Gaussian 16 GINC-VELLON APULGAR Optimization captan CONF6 water EM64L-G16RevC.01 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 76 76 432 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C9H8Cl3NO2S)] C1[X(C9H8Cl3NO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 292.5257999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8134,-1.6311,-.7383;-3.7459,.0747,.5671;-1.6788,1.1966,-1.1205;-1.1435,.1046,1.5915;.783,-2.2201,1.2264;.7714,2.3073,.7787;.4405,.0458,1.027;2.4633,-.7717,.2016;2.6118,.7266,.4867;2.3201,-1.089,-1.2948;3.3973,1.5642,-.5297;1.1782,-1.1396,.8876;1.2034,1.1892,.7448;3.3811,-.3881,-2.0818;3.8611,.7976,-1.7261;-2.0652,-.0689,.0391;3.2894,-1.3493,.6151;3.0982,.8249,1.4643;1.3317,-.7845,-1.6597;2.3784,-2.1679,-1.439;4.259,2.0162,-.0377;2.7914,2.4096,-.8693;3.7474,-.8751,-2.9776;4.6223,1.2743,-2.333; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4816015/Gau-20975.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4816015/" chk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/water/CONF6/opt-b3lyp-po #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 captan 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 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.7629 1.7676 1.7594 1.6826 1.8138 1.1993 1.1991 1.4032 1.4032 1.5325 1.5363 1.5025 1.0895 1.5336 1.5048 1.0962 1.4955 1.0967 1.09 1.4947 1.0903 1.0942 1.3277 1.0835 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.8253 123.9026 123.4226 112.4933 113.0895 103.7299 111.9736 108.3264 109.3255 110.2069 117.4081 103.9915 107.2507 115.1641 108.3489 103.5801 110.4702 110.5361 109.1627 109.5206 110.8735 106.1962 114.1641 109.3966 110.1237 109.1845 108.6434 104.9154 124.0426 129.154 106.7482 123.936 128.9509 107.0304 122.2793 117.6686 120.0465 124.0745 116.1365 119.7756 109.8472 108.3871 112.9338 110.3195 102.6903 112.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 24 -89.7574 95.5086 64.7039 -177.0565 -58.436 -4.3779 173.1381 170.8663 -11.6177 -6.0034 170.9483 178.7259 -4.3224 -35.4105 93.1121 -157.5733 -152.5416 -24.0189 85.2957 88.6417 -142.8356 -33.521 48.927 -72.4527 171.0916 163.321 41.9413 -74.5144 -76.5629 162.0574 45.6017 -160.5645 22.09 79.0243 -98.3212 -40.5396 142.1149 3.1179 -119.5531 125.6354 -119.8735 117.4556 2.6441 124.7137 2.0427 -112.7688 -165.3371 17.9151 -35.4554 147.7968 82.6633 -94.0845 -32.7933 148.0714 89.1863 -89.9489 -153.947 26.9178 16.4736 -164.8652 139.2601 -42.0788 -106.8484 71.8127 -0.6895 -179.3047 178.4257 -0.1895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 A 432 A 705 448 1723.6136668054 24 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= 432 RedAO= T EigKep= 2.45D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 Berny optimization. local minimum Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00286 0.00759 0.01011 0.01270 0.01432 0.01546 0.01812 0.01924 0.02288 0.02995 0.03642 0.03992 0.04167 0.04441 0.05347 0.05563 0.05675 0.05732 0.06058 0.07490 0.08651 0.09665 0.09890 0.10634 0.12411 0.15199 0.15939 0.15969 0.16431 0.16597 0.19663 0.21960 0.23084 0.23446 0.24027 0.24851 0.25102 0.25292 0.25349 0.27040 0.28019 0.28242 0.28611 0.29237 0.29657 0.30230 0.32025 0.32124 0.33275 0.33765 0.34233 0.34336 0.34701 0.34830 0.34878 0.35388 0.35557 0.35898 0.36447 0.42039 0.43406 0.50666 0.57404 1.05055 1.05638 -5.82062185e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.40542 3.40373 3.39645 3.22613 3.49744 2.28103 2.27980 2.69036 2.68832 2.91611 2.93708 2.85041 2.05634 2.89291 2.86090 2.07268 2.83870 2.07407 2.06436 2.83757 2.06917 2.06904 2.51800 2.05297 2.05297 1.75932 2.17415 2.15563 1.95121 1.98017 1.80210 1.95883 1.86710 1.92500 1.92440 2.04631 1.80771 1.87673 2.01953 1.89892 1.79376 1.97702 1.92585 1.89226 1.88826 1.93145 1.84455 1.99192 1.90161 1.90421 1.89956 1.91925 1.84116 2.17087 2.25336 1.85783 2.16973 2.25069 1.86115 2.16982 2.02263 2.09021 2.17291 2.02306 2.08703 1.91439 1.88750 1.96755 1.92546 1.80018 1.96759 -1.53982 1.67882 1.16849 -3.05131 -0.97473 -0.10713 2.98760 2.96529 -0.22316 -0.11572 2.96958 3.09418 -0.10370 -0.72791 1.51969 -2.87244 -2.74229 -0.49469 1.39637 1.46877 -2.56682 -0.67577 0.64178 -1.47810 2.79271 2.61727 0.49739 -1.51499 -1.57277 2.59053 0.57816 -2.74657 0.44487 1.44285 -1.64890 -0.65068 2.54076 0.44262 -1.68431 2.59707 -1.69972 2.45654 0.45473 2.57574 0.44881 -1.55300 -2.82558 0.37581 -0.56164 2.63974 1.50517 -1.57663 -0.32156 2.85517 1.81930 -1.28716 -2.45075 0.72598 -0.08736 3.07479 2.04069 -1.08034 -2.23365 0.92850 0.03502 -3.12783 3.14020 -0.02265 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -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 0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00012 0.00010 0.00012 0.00019 0.00013 0.00013 0.00007 -0.00007 -0.00014 -0.00001 -0.00008 -0.00006 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00021 0.00024 0.00023 0.00020 0.00023 0.00022 0.00020 0.00023 0.00022 -0.00009 -0.00004 -0.00007 -0.00002 -0.00008 -0.00003 -0.00008 -0.00005 -0.00004 -0.00011 -0.00008 -0.00007 -0.00008 -0.00006 -0.00004 -0.00002 0.00005 -0.00001 0.00007 -0.00003 0.00005 -0.00024 -0.00019 -0.00027 -0.00022 -0.00025 -0.00020 0.00006 0.00012 0.00004 0.00010 0.00003 0.00008 0.00011 0.00005 0.00006 -0.00000 0.00009 -0.00007 0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00012 0.00010 0.00012 0.00019 0.00013 0.00013 0.00007 -0.00007 -0.00014 -0.00001 -0.00008 -0.00006 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00021 0.00024 0.00023 0.00020 0.00023 0.00022 0.00020 0.00023 0.00022 -0.00009 -0.00004 -0.00007 -0.00002 -0.00008 -0.00003 -0.00008 -0.00005 -0.00004 -0.00011 -0.00008 -0.00007 -0.00008 -0.00006 -0.00004 -0.00002 0.00005 -0.00001 0.00007 -0.00003 0.00005 -0.00024 -0.00019 -0.00027 -0.00022 -0.00025 -0.00020 0.00006 0.00012 0.00004 0.00010 0.00003 0.00008 0.00011 0.00005 0.00006 -0.00000 3.40551 3.40366 3.39647 3.22611 3.49739 2.28102 2.27981 2.69039 2.68830 2.91608 2.93707 2.85039 2.05634 2.89291 2.86090 2.07267 2.83871 2.07409 2.06436 2.83758 2.06917 2.06904 2.51801 2.05297 2.05297 1.75933 2.17412 2.15566 1.95121 1.98015 1.80210 1.95884 1.86710 1.92501 1.92439 2.04631 1.80771 1.87674 2.01955 1.89890 1.79374 1.97698 1.92585 1.89227 1.88826 1.93148 1.84455 1.99193 1.90160 1.90422 1.89954 1.91928 1.84114 2.17086 2.25337 1.85782 2.16975 2.25068 1.86113 