92947 -1.11320 -1.05238 -0.96981 -0.95700 -0.85920 -0.85833 -0.81222 -0.77357 -0.75645 -0.75565 -0.75049 -0.72982 -0.69809 -0.63754 -0.62457 -0.61695 -0.60722 -0.59202 -0.56064 -0.54059 -0.52471 -0.51939 -0.50381 -0.49454 -0.48372 -0.48020 -0.46471 -0.45991 -0.44672 -0.44414 -0.44110 -0.42862 -0.42781 -0.42570 -0.40557 -0.40301 -0.39541 -0.38513 -0.37908 -0.37054 -0.36370 -0.36295 -0.35462 -0.34724 -0.32893 -0.31392 -0.30307 -0.29023 -0.28044 -0.26662 -0.25052 -0.24624 -0.23845 -0.03368 -0.03183 -0.02494 -0.02404 -0.01622 0.00058 0.00171 0.01045 0.01485 0.01883 0.02213 0.02584 0.03082 0.03838 0.04107 0.04466 0.04693 0.04997 0.05313 0.05789 0.06222 0.06605 0.06858 0.07247 0.07476 0.07750 0.08310 0.08780 0.08964 0.09094 0.10115 0.10337 0.10665 0.10895 0.11650 0.12007 0.12024 0.12422 0.12574 0.13008 0.13214 0.13425 0.13808 0.13874 0.14471 0.14866 0.15169 0.15362 0.15582 0.16084 0.16371 0.16525 0.16857 0.17050 0.17432 0.17824 0.18113 0.18312 0.18431 0.18574 0.18850 0.19100 0.19399 0.19694 0.19864 0.20451 0.20549 0.20730 0.20853 0.21096 0.21472 0.21734 0.22221 0.22374 0.22474 0.22785 0.22940 0.23591 0.23719 0.23781 0.24256 0.24519 0.24591 0.24936 0.24994 0.25622 0.25657 0.26087 0.26506 0.26949 0.27167 0.27743 0.27955 0.28562 0.28703 0.29047 0.29573 0.30047 0.30336 0.30602 0.30693 0.30924 0.31333 0.31532 0.31870 0.32311 0.32593 0.32861 0.33008 0.33938 0.34142 0.34422 0.34824 0.35158 0.35389 0.35949 0.36255 0.36986 0.37092 0.37376 0.38095 0.38429 0.38548 0.38851 0.39482 0.39685 0.40497 0.40902 0.41460 0.41767 0.42075 0.42533 0.43144 0.43430 0.43502 0.44292 0.44323 0.44815 0.45346 0.45594 0.45983 0.46718 0.46933 0.47210 0.48070 0.48260 0.48439 0.49250 0.49591 0.49811 0.50344 0.50701 0.51264 0.51582 0.52411 0.52631 0.53056 0.53800 0.54519 0.54838 0.55105 0.55411 0.55894 0.56358 0.56414 0.56615 0.57047 0.57304 0.57755 0.58085 0.58270 0.58868 0.58909 0.59523 0.59930 0.60438 0.60649 0.60932 0.61269 0.61513 0.62060 0.62460 0.62868 0.62907 0.63576 0.63809 0.64334 0.64693 0.65017 0.65591 0.65667 0.65901 0.66637 0.67100 0.67424 0.68372 0.69342 0.69706 0.70320 0.70670 0.71134 0.71568 0.72444 0.72524 0.72797 0.72954 0.73613 0.74162 0.74656 0.75084 0.75361 0.75539 0.75986 0.76505 0.76601 0.77158 0.77701 0.77817 0.78368 0.78629 0.79882 0.80274 0.81166 0.81278 0.81989 0.82639 0.82919 0.83123 0.83890 0.84709 0.85330 0.85500 0.86707 0.87291 0.88292 0.89299 0.89454 0.89717 0.90942 0.91352 0.91990 0.92151 0.92601 0.93757 0.94682 0.95651 0.96012 0.96230 0.97150 0.97598 0.99088 0.99471 1.00019 1.00260 1.00686 1.01640 1.02326 1.03207 1.03955 1.04145 1.04928 1.05305 1.06332 1.06944 1.07445 1.07693 1.08182 1.09293 1.09428 1.09779 1.10352 1.11474 1.11578 1.11639 1.12240 1.13173 1.13275 1.13962 1.14352 1.14703 1.15044 1.15618 1.16470 1.16833 1.17547 1.17787 1.18029 1.18588 1.19069 1.19268 1.19851 1.20174 1.20417 1.21004 1.21557 1.22170 1.22882 1.23100 1.23595 1.24096 1.24282 1.24684 1.25217 1.26248 1.26526 1.26907 1.27194 1.27714 1.28721 1.29091 1.29404 1.30022 1.30277 1.30685 1.31446 