2.16979 2.02264 2.09022 2.17291 2.02306 2.08703 1.91437 1.88751 1.96756 1.92547 1.80019 1.96758 -1.53988 1.67883 1.16862 -3.05121 -0.97461 -0.10694 2.98774 2.96542 -0.22309 -0.11579 2.96944 3.09418 -0.10378 -0.72797 1.51967 -2.87248 -2.74234 -0.49470 1.39633 1.46872 -2.56683 -0.67579 0.64199 -1.47786 2.79294 2.61747 0.49762 -1.51476 -1.57258 2.59076 0.57838 -2.74666 0.44483 1.44278 -1.64892 -0.65076 2.54073 0.44254 -1.68436 2.59703 -1.69983 2.45646 0.45467 2.57565 0.44875 -1.55304 -2.82560 0.37586 -0.56165 2.63981 1.50514 -1.57658 -0.32179 2.85498 1.81904 -1.28737 -2.45099 0.72578 -0.08729 3.07491 2.04073 -1.08024 -2.23363 0.92858 0.03513 -3.12778 3.14026 -0.02265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000824 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.174214e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.8021 1.8012 1.7973 1.7072 1.8508 1.2071 1.2064 1.4237 1.4226 1.5431 1.5542 1.5084 1.0882 1.5309 1.5139 1.0968 1.5022 1.0975 1.0924 1.5016 1.095 1.0949 1.3325 1.0864 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.8015 124.5697 123.5085 111.7961 113.4552 103.2525 112.2329 106.9767 110.2946 110.26 117.2452 103.5739 107.5285 115.7104 108.8002 102.7748 113.2747 110.3433 108.4186 108.1895 110.664 105.6848 114.1289 108.9542 109.1031 108.8368 109.9652 105.4905 124.3819 129.1083 106.4456 124.3165 128.9553 106.6358 124.3213 115.8882 119.7603 124.4986 115.913 119.578 109.6867 108.1458 112.7326 110.3208 103.1426 112.7348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 -88.2252 96.1891 66.9498 -174.8274 -55.8479 -6.1379 171.1771 169.8988 -12.7862 -6.6302 170.1444 177.2837 -5.9417 -41.7062 87.0719 -164.5788 -157.1215 -28.3434 80.0059 84.1541 -147.0678 -38.7185 36.7713 -84.6889 160.0104 149.9584 28.4983 -86.8024 -90.1132 148.4266 33.1259 -157.3668 25.4891 82.6694 -94.4748 -37.2812 145.5746 25.36 -96.5037 148.801 -97.3868 140.7495 26.0542 147.5789 25.7152 -88.9801 -161.8936 21.5323 -32.1797 151.2462 86.2401 -90.334 -18.4239 163.5891 104.2383 -73.7487 -140.4176 41.5955 -5.0051 176.1727 116.9231 -61.899 -127.9789 53.199 2.0067 -179.2115 179.9205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0305864395 PCM SMD-Coulomb. 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0.6459036 0.2555736 0.2467748 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= 443 443 443 443 443 MxSgAt= 24 MxSgA2= 24. 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= 432 RedAO= T EigKep= 2.24D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 443 443 443 443 443 MxSgAt= 24 MxSgA2= 24. 1 1.98209658e+00 1.11606149e-01 2.23555519e-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 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002401446 -0.016521680 -0.008389136 -0.016980813 0.001476413 0.005251946 0.003764585 0.013515502 -0.013136999 -0.005864135 0.001714691 0.018235478 -0.003110396 -0.015170182 0.004234894 -0.003405387 0.015091068 -0.000434642 -0.001574180 -0.000097003 0.000262551 0.003070713 -0.003733373 0.002983596 0.003160834 0.002685422 0.002047255 -0.001352360 -0.003957299 -0.003900772 0.002222401 0.003703450 -0.000110204 0.008085051 0.002689475 -0.003515819 0.007607671 -0.002698285 -0.000143343 0.000991467 -0.002093649 -0.003524292 0.002804736 0.002370578 -0.002250326 0.000385420 0.000277600 0.001703956 -0.000680092 -0.000443652 0.000237306 -0.001161006 0.000273551 0.000430237 -0.000961279 0.000860196 0.000663954 -0.000244829 -0.001342062 0.000314780 0.001464763 0.000524992 0.000767792 -0.001870362 0.000786551 0.000501268 0.000185696 -0.000921842 -0.001349145 0.001060057 0.001009539 -0.000880336 0.018235478 0.005553228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2332.02880919405 -2332.02881204480 -0.000002850750 -2332.02881206634 -0.000000021541 -2332.02881207318 -0.000000006833 -2332.02881207634 -0.000000003168 -2332.02881207664 -0.000000000294 -2332.02881207648 0.000000000161 -2332.02881207661 -0.000000000130 -2332.02881207663 -0.000000000021 -2332.02881208 9 2.325987119696e+03 -8.935155943645e+03 2.568501969514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 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) PT26546.200S 2023-02-28T08:20:12.000 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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.154887 0.333114 -0.181664 -0.136437 -0.333213 -0.346953 -0.007381 -0.028554 0.326995 -0.388286 -0.728185 0.052983 0.008060 -0.255929 0.062169 0.180040 0.220212 0.249797 0.222993 0.195072 0.186601 0.199378 0.161683 0.162393 -0.00000 -101.59375 -101.58686 -101.58571 -88.92955 -19.14396 -19.14274 -14.40600 -10.39676 -10.31771 -10.31698 -10.20451 -10.20409 -10.18339 -10.17802 -10.17106 -10.17016 -9.50811 -9.50155 -9.50041 -8.01264 -7.27353 -7.26701 -7.26584 -7.26248 -7.26213 -7.25583 -7.25554 -7.25469 -7.25442 -5.97823 -5.97343 -5.96413 -1.10061 -1.08448 -0.99073 -0.96095 -0.86553 -0.86250 -0.85594 -0.80490 -0.76951 -0.75391 -0.68490 -0.65934 -0.63148 -0.62278 -0.56719 -0.53106 -0.52267 -0.51097 -0.50070 -0.49732 -0.48644 -0.48182 -0.47654 -0.45931 -0.44375 -0.43012 -0.41823 -0.41018 -0.39717 -0.39509 -0.37868 -0.37363 -0.36909 -0.35898 -0.35493 -0.34433 -0.34253 -0.32872 -0.32617 -0.31664 -0.30608 -0.29838 -0.28351 -0.25302 -0.07718 -0.04843 -0.04570 -0.03053 -0.02432 -0.00319 0.00172 0.01181 0.01400 0.02203 0.02424 0.02608 0.04072 0.04360 0.04586 0.05119 0.05567 0.06621 0.06823 0.07064 0.07448 0.08329 0.08618 0.09481 0.09717 0.09919 0.10668 0.10778 0.11017 0.11465 0.11923 0.12021 0.13014 0.13349 0.13719 0.14322 0.14781 0.14810 0.15225 0.15412 0.15697 0.16008 0.16442 0.16883 0.17437 0.17907 0.18122 0.18628 0.19046 0.19205 0.19368 0.20187 0.20560 0.21159 0.21422 0.21471 0.21801 0.22396 0.22999 0.23333 0.23847 0.24277 0.24501 0.24913 0.25006 0.25442 0.26121 0.26722 0.26936 0.27217 0.27670 0.28461 0.29278 0.30100 0.31282 0.31557 0.31937 0.32111 0.32623 0.32676 0.33558 0.34342 0.34488 0.36321 0.36856 0.37345 0.37850 0.38667 0.39016 0.40030 0.40187 0.41326 0.42332 0.43014 0.43691 0.44933 0.45184 0.45334 0.46102 0.47147 0.47769 0.48638 0.49261 0.49674 0.50992 0.51358 0.51597 0.51963 0.53094 0.53433 0.56568 0.57333 0.57628 0.58766 0.59611 0.60755 0.61137 0.62432 0.63408 0.63570 0.64536 0.65483 0.66734 0.67566 0.68484 0.69569 0.69929 0.70170 0.71129 0.71928 0.72228 0.73442 0.74337 0.75729 0.77023 0.77421 0.78029 0.80286 0.81017 0.82024 0.82760 0.83187 0.83779 0.83947 0.84451 0.85044 0.85832 0.86105 0.86995 0.87536 0.88285 0.88875 0.89131 0.91220 0.91890 0.93192 0.93639 0.94926 0.96366 0.97267 0.98940 1.00551 1.03010 1.04860 1.06477 1.07237 1.08730 1.09438 1.11186 1.12310 1.15080 1.16118 1.16978 1.18601 1.19397 1.20747 1.21174 1.22177 1.23305 1.25790 1.27345 1.27567 1.28657 1.30188 1.32729 1.33181 1.36380 1.39064 1.40733 1.41425 1.42553 1.44361 1.46326 1.47992 1.49090 1.51216 1.53363 1.54390 1.55112 1.57136 1.59863 1.60174 1.61976 1.62519 1.64193 1.65811 1.67720 1.68844 1.69080 1.70923 1.71622 1.72504 1.73567 1.75146 1.78405 1.78785 1.79875 1.80310 1.81207 1.82005 1.83472 1.84813 1.85063 1.87001 1.90745 1.92481 1.93744 1.96095 1.98912 2.00340 2.02164 2.04815 2.08647 2.09405 2.11386 2.12216 2.15352 2.17913 2.19570 2.21680 2.25320 2.26302 2.26904 2.27210 2.28263 2.29527 2.30874 2.31852 2.33088 2.34080 2.36725 2.37115 2.38746 2.41935 2.44593 2.46650 2.49506 2.51493 2.51703 2.52739 2.56327 2.58451 2.59240 2.60317 2.62116 2.66237 2.67854 2.69689 2.70714 2.72415 2.75320 2.77709 2.79707 2.81712 2.84119 2.85974 2.86484 2.88079 2.89074 2.89391 2.93824 2.94581 2.95317 2.97310 2.99094 2.99488 3.00149 3.02379 3.06158 3.08463 3.12108 3.14087 3.22851 3.29857 3.34286 3.35583 3.37107 3.39345 3.40771 3.45620 3.49064 3.56971 3.58355 3.74510 3.77080 3.83339 3.91301 3.94744 3.98994 4.01678 4.05918 4.10617 4.19730 4.21528 4.29017 4.37613 4.57010 4.86663 5.07670 5.09539 5.21475 5.22672 5.71796 5.80375 7.99059 9.72241 9.78086 9.81169 17.31093 17.41679 17.43740 23.30266 23.71418 23.82954 23.84503 23.85783 23.90916 23.92424 23.95712 24.28455 25.86406 25.87573 25.89192 25.94875 26.03751 26.04333 26.36322 26.45248 26.73448 35.46636 49.99416 50.04411 189.18060 215.71280 215.78062 215.82961 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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.165089 0.362383 -0.191903 -0.109229 -0.325395 -0.346751 -0.022518 -0.222666 0.507861 -0.275137 -0.842027 0.070885 0.009172 -0.338089 0.165106 0.129374 0.223106 0.243960 0.217550 0.199857 0.191803 0.190863 0.164006 0.162879 -0.00000 2.03511866e+00 2.05590355e-01 1.73977120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1728 0.5226 0.4422 5.2179 -104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558 15.1544 -17.2210 2.0666 2.5142 -2.5692 3.5558 14.6500 2.7398 -3.1111 -2.6312 -10.6455 -15.8447 10.3444 -3.5233 30.1097 -2.5906 -3942.2101 -1239.6768 -969.5110 -38.2231 -42.6464 12.8446 19.8484 -15.3536 14.3653 -854.3560 -815.9776 -374.6926 -7.0216 1.1397 7.0273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2332.0288121 2.835E-9 7.918E-6 11.6124883,-12.4122423,0.799754,1.1773229,0.4142054,3.7964335 C01 [X(C9H8Cl3N1O2S1)] 2.0143923 -0.0085014 -0.3954677 -0.000001100 -0.000020428 -0.000004590 0.000015656 -0.000003629 0.000004126 0.000001352 0.000008687 0.000007500 0.000007803 -0.000009629 -0.000001461 0.000000601 0.000000676 -0.000009133 0.000004707 0.000002408 0.000008324 -0.000006243 0.000021476 -0.000002088 0.000001992 0.000007501 -0.000004117 -0.000002733 -0.000010992 0.000000557 0.000001812 0.000002111 -0.000002690 -0.000001327 -0.000000859 0.000001159 0.000013669 -0.000017857 0.000002428 -0.000003879 -0.000017539 -0.000001585 -0.000002667 -0.000002305 -0.000001717 -0.000003620 0.000009505 -0.000001244 -0.000012638 0.000023056 0.000024124 -0.000000174 -0.000002147 -0.000003589 0.000002583 -0.000003482 -0.000003296 -0.000008266 0.000003364 -0.000005945 -0.000004390 0.000001734 -0.000006549 0.000001850 -0.000001101 -0.000000398 0.000003146 -0.000000428 0.000004868 -0.000004461 0.000005654 -0.000004400 -0.000003672 0.000004223 -0.000000286 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8023,-1.8012,-.6969;-3.7798,.124,.3334;-1.548,1.0207,-1.3808;-1.1757,.1882,1.5167;.8221,-2.1834,1.3844;.82,2.3482,.6076;.4548,.0876,1.0207;2.508,-.7807,.2804;2.6705,.7308,.5454;2.3187,-1.1283,-1.2226;3.5527,1.5216,-.4241;1.2129,-1.1166,.9767;1.2454,1.222,.6863;3.1331,-.261,-2.1397;3.6592,.913,-1.7927;-2.0458,-.1231,-.0868;3.3248,-1.3628,.7024;3.0686,.8472,1.5608;1.263,-1.0309,-1.5067;2.5674,-2.1822,-1.3671;4.5573,1.6116,.0019;3.1739,2.5461,-.499;3.2561,-.6282,-3.1547;4.2256,1.4838,-2.5233; Gaussian 16 GINC-VELLON APULGAR Optimization captan CONF6 water EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8023,-1.8012,-.6969;-3.7798,.124,.3334;-1.548,1.0207,-1.3808;-1.1757,.1882,1.5167;.8221,-2.1834,1.3844;.82,2.3482,.6076;.4548,.0876,1.0207;2.508,-.7807,.2804;2.6705,.7308,.5454;2.3187,-1.1283,-1.2226;3.5527,1.5216,-.4241;1.2129,-1.1166,.9767;1.2454,1.222,.6863;3.1331,-.261,-2.1397;3.6592,.913,-1.7927;-2.0458,-.1231,-.0868;3.3248,-1.3628,.7024;3.0686,.8472,1.5608;1.263,-1.0309,-1.5067;2.5674,-2.1822,-1.3671;4.5573,1.6116,.0019;3.1739,2.5461,-.499;3.2561,-.6282,-3.1547;4.2256,1.4838,-2.5233; Optimization captan 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 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/M/captan/gaussian/water/CONF6/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 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.8021 1.8012 1.7973 1.7072 1.8508 1.2071 1.2064 1.4237 1.4226 1.5431 1.5542 1.5084 1.0882 1.5309 1.5139 1.0968 1.5022 1.0975 1.0924 1.5016 1.095 1.0949 1.3325 1.0864 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.8015 124.5697 123.5085 111.7961 113.4552 103.2525 112.2329 106.9767 110.2946 110.26 117.2452 103.5739 107.5285 115.7104 108.8002 102.7748 113.2747 110.3433 108.4186 108.1895 110.664 105.6848 114.1289 108.9542 109.1031 108.8368 109.9652 105.4905 124.3819 129.1083 106.4456 124.3165 128.9553 106.6358 124.3213 115.8882 119.7603 124.4986 115.913 119.578 109.6867 108.1458 112.7326 110.3208 103.1426 112.7348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 24 -88.2252 96.1891 66.9498 -174.8274 -55.8479 -6.1379 171.1771 169.8988 -12.7862 -6.6302 170.1444 177.2837 -5.9417 -41.7062 87.0719 -164.5788 -157.1215 -28.3434 80.0059 84.1541 -147.0678 -38.7185 36.7713 -84.6889 160.0104 149.9584 28.4983 -86.8024 -90.1132 148.4266 33.1259 -157.3668 25.4891 82.6694 -94.4748 -37.2812 145.5746 25.36 -96.5037 148.801 -97.3868 140.7495 26.0542 147.5789 25.7152 -88.9801 -161.8936 21.5323 -32.1797 151.2462 86.2401 -90.334 -18.4239 163.5891 104.2383 -73.7487 -140.4176 41.5955 -5.0051 176.1727 116.9231 -61.899 -127.9789 53.199 2.0067 -179.2115 179.9205 -1.2978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00312 0.00663 0.00765 0.00949 0.01186 0.01405 0.01726 0.01762 0.03010 0.03195 0.03513 0.03830 0.03893 0.04015 0.04188 0.04405 0.04544 0.05057 0.05102 0.06110 0.07308 0.08121 0.08299 0.09268 0.09949 0.10214 0.11068 0.11107 0.11677 0.12180 0.14291 0.14837 0.16914 0.17686 0.18206 0.18703 0.20335 0.20836 0.21294 0.22393 0.22517 0.22945 0.24672 0.25424 0.25890 0.26386 0.27664 0.29325 0.29766 0.30661 0.31778 0.32034 0.32353 0.32517 0.32605 0.33116 0.33651 0.33792 0.34549 0.35125 0.35145 0.47217 0.57059 0.81725 0.83975 Angle between quadratic step and forces= 62.26 degrees. 