1.31598 1.32293 1.33162 1.33492 1.33814 1.33983 1.34156 1.34824 1.35681 1.36004 1.36627 1.37535 1.38313 1.38753 1.39247 1.39868 1.40208 1.40629 1.41223 1.41513 1.42096 1.42292 1.42726 1.43258 1.43995 1.44854 1.45411 1.45638 1.45955 1.46331 1.47199 1.48198 1.48913 1.49011 1.49268 1.49631 1.50758 1.51376 1.52404 1.52962 1.53529 1.53732 1.54547 1.55639 1.56076 1.56976 1.57471 1.58449 1.58506 1.59597 1.60137 1.61380 1.62125 1.62776 1.64444 1.65184 1.65403 1.66477 1.68283 1.69838 1.70117 1.70845 1.72235 1.73422 1.73975 1.74371 1.75718 1.76083 1.76893 1.77265 1.78359 1.79495 1.80195 1.81855 1.82388 1.83705 1.84508 1.86166 1.87100 1.88525 1.89387 1.89732 1.91171 1.93005 1.93750 1.94254 1.94565 1.96004 1.96647 1.97260 1.97639 1.98115 1.98505 1.99805 2.00047 2.00853 2.01505 2.02002 2.02501 2.03211 2.03975 2.04821 2.06034 2.06623 2.07434 2.08942 2.10213 2.10685 2.10964 2.11789 2.12926 2.13414 2.15134 2.15745 2.16769 2.17872 2.20065 2.20301 2.23010 2.23522 2.24341 2.26499 2.28990 2.30387 2.32719 2.33953 2.35952 2.36206 2.37211 2.38317 2.38684 2.40362 2.41124 2.41494 2.42372 2.45079 2.46105 2.48154 2.49217 2.50699 2.52081 2.52822 2.54280 2.55492 2.56086 2.57115 2.57858 2.58645 2.59415 2.62490 2.62603 2.63802 2.65717 2.66078 2.67586 2.70059 2.70904 2.72047 2.74569 2.76276 2.77509 2.78016 2.79106 2.79929 2.80151 2.80538 2.81270 2.81425 2.82033 2.82344 2.82886 2.84092 2.84433 2.84941 2.86622 2.87018 2.87947 2.88130 2.88162 2.89032 2.89236 2.89969 2.90021 2.90538 2.91160 2.92427 2.92839 2.93568 2.94399 2.95160 2.95847 2.97248 2.97808 2.98750 2.99060 3.01503 3.02232 3.03540 3.04287 3.04667 3.05198 3.05795 3.07558 3.08936 3.11068 3.12522 3.13154 3.14219 3.14645 3.15356 3.16293 3.16848 3.18743 3.19962 3.20833 3.21634 3.22539 3.22999 3.23344 3.24249 3.24666 3.25262 3.26013 3.26091 3.26283 3.27281 3.27702 3.27923 3.29022 3.29785 3.30186 3.31486 3.32731 3.33927 3.34362 3.34762 3.36164 3.36738 3.37357 3.38273 3.39155 3.40250 3.40907 3.41586 3.41994 3.42764 3.44492 3.45363 3.46016 3.47645 3.47817 3.49943 3.50446 3.51190 3.52752 3.53018 3.54515 3.56319 3.57693 3.58486 3.58599 3.59553 3.60303 3.61451 3.62723 3.63502 3.64269 3.64930 3.66216 3.67459 3.68503 3.69485 3.70105 3.71574 3.72835 3.73808 3.74838 3.75730 3.76903 3.77780 3.78223 3.79386 3.79722 3.79985 3.80768 3.81326 3.83275 3.83419 3.84338 3.86221 3.88434 3.90860 3.92478 3.94870 3.95919 3.98074 3.99484 4.00675 4.04149 4.05994 4.08202 4.09600 4.10163 4.12251 4.14696 4.15932 4.16629 4.17068 4.17444 4.18418 4.20295 4.20863 4.22605 4.23169 4.26453 4.27426 4.28643 4.29153 4.29630 4.30942 4.31341 4.31670 4.32477 4.32819 4.33323 4.34608 4.34801 4.36146 4.36931 4.38350 4.38774 4.39343 4.40807 4.41035 4.41882 4.42603 4.43502 4.43664 4.44546 4.47159 4.47338 4.47865 4.48762 4.50778 4.50914 4.51170 4.54765 4.56043 4.56136 4.56874 4.58417 4.59167 4.59852 4.61631 4.63445 4.64246 4.65799 4.66750 4.68676 4.69355 4.69828 4.73931 4.74336 4.74632 4.77033 4.78912 4.81913 4.83546 4.84480 4.85538 4.86417 4.87026 4.88588 4.89720 4.91477 4.94338 4.98099 