1 2 0.00011540 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.40542 3.40373 3.39645 3.22613 3.49744 2.28103 2.27980 2.69036 2.68832 2.91611 2.93708 2.85041 2.05634 2.89291 2.86090 2.07268 2.83870 2.07407 2.06436 2.83757 2.06917 2.06904 2.51800 2.05297 2.05297 1.75932 2.17415 2.15563 1.95121 1.98017 1.80210 1.95883 1.86710 1.92500 1.92440 2.04631 1.80771 1.87673 2.01953 1.89892 1.79376 1.97702 1.92585 1.89226 1.88826 1.93145 1.84455 1.99192 1.90161 1.90421 1.89956 1.91925 1.84116 2.17087 2.25336 1.85783 2.16973 2.25069 1.86115 2.16982 2.02263 2.09021 2.17291 2.02306 2.08703 1.91439 1.88750 1.96755 1.92546 1.80018 1.96759 -1.53982 1.67882 1.16849 -3.05131 -0.97473 -0.10713 2.98760 2.96529 -0.22316 -0.11572 2.96958 3.09418 -0.10370 -0.72791 1.51969 -2.87244 -2.74229 -0.49469 1.39637 1.46877 -2.56682 -0.67577 0.64178 -1.47810 2.79271 2.61727 0.49739 -1.51499 -1.57277 2.59053 0.57816 -2.74657 0.44487 1.44285 -1.64890 -0.65068 2.54076 0.44262 -1.68431 2.59707 -1.69972 2.45654 0.45473 2.57574 0.44881 -1.55300 -2.82558 0.37581 -0.56164 2.63974 1.50517 -1.57663 -0.32156 2.85517 1.81930 -1.28716 -2.45075 0.72598 -0.08736 3.07479 2.04069 -1.08034 -2.23365 0.92850 0.03502 -3.12783 3.14020 -0.02265 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -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 0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00014 0.00002 -0.00004 -0.00007 -0.00002 0.00001 0.00007 -0.00005 -0.00005 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00005 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00006 -0.00002 -0.00014 0.00000 0.00008 0.00006 0.00012 0.00021 0.00016 0.00008 0.00004 -0.00008 -0.00015 0.00005 -0.00003 -0.00005 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00013 0.00016 0.00016 0.00012 0.00015 0.00015 0.00011 0.00014 0.00014 -0.00008 -0.00003 -0.00008 -0.00003 -0.00008 -0.00003 0.00000 0.00003 0.00005 -0.00005 -0.00002 0.00000 -0.00000 0.00003 0.00005 -0.00007 0.00001 -0.00004 0.00003 -0.00008 -0.00001 -0.00016 -0.00010 -0.00018 -0.00012 -0.00018 -0.00012 -0.00004 0.00004 -0.00006 0.00001 -0.00008 -0.00000 0.00013 0.00005 0.00006 -0.00001 0.00020 -0.00014 0.00002 -0.00004 -0.00007 -0.00002 0.00001 0.00007 -0.00005 -0.00005 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00005 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00006 -0.00002 -0.00014 0.00000 0.00008 0.00006 0.00012 0.00021 0.00016 0.00008 0.00004 -0.00008 -0.00015 0.00005 -0.00003 -0.00005 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00013 0.00016 0.00016 0.00012 0.00015 0.00015 0.00011 0.00014 0.00014 -0.00008 -0.00003 -0.00008 -0.00003 -0.00008 -0.00003 0.00000 0.00003 0.00005 -0.00005 -0.00002 0.00000 -0.00000 0.00003 0.00005 -0.00007 0.00001 -0.00004 0.00003 -0.00008 -0.00001 -0.00016 -0.00010 -0.00018 -0.00012 -0.00018 -0.00012 -0.00004 0.00004 -0.00006 0.00001 -0.00008 -0.00000 0.00013 0.00005 0.00006 -0.00001 3.40561 3.40359 3.39647 3.22609 3.49737 2.28101 2.27982 2.69043 2.68827 2.91606 2.93707 2.85038 2.05634 2.89290 2.86090 2.07267 2.83870 2.07409 2.06436 2.83757 2.06917 2.06903 2.51801 2.05297 2.05297 1.75932 2.17409 2.15568 1.95120 1.98016 1.80210 1.95884 1.86708 1.92502 1.92438 2.04631 1.80773 1.87674 2.01955 1.89889 1.79373 1.97699 1.92586 1.89227 1.88825 1.93149 1.84454 1.99192 1.90160 1.90422 1.89955 1.91928 1.84114 2.17085 2.25339 1.85782 2.16976 2.25066 1.86114 2.16980 2.02264 2.09021 2.17291 2.02307 2.08703 1.91435 1.88749 1.96754 1.92549 1.80024 1.96757 -1.53996 1.67882 1.16857 -3.05125 -0.97461 -0.10692 2.98777 2.96538 -0.22312 -0.11580 2.96943 3.09423 -0.10373 -0.72797 1.51968 -2.87247 -2.74233 -0.49468 1.39636 1.46874 -2.56680 -0.67576 0.64191 -1.47794 2.79286 2.61739 0.49754 -1.51484 -1.57267 2.59067 0.57829 -2.74665 0.44483 1.44278 -1.64892 -0.65076 2.54072 0.44262 -1.68428 2.59712 -1.69976 2.45653 0.45474 2.57573 0.44884 -1.55295 -2.82564 0.37582 -0.56168 2.63978 1.50509 -1.57663 -0.32172 2.85507 1.81912 -1.28728 -2.45093 0.72586 -0.08739 3.07483 2.04063 -1.08033 -2.23373 0.92849 0.03515 -3.12778 3.14027 -0.02266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000575 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.069111e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 7 16 12 13 12 13 9 10 12 17 11 13 18 14 19 20 15 21 22 15 23 24 1.8021 1.8012 1.7973 1.7072 1.8508 1.2071 1.2064 1.4237 1.4226 1.5431 1.5542 1.5084 1.0882 1.5309 1.5139 1.0968 1.5022 1.0975 1.0924 1.5016 1.095 1.0949 1.3325 1.0864 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 12 9 9 9 10 10 12 8 8 8 11 11 13 8 8 8 14 14 19 9 9 9 15 15 21 5 5 7 6 6 7 10 10 15 11 11 14 1 1 1 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 13 13 10 12 17 12 17 17 11 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 7 8 8 7 9 9 15 23 23 14 24 24 2 3 4 3 4 4 100.8015 124.5697 123.5085 111.7961 113.4552 103.2525 112.2329 106.9767 110.2946 110.26 117.2452 103.5739 107.5285 115.7104 108.8002 102.7748 113.2747 110.3433 108.4186 108.1895 110.664 105.6848 114.1289 108.9542 109.1031 108.8368 109.9652 105.4905 124.3819 129.1083 106.4456 124.3165 128.9553 106.6358 124.3213 115.8882 119.7603 124.4986 115.913 119.578 109.6867 108.1458 112.7326 110.3208 103.1426 112.7348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 7 7 7 4 4 13 13 4 4 12 12 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 10 10 17 17 8 8 8 13 13 13 18 18 18 8 8 11 11 18 18 8 8 19 19 20 20 9 9 21 21 22 22 10 10 23 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 7 7 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 13 1 2 3 5 8 5 8 6 9 6 9 11 13 18 11 13 18 11 13 18 14 19 20 14 19 20 14 19 20 5 7 5 7 5 7 15 21 22 15 21 22 15 21 22 6 7 6 7 6 7 15 23 15 23 15 23 14 24 14 24 14 24 11 24 11 -88.2252 96.1891 66.9498 -174.8274 -55.8479 -6.1379 171.1771 169.8988 -12.7862 -6.6302 170.1444 177.2837 -5.9417 -41.7062 87.0719 -164.5788 -157.1215 -28.3434 80.0059 84.1541 -147.0678 -38.7185 36.7713 -84.6889 160.0104 149.9584 28.4983 -86.8024 -90.1132 148.4266 33.1259 -157.3668 25.4891 82.6694 -94.4748 -37.2812 145.5746 25.36 -96.5037 148.801 -97.3868 140.7495 26.0542 147.5789 25.7152 -88.9801 -161.8936 21.5323 -32.1797 151.2462 86.2401 -90.334 -18.4239 163.5891 104.2383 -73.7487 -140.4176 41.5955 -5.0051 176.1727 116.9231 -61.899 -127.9789 53.199 2.0067 -179.2115 179.9205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 705 448 76 76 1708.6610890723 24 24 24 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 -0.0309805356 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.945944 0.000000 2.914661 2.953486 0.000000 3.041451 2.861031 3.037566 0.000000 3.371261 5.254151 4.850751 3.103746 0.000000 5.078944 5.116614 3.365023 3.078092 4.597725 0.000000 3.407667 4.290117 3.263265 1.707194 2.329106 2.326879 0.000000 4.536043 6.352799 4.738759 4.004637 2.455432 3.570222 2.349028 0.000000 5.287743 6.482181 4.646482 4.003826 3.551524 2.458460 2.355614 1.543137 0.000000 4.208522 6.417238 4.426587 4.631162 3.185842 4.205012 3.159929 1.554236 2.589634 0.000000 6.308013 7.502787 5.213760 5.282228 4.945078 3.035696 3.706854 2.624453 1.530862 3.030229 0.000000 3.515826 5.184579 4.212879 2.774803 1.207067 3.506522 1.423677 1.508370 2.392412 2.461678 3.794324 0.000000 4.510146 5.155789 3.480848 2.760405 3.501939 1.206421 1.422600 2.402051 1.513925 3.212482 2.578056 2.356835 0.000000 5.367652 7.351990 4.912340 5.668862 4.632022 4.439107 4.157252 2.552897 2.899555 1.502177 2.509315 3.759117 3.707919 0.000000 6.196431 7.776967 5.224596 5.903686 5.266054 3.985273 4.343384 2.913992 2.545125 2.507815 1.501579 4.215865 3.473822 1.332466 0.000000 1.802069 1.801176 1.797324 1.850764 3.825483 3.847416 2.743011 4.615742 4.834509 4.620557 5.844845 3.568962 3.638571 5.572631 6.044096 0.000000 5.332698 7.267877 5.810769 4.829404 2.720705 4.478243 3.231418 1.088166 2.199113 2.184715 3.104902 2.143834 3.317461 3.054216 3.393640 5.568086 0.000000 5.986411 6.994968 5.476848 4.295369 3.776631 2.866645 2.775032 2.145645 1.096814 3.494644 2.151456 2.764347 2.056527 3.863369 3.405729 5.460188 2.384685 0.000000 3.262725 5.490897 3.482369 4.071184 3.143453 4.010623 2.879623 2.192333 3.048919 1.097549 3.595788 2.485394 3.144086 2.119075 3.098762 3.713327 3.039956 4.024558 0.000000 4.437149 6.963960 5.214884 5.286344 3.258333 5.241887 3.913646 2.163773 3.486280 1.092411 3.946891 2.909183 4.189599 2.146642 3.309643 5.211578 2.351170 4.242785 1.745351 0.000000 7.251239 8.475258 6.287796 6.098192 5.501405 3.857104 4.493487 3.162270 2.152066 3.744091 1.094957 4.424771 3.404287 3.181430 2.124944 6.827810 3.294949 2.287034 4.484560 4.497452 0.000000 6.610668 7.410324 5.039955 5.342419 5.607731 2.608570 3.968293 3.481109 2.153928 3.841431 1.094888 4.408945 2.622455 3.251658 2.139216 5.877110 4.092132 2.672022 4.178771 4.845462 1.743011 0.000000 5.744931 7.889016 5.380083 6.490689 5.380210 5.380378 5.078758 3.518858 3.985060 2.204956 3.487892 4.634828 4.713744 1.086385 2.095892 6.146351 3.927027 4.944451 2.617327 2.466754 4.083374 4.139533 0.000000 7.103642 8.607849 5.903740 6.868279 6.348379 4.706142 5.359850 3.992221 3.521672 3.485817 2.204709 5.299812 4.387640 2.093983 1.086385 6.917293 4.395364 4.292225 4.016665 4.186367 2.550119 2.516438 2.408061 0.000000 C9H8Cl3NO2S 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9644,1.5432,.9802;-3.8402,-.5181,.0256;-1.3443,-1.2716,1.4134;-1.3984,-.217,-1.4347;.3473,2.3475,-1.3381;.9003,-2.1974,-.9164;.2597,.031,-1.1124;2.2851,1.0712,-.5347;2.5698,-.3927,-.9313;2.2369,1.2976,1.0022;3.6351,-1.1422,-.1269;.8902,1.3063,-1.0584;1.1959,-1.0283,-.954;3.2369,.468,1.756;3.8368,-.6156,1.2648;-2.1037,-.1084,.2729;2.9832,1.7662,-.9969;2.8571,-.3983,-1.9898;1.237,1.0658,1.3909;2.3912,2.3609,1.1995;4.5873,-1.0927,-.6651;3.3747,-2.205,-.0904;3.4387,.78,2.7769;4.5397,-1.1664,1.8835; 0.6459036 0.2555736 0.2467748 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= 432 RedAO= T EigKep= 2.24D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 442 442 442 442 442 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.02881207653 -2332.02881208 1 2.325987118269e+03 -8.935155941647e+03 2.568501968944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7377 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4419063089. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 93528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.61D-14 1.33D-09 XBig12= 1.69D+02 4.38D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.61D-14 1.33D-09 XBig12= 3.61D+01 8.15D-01. 72 vectors produced by pass 2 Test12= 3.61D-14 1.33D-09 XBig12= 6.00D-01 9.71D-02. 72 vectors produced by pass 3 Test12= 3.61D-14 1.33D-09 XBig12= 4.64D-03 6.93D-03. 72 vectors produced by pass 4 Test12= 3.61D-14 1.33D-09 XBig12= 1.66D-05 4.41D-04. 69 vectors produced by pass 5 Test12= 3.61D-14 1.33D-09 XBig12= 4.76D-08 2.14D-05. 38 vectors produced by pass 6 Test12= 3.61D-14 1.33D-09 XBig12= 8.60D-11 6.87D-07. 3 vectors produced by pass 7 Test12= 3.61D-14 1.33D-09 XBig12= 1.26D-13 3.21D-08. 2 vectors produced by pass 8 Test12= 3.61D-14 1.33D-09 XBig12= 1.91D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.460 -12.617 251.455 3.244 4.403 203.394 263.359 -13.293 281.684 5.035 4.530 222.