4.99930 5.03166 5.03340 5.04606 5.05181 5.06127 5.11635 5.14145 5.16336 5.21828 5.27745 5.29402 5.32230 5.34843 5.36240 5.37078 5.38905 5.40702 5.43555 5.45631 5.47515 5.50608 5.52391 5.57769 5.62627 5.64215 5.65414 5.70393 5.75870 5.77710 5.80283 5.82984 5.88296 5.88467 5.90607 5.91671 5.94211 5.94625 5.95499 5.96805 5.98235 6.00110 6.05396 6.05509 6.12740 6.13713 6.27432 6.31607 6.33642 6.41280 6.57195 6.59896 6.65287 6.70466 6.92505 6.94264 7.07700 7.09408 7.09703 7.10026 7.11893 7.15015 7.15211 7.16841 7.17795 7.19647 7.21330 7.22831 7.24831 7.29219 7.29617 7.30054 7.31764 7.32131 7.32931 7.34597 7.35860 7.38198 7.38702 7.39184 7.39934 7.41154 7.41555 7.42871 7.44406 7.44623 7.44931 7.47139 7.48025 7.49175 7.51517 7.56877 7.57799 7.59506 7.62371 7.63151 7.63676 7.64696 7.66079 7.69549 7.74355 7.79336 7.85270 7.86325 7.87491 7.90124 7.91207 7.93346 7.93703 7.94120 7.95635 7.96278 7.97241 7.98331 7.98772 8.00784 8.04472 8.05519 8.10932 8.12275 8.15250 8.23558 8.24748 8.28407 8.30256 8.30461 8.40502 8.42871 8.44492 8.47202 8.48253 8.52931 8.59199 8.64568 8.71034 9.35795 9.38354 10.45970 10.56540 10.60285 10.67967 10.69307 10.87806 11.11624 11.25928 11.41282 11.42779 14.40303 14.43776 14.46955 14.49584 14.56649 14.67248 14.81181 14.98185 15.07408 15.11477 17.48933 17.96113 17.99882 23.96556 23.99706 24.37439 24.40320 24.89036 24.94702 24.95779 24.97903 25.04494 25.14910 25.34130 25.38175 25.39726 25.40372 25.77007 25.80159 36.18537 36.34025 50.27254 50.44603 189.68691 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 -0.387914 -0.541977 -0.888285 -0.323138 -0.850773 0.166819 0.656275 0.279374 1.083016 -0.233827 -0.102593 0.030523 -0.190981 0.797314 -0.621806 0.184910 -0.129912 -0.292198 -0.268086 -0.395433 -0.359844 0.231680 0.199034 0.169763 0.176159 0.164101 0.155706 0.174298 0.162529 0.168216 0.160427 0.158585 0.155653 0.155531 0.156852 -0.00000 4.5645 3.9912 -2.1170 6.4223 -96.3822 -126.5002 -129.8178 -3.7326 -2.8317 10.2447 21.1845 -8.9335 -12.2510 -3.7326 -2.8317 10.2447 -32.5907 35.4658 7.7585 17.3229 3.8884 -25.3149 43.0281 5.3917 -10.3197 -9.9775 -7223.3027 -1702.3309 -973.1355 -69.6328 -167.4305 -16.4703 59.3406 40.7294 15.2951 -1468.6795 -1448.0494 -489.4169 10.8323 -61.6482 17.7895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 ALCAMI 2024-09-20T00:00:00.000 0 Single Point mefenacet CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.6619433 RMSD=2.438e-09 Dipole=-0.4872988,-2.3528772,-0.781581 Quadrupole=10.0555803,-1.7469036,-8.3086767,10.2313705,6.6478959,-4.7162313 PG=C01 [X(C16H14N2O2S1)] 0 1.4440373794 3.0417436116 -0.8341434082 0 -0.8092053737 1.6714529771 -0.9430749303 0 -1.6855325264 1.2555524797 1.580288728 0 -2.2259695936 -0.9137396144 1.2130755016 0 1.0800129712 0.534337585 -0.1430826613 0 -2.4114351058 -2.0262866702 0.3220434088 0 -1.8465312743 0.3122403499 0.7957117158 0 -1.622726821 0.5072943802 -0.7059954708 0 2.8310360667 2.1328073577 -0.2328144087 0 2.4267274105 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