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9290.300S 2023-02-28T08:39:43.000 -101.59375 -101.58686 -101.58571 -88.92955 -19.14396 -19.14274 -14.40600 -10.39676 -10.31771 -10.31698 -10.20451 -10.20409 -10.18339 -10.17802 -10.17106 -10.17016 -9.50811 -9.50155 -9.50041 -8.01264 -7.27353 -7.26701 -7.26584 -7.26248 -7.26213 -7.25583 -7.25554 -7.25469 -7.25442 -5.97823 -5.97343 -5.96413 -1.10061 -1.08448 -0.99073 -0.96095 -0.86553 -0.86250 -0.85594 -0.80490 -0.76951 -0.75391 -0.68490 -0.65934 -0.63148 -0.62278 -0.56719 -0.53106 -0.52267 -0.51097 -0.50070 -0.49732 -0.48644 -0.48182 -0.47654 -0.45931 -0.44375 -0.43012 -0.41823 -0.41018 -0.39717 -0.39509 -0.37868 -0.37362 -0.36909 -0.35898 -0.35493 -0.34433 -0.34253 -0.32872 -0.32617 -0.31664 -0.30608 -0.29838 -0.28351 -0.25302 -0.07718 -0.04843 -0.04570 -0.03053 -0.02432 -0.00319 0.00172 0.01181 0.01400 0.02203 0.02424 0.02608 0.04072 0.04360 0.04586 0.05119 0.05567 0.06621 0.06823 0.07064 0.07448 0.08329 0.08618 0.09481 0.09717 0.09919 0.10668 0.10778 0.11017 0.11465 0.11923 0.12021 0.13014 0.13349 0.13719 0.14322 0.14781 0.14810 0.15225 0.15412 0.15697 0.16008 0.16442 0.16883 0.17437 0.17907 0.18122 0.18628 0.19046 0.19205 0.19368 0.20187 0.20560 0.21159 0.21422 0.21471 0.21801 0.22396 0.22999 0.23333 0.23847 0.24277 0.24501 0.24913 0.25006 0.25442 0.26121 0.26722 0.26936 0.27217 0.27670 0.28461 0.29278 0.30100 0.31282 0.31557 0.31937 0.32111 0.32623 0.32676 0.33558 0.34342 0.34488 0.36321 0.36856 0.37345 0.37850 0.38667 0.39016 0.40030 0.40187 0.41326 0.42332 0.43014 0.43691 0.44933 0.45184 0.45334 0.46102 0.47147 0.47769 0.48638 0.49261 0.49674 0.50992 0.51358 0.51597 0.51963 0.53094 0.53433 0.56568 0.57333 0.57628 0.58766 0.59611 0.60755 0.61137 0.62432 0.63408 0.63570 0.64536 0.65483 0.66734 0.67566 0.68484 0.69569 0.69929 0.70170 0.71129 0.71928 0.72228 0.73442 0.74337 0.75729 0.77023 0.77421 0.78029 0.80286 0.81017 0.82024 0.82760 0.83187 0.83779 0.83947 0.84451 0.85044 0.85832 0.86105 0.86995 0.87536 0.88285 0.88875 0.89131 0.91220 0.91890 0.93192 0.93639 0.94926 0.96366 0.97267 0.98940 1.00551 1.03010 1.04860 1.06477 1.07237 1.08730 1.09438 1.11186 1.12310 1.15080 1.16118 1.16978 1.18601 1.19397 1.20747 1.21174 1.22177 1.23305 1.25790 1.27345 1.27567 1.28657 1.30188 1.32729 1.33181 1.36380 1.39064 1.40733 1.41425 1.42553 1.44361 1.46326 1.47992 1.49090 1.51216 1.53363 1.54390 1.55112 1.57136 1.59863 1.60174 1.61976 1.62519 1.64193 1.65811 1.67720 1.68844 1.69080 1.70923 1.71622 1.72504 1.73567 1.75146 1.78405 1.78785 1.79875 1.80310 1.81207 1.82005 1.83472 1.84813 1.85063 1.87001 1.90745 1.92481 1.93744 1.96095 1.98912 2.00340 2.02164 2.04815 2.08647 2.09405 2.11386 2.12216 2.15352 2.17913 2.19570 2.21680 2.25320 2.26302 2.26904 2.27210 2.28263 2.29527 2.30874 2.31852 2.33088 2.34080 2.36725 2.37115 2.38746 2.41935 2.44593 2.46650 2.49506 2.51493 2.51703 2.52739 2.56327 2.58451 2.59240 2.60317 2.62116 2.66237 2.67854 2.69689 2.70714 2.72415 2.75320 2.77709 2.79707 2.81712 2.84119 2.85974 2.86484 2.88079 2.89074 2.89391 2.93824 2.94581 2.95317 2.97310 2.99094 2.99488 3.00149 3.02379 3.06158 3.08463 3.12108 3.14087 3.22851 3.29857 3.34286 3.35583 3.37107 3.39345 3.40771 3.45620 3.49064 3.56971 3.58355 3.74510 3.77080 3.83339 3.91301 3.94744 3.98994 4.01678 4.05918 4.10617 4.19730 4.21528 4.29017 4.37613 4.57010 4.86663 5.07670 5.09539 5.21475 5.22672 5.71796 5.80375 7.99059 9.72241 9.78086 9.81169 17.31093 17.41679 17.43740 23.30266 23.71418 23.82954 23.84503 23.85783 23.90916 23.92424 23.95712 24.28455 25.86406 25.87573 25.89192 25.94875 26.03751 26.04333 26.36322 26.45248 26.73448 35.46636 49.99416 50.04411 189.18060 215.71280 215.78062 215.82961 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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.165089 0.362383 -0.191903 -0.109229 -0.325395 -0.346751 -0.022518 -0.222666 0.507861 -0.275137 -0.842027 0.070884 0.009171 -0.338089 0.165106 0.129374 0.223106 0.243960 0.217550 0.199857 0.191803 0.190863 0.164006 0.162879 -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 Cl Cl Cl S O O N C C C C C C C C C -0.165089 0.362383 -0.191903 -0.109229 -0.325395 -0.346751 -0.022518 0.000440 0.751821 0.142270 -0.459362 0.070884 0.009171 -0.174084 0.327985 0.129374 -0.00000 2.03511845e+00 2.05590408e-01 1.73976920e-01 2.54459537e+02 -1.26169124e+01 2.51455358e+02 3.24435768e+00 4.40269781e+00 2.03394398e+02 -23.4518 -9.4730 0.0025 0.0028 0.0030 9.7821 19.0738 32.1149 51.8463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0928 31.6958 51.6639 70.0095 104.9211 122.4339 156.4565 163.9041 201.7362 237.0169 260.1482 270.5928 289.4862 311.5192 330.5484 365.6112 382.8802 414.9682 440.7809 496.4956 534.8994 576.8598 619.7168 636.0121 675.6692 690.3048 717.7416 745.8500 748.0823 758.7028 810.4392 854.6300 908.3672 922.3780 955.4116 990.3651 998.7647 1009.0856 1033.4629 1066.5475 1109.9745 1129.1565 1189.2252 1214.8878 1227.1385 1241.8674 1261.5323 1300.2109 1318.3133 1348.1708 1368.7153 1377.8518 1411.4502 1457.0685 1465.2800 1714.9217 1733.6193 1805.1857 3006.1913 3025.8766 3035.8250 3056.5205 3075.0157 3123.9946 3140.5960 3162.0148 7.9898 7.7655 4.0734 3.8738 8.6197 10.6437 13.1284 12.9187 7.5131 6.6040 8.5295 8.7653 10.5954 28.3751 20.2831 4.0136 2.9175 10.5053 17.6061 7.0950 6.2616 5.3504 3.4325 2.4558 2.1920 12.5960 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19.129456 0.430007e+07 6.633476 15.274142 r ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1728 0.5226 0.4422 5.2179 -104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558 15.1544 -17.2210 2.0666 2.5142 -2.5692 3.5558 14.6500 2.7398 -3.1111 -2.6312 -10.6455 -15.8447 10.3444 -3.5233 30.1097 -2.5906 -3942.2101 -1239.6768 -969.5110 -38.2231 -42.6464 12.8446 19.8484 -15.3536 14.3653 -854.3560 -815.9776 -374.6926 -7.0216 1.1397 7.0273 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2332.0288121 2.894E-9 7.92E-6 0.1600979 0.1756227 -2331.8531894 -2331.8522452 -2331.9141658 11.6124864,-12.4122414,0.799755,1.1773223,0.4142045,3.796433 C01 [X(C9H8Cl3N1O2S1)] 2.0143921 -0.0085015 -0.3954674 -0.1967992 0.0769216 0.0499811 0.0148732 -0.9406836 -0.319788 -0.0453377 -0.3358302 -0.3216793 -1.0791959 0.1205611 0.2578095 0.0994895 -0.1657742 -0.0430376 0.0811938 -0.0339945 -0.2195818 -0.2186336 -0.1252341 0.1727397 -0.1115163 -0.5065348 0.3988948 0.0627501 0.4185708 -0.684195 0.8413221 -0.0260322 -0.0536193 -0.0827506 -0.0149193 0.0181191 -0.2339926 -0.0015259 0.1086512 -0.7357261 -0.3449153 0.2452205 0.0318796 -1.8930071 0.5725636 0.0960777 0.5116828 -0.7403828 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8023,-1.8012,-.6969;-3.7798,.124,.3334;-1.548,1.0207,-1.3808;-1.1757,.1882,1.5167;.8221,-2.1834,1.3844;.82,2.3482,.6076;.4548,.0876,1.0207;2.508,-.7807,.2804;2.6705,.7308,.5454;2.3187,-1.1283,-1.2226;3.5527,1.5216,-.4241;1.2129,-1.1166,.9767;1.2454,1.222,.6863;3.1331,-.261,-2.1397;3.6592,.913,-1.7927;-2.0458,-.1231,-.0868;3.3248,-1.3628,.7024;3.0686,.8472,1.5608;1.263,-1.0309,-1.5067;2.5674,-2.1822,-1.3671;4.5573,1.6116,.0019;3.1739,2.5461,-.499;3.2561,-.6282,-3.1547;4.2256,1.4838,-2.5233; Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8023,-1.8012,-.6969;-3.7798,.124,.3334;-1.548,1.0207,-1.3808;-1.1757,.1882,1.5167;.8221,-2.1834,1.3844;.82,2.3482,.6076;.4548,.0876,1.0207;2.508,-.7807,.2804;2.6705,.7308,.5454;2.3187,-1.1283,-1.2226;3.5527,1.5216,-.4241;1.2129,-1.1166,.9767;1.2454,1.222,.6863;3.1331,-.261,-2.1397;3.6592,.913,-1.7927;-2.0458,-.1231,-.0868;3.3248,-1.3628,.7024;3.0686,.8472,1.5608;1.263,-1.0309,-1.5067;2.5674,-2.1822,-1.3671;4.5573,1.6116,.0019;3.1739,2.5461,-.499;3.2561,-.6282,-3.1547;4.2256,1.4838,-2.5233; oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/water/CONF6/opt-b3lyp #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 captan 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 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 705 448 76 76 1708.6610890723 24 24 24 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 -0.0309805356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.945944 0.000000 2.914661 2.953486 0.000000 3.041451 2.861031 3.037566 0.000000 3.371261 5.254151 4.850751 3.103746 0.000000 5.078944 5.116614 3.365023 3.078092 4.597725 0.000000 3.407667 4.290117 3.263265 1.707194 2.329106 2.326879 0.000000 4.536043 6.352799 4.738759 4.004637 2.455432 3.570222 2.349028 0.000000 5.287743 6.482181 4.646482 4.003826 3.551524 2.458460 2.355614 1.543137 0.000000 4.208522 6.417238 4.426587 4.631162 3.185842 4.205012 3.159929 1.554236 2.589634 0.000000 6.308013 7.502787 5.213760 5.282228 4.945078 3.035696 3.706854 2.624453 1.530862 3.030229 0.000000 3.515826 5.184579 4.212879 2.774803 1.207067 3.506522 1.423677 1.508370 2.392412 2.461678 3.794324 0.000000 4.510146 5.155789 3.480848 2.760405 3.501939 1.206421 1.422600 2.402051 1.513925 3.212482 2.578056 2.356835 0.000000 5.367652 7.351990 4.912340 5.668862 4.632022 4.439107 4.157252 2.552897 2.899555 1.502177 2.509315 3.759117 3.707919 0.000000 6.196431 7.776967 5.224596 5.903686 5.266054 3.985273 4.343384 2.913992 2.545125 2.507815 1.501579 4.215865 3.473822 1.332466 0.000000 1.802069 1.801176 1.797324 1.850764 3.825483 3.847416 2.743011 4.615742 4.834509 4.620557 5.844845 3.568962 3.638571 5.572631 6.044096 0.000000 5.332698 7.267877 5.810769 4.829404 2.720705 4.478243 3.231418 1.088166 2.199113 2.184715 3.104902 2.143834 3.317461 3.054216 3.393640 5.568086 0.000000 5.986411 6.994968 5.476848 4.295369 3.776631 2.866645 2.775032 2.145645 1.096814 3.494644 2.151456 2.764347 2.056527 3.863369 3.405729 5.460188 2.384685 0.000000 3.262725 5.490897 3.482369 4.071184 3.143453 4.010623 2.879623 2.192333 3.048919 1.097549 3.595788 2.485394 3.144086 2.119075 3.098762 3.713327 3.039956 4.024558 0.000000 4.437149 6.963960 5.214884 5.286344 3.258333 5.241887 3.913646 2.163773 3.486280 1.092411 3.946891 2.909183 4.189599 2.146642 3.309643 5.211578 2.351170 4.242785 1.745351 0.000000 7.251239 8.475258 6.287796 6.098192 5.501405 3.857104 4.493487 3.162270 2.152066 3.744091 1.094957 4.424771 3.404287 3.181430 2.124944 6.827810 3.294949 2.287034 4.484560 4.497452 0.000000 6.610668 7.410324 5.039955 5.342419 5.607731 2.608570 3.968293 3.481109 2.153928 3.841431 1.094888 4.408945 2.622455 3.251658 2.139216 5.877110 4.092132 2.672022 4.178771 4.845462 1.743011 0.000000 5.744931 7.889016 5.380083 6.490689 5.380210 5.380378 5.078758 3.518858 3.985060 2.204956 3.487892 4.634828 4.713744 1.086385 2.095892 6.146351 3.927027 4.944451 2.617327 2.466754 4.083374 4.139533 0.000000 7.103642 8.607849 5.903740 6.868279 6.348379 4.706142 5.359850 3.992221 3.521672 3.485817 2.204709 5.299812 4.387640 2.093983 1.086385 6.917293 4.395364 4.292225 4.016665 4.186367 2.550119 2.516438 2.408061 0.000000 C9H8Cl3NO2S 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9644,1.5432,.9802;-3.8402,-.5181,.0256;-1.3443,-1.2716,1.4134;-1.3984,-.217,-1.4347;.3473,2.3475,-1.3381;.9003,-2.1974,-.9164;.2597,.031,-1.1124;2.2851,1.0712,-.5347;2.5698,-.3927,-.9313;2.2369,1.2976,1.0022;3.6351,-1.1422,-.1269;.8902,1.3063,-1.0584;1.1959,-1.0283,-.954;3.2369,.468,1.756;3.8368,-.6156,1.2648;-2.1037,-.1084,.2729;2.9832,1.7662,-.9969;2.8571,-.3983,-1.9898;1.237,1.0658,1.3909;2.3912,2.3609,1.1995;4.5873,-1.0927,-.6651;3.3747,-2.205,-.0904;3.4387,.78,2.7769;4.5397,-1.1664,1.8835; 0.6459036 0.2555736 0.2467748 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= 432 RedAO= T EigKep= 2.24D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 442 442 442 442 442 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.02881207661 -2332.02881208 1 2.325987120299e+03 -8.935155942432e+03 2.568501967699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 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. PT125.800S 2023-02-28T08:39:59.000 -101.59375 -101.58686 -101.58571 -88.92955 -19.14396 -19.14274 -14.40600 -10.39676 -10.31771 -10.31698 -10.20451 -10.20409 -10.18339 -10.17802 -10.17106 -10.17016 -9.50811 -9.50155 -9.50041 -8.01264 -7.27353 -7.26701 -7.26584 -7.26248 -7.26213 -7.25583 -7.25554 -7.25469 -7.25442 -5.97823 -5.97343 -5.96413 -1.10061 -1.08448 -0.99073 -0.96095 -0.86553 -0.86250 -0.85594 -0.80490 -0.76951 -0.75391 -0.68490 -0.65934 -0.63148 -0.62278 -0.56719 -0.53106 -0.52267 -0.51097 -0.50070 -0.49732 -0.48644 -0.48182 -0.47654 -0.45931 -0.44375 -0.43012 -0.41823 -0.41018 -0.39717 -0.39509 -0.37868 -0.37362 -0.36909 -0.35898 -0.35493 -0.34433 -0.34253 -0.32872 -0.32617 -0.31664 -0.30608 -0.29838 -0.28351 -0.25302 -0.07718 -0.04843 -0.04570 -0.03053 -0.02432 -0.00319 0.00172 0.01181 0.01400 0.02203 0.02424 0.02608 0.04072 0.04360 0.04586 0.05119 0.05567 0.06621 0.06823 0.07064 0.07448 0.08329 0.08618 0.09481 0.09717 0.09919 0.10668 0.10778 0.11017 0.11465 0.11923 0.12021 0.13014 0.13349 0.13719 0.14322 0.14781 0.14810 0.15225 0.15412 0.15697 0.16008 0.16442 0.16883 0.17437 0.17907 0.18122 0.18628 0.19046 0.19205 0.19368 0.20187 0.20560 0.21159 0.21422 0.21471 0.21801 0.22396 0.22999 0.23333 0.23847 0.24277 0.24501 0.24913 0.25006 0.25442 0.26121 0.26722 0.26936 0.27217 0.27670 0.28461 0.29278 0.30100 0.31282 0.31557 0.31937 0.32111 0.32623 0.32676 0.33558 0.34342 0.34488 0.36321 0.36856 0.37345 0.37850 0.38667 0.39016 0.40030 0.40187 0.41326 0.42332 0.43014 0.43691 0.44933 0.45184 0.45334 0.46102 0.47147 0.47769 0.48638 0.49261 0.49674 0.50992 0.51358 0.51597 0.51963 0.53094 0.53433 0.56568 0.57333 0.57628 0.58766 0.59611 0.60755 0.61137 0.62432 0.63408 0.63570 0.64536 0.65483 0.66734 0.67566 0.68484 0.69569 0.69929 0.70170 0.71129 0.71928 0.72228 0.73442 0.74337 0.75729 0.77023 0.77421 0.78029 0.80286 0.81017 0.82024 0.82760 0.83187 0.83779 0.83947 0.84451 0.85044 0.85832 0.86105 0.86995 0.87536 0.88285 0.88875 0.89131 0.91220 0.91890 0.93192 0.93639 0.94926 0.96366 0.97267 0.98940 1.00551 1.03010 1.04860 1.06477 1.07237 1.08730 1.09438 1.11186 1.12310 1.15080 1.16118 1.16978 1.18601 1.19397 1.20747 1.21174 1.22177 1.23305 1.25790 1.27345 1.27567 1.28657 1.30188 1.32729 1.33181 1.36380 1.39064 1.40733 1.41425 1.42553 1.44361 1.46326 1.47992 1.49090 1.51216 1.53363 1.54390 1.55112 1.57136 1.59863 1.60174 1.61976 1.62519 1.64193 1.65811 1.67720 1.68844 1.69080 1.70923 1.71622 1.72504 1.73567 1.75146 1.78405 1.78785 1.79875 1.80310 1.81207 1.82005 1.83472 1.84813 1.85063 1.87001 1.90745 1.92481 1.93744 1.96095 1.98912 2.00340 2.02164 2.04815 2.08647 2.09405 2.11386 2.12216 2.15352 2.17913 2.19570 2.21680 2.25320 2.26302 2.26904 2.27210 2.28263 2.29527 2.30874 2.31852 2.33088 2.34080 2.36725 2.37115 2.38746 2.41935 2.44593 2.46650 2.49506 2.51493 2.51703 2.52739 2.56327 2.58451 2.59240 2.60317 2.62116 2.66237 2.67854 2.69689 2.70714 2.72415 2.75320 2.77709 2.79707 2.81712 2.84119 2.85974 2.86484 2.88079 2.89074 2.89391 2.93824 2.94581 2.95317 2.97310 2.99094 2.99488 3.00149 3.02379 3.06158 3.08463 3.12108 3.14087 3.22851 3.29857 3.34286 3.35583 3.37107 3.39345 3.40771 3.45620 3.49064 3.56971 3.58355 3.74510 3.77080 3.83339 3.91301 3.94744 3.98994 4.01678 4.05918 4.10617 4.19730 4.21528 4.29017 4.37613 4.57010 4.86663 5.07670 5.09539 5.21475 5.22672 5.71796 5.80375 7.99059 9.72241 9.78086 9.81169 17.31093 17.41679 17.43740 23.30266 23.71418 23.82954 23.84503 23.85783 23.90916 23.92424 23.95712 24.28455 25.86406 25.87573 25.89192 25.94875 26.03751 26.04333 26.36322 26.45248 26.73448 35.46636 49.99416 50.04411 189.18060 215.71280 215.78062 215.82961 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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.165089 0.362383 -0.191903 -0.109229 -0.325395 -0.346751 -0.022518 -0.222666 0.507861 -0.275137 -0.842027 0.070885 0.009172 -0.338089 0.165106 0.129374 0.223106 0.243960 0.217550 0.199857 0.191803 0.190863 0.164006 0.162879 -0.00000 5.1728 0.5226 0.4422 5.2179 -104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558 15.1544 -17.2210 2.0666 2.5142 -2.5692 3.5558 14.6500 2.7398 -3.1111 -2.6312 -10.6455 -15.8447 10.3443 -3.5233 30.1097 -2.5906 -3942.2101 -1239.6768 -969.5110 -38.2231 -42.6464 12.8446 19.8484 -15.3536 14.3653 -854.3560 -815.9776 -374.6926 -7.0216 1.1397 7.0273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-02-28T00:00:00.000 0 Wavefunction captan CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2332.0288121 RMSD=2.743e-09 Dipole=2.0143924,-0.0085013,-0.3954678 Quadrupole=11.6124901,-12.4122435,0.7997534,1.1773234,0.4142057,3.7964338 PG=C01 [X(C9H8Cl3N1O2S1)] 0 -1.8023008601 -1.8012163586 -0.6969222928 0 -3.779775847 0.1240267563 0.3334264226 0 -1.5480270046 1.0206556331 -1.3807590186 0 -1.1756858167 0.1881887207 1.5166824521 0 0.8220867126 -2.1834443701 1.3843980791 0 0.8199718915 2.3481864876 0.6076121365 0 0.4547745772 0.0875790972 1.0207095055 0 2.5080493549 -0.780675522 0.2803524786 0 2.6704580547 0.730825328 0.5454220644 0 2.3186870634 -1.1283402871 -1.2226180749 0 3.5526789557 1.5215510983 -0.4241019592 0 1.2128985218 -1.1166497177 0.9766893028 0 1.2453711642 1.2220001215 0.6862901091 0 3.1330587541 -0.2609681085 -2.1396789093 0 3.6591906965 0.9130268008 -1.7927119193 0 -2.0458407943 -0.1231467828 -0.0868221848 0 3.3248173981 -1.3628000205 0.7024036349 0 3.0685933803 0.8472392867 1.5607724514 0 1.2630303656 -1.0309256154 -1.5067198948 0 2.5673669909 -2.1822125585 -1.3670972679 0 4.5573269135 1.6115826811 0.0019347968 0 3.1738994715 2.5461011116 -0.4989554487 0 3.2561185774 -0.6281801553 -3.1546877985 0 4.225562559 1.4837525745 -2.5232782834 Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8023,-1.8012,-.6969;-3.7798,.124,.3334;-1.548,1.0207,-1.3808;-1.1757,.1882,1.5167;.8221,-2.1834,1.3844;.82,2.3482,.6076;.4548,.0876,1.0207;2.508,-.7807,.2804;2.6705,.7308,.5454;2.3187,-1.1283,-1.2226;3.5527,1.5216,-.4241;1.2129,-1.1166,.9767;1.2454,1.222,.6863;3.1331,-.261,-2.1397;3.6592,.913,-1.7927;-2.0458,-.1231,-.0868;3.3248,-1.3628,.7024;3.0686,.8472,1.5608;1.263,-1.0309,-1.5067;2.5674,-2.1822,-1.3671;4.5573,1.6116,.0019;3.1739,2.5461,-.499;3.2561,-.6282,-3.1547;4.2256,1.4838,-2.5233; oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/water/CONF6/opt-b3lyp #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 captan 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 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 705 448 76 76 1708.6610890723 24 24 24 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 -0.0309805356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.945944 0.000000 2.914661 2.953486 0.000000 3.041451 2.861031 3.037566 0.000000 3.371261 5.254151 4.850751 3.103746 0.000000 5.078944 5.116614 3.365023 3.078092 4.597725 0.000000 3.407667 4.290117 3.263265 1.707194 2.329106 2.326879 0.000000 4.536043 6.352799 4.738759 4.004637 2.455432 3.570222 2.349028 0.000000 5.287743 6.482181 4.646482 4.003826 3.551524 2.458460 2.355614 1.543137 0.000000 4.208522 6.417238 4.426587 4.631162 3.185842 4.205012 3.159929 1.554236 2.589634 0.000000 6.308013 7.502787 5.213760 5.282228 4.945078 3.035696 3.706854 2.624453 1.530862 3.030229 0.000000 3.515826 5.184579 4.212879 2.774803 1.207067 3.506522 1.423677 1.508370 2.392412 2.461678 3.794324 0.000000 4.510146 5.155789 3.480848 2.760405 3.501939 1.206421 1.422600 2.402051 1.513925 3.212482 2.578056 2.356835 0.000000 5.367652 7.351990 4.912340 5.668862 4.632022 4.439107 4.157252 2.552897 2.899555 1.502177 2.509315 3.759117 3.707919 0.000000 6.196431 7.776967 5.224596 5.903686 5.266054 3.985273 4.343384 2.913992 2.545125 2.507815 1.501579 4.215865 3.473822 1.332466 0.000000 1.802069 1.801176 1.797324 1.850764 3.825483 3.847416 2.743011 4.615742 4.834509 4.620557 5.844845 3.568962 3.638571 5.572631 6.044096 0.000000 5.332698 7.267877 5.810769 4.829404 2.720705 4.478243 3.231418 1.088166 2.199113 2.184715 3.104902 2.143834 3.317461 3.054216 3.393640 5.568086 0.000000 5.986411 6.994968 5.476848 4.295369 3.776631 2.866645 2.775032 2.145645 1.096814 3.494644 2.151456 2.764347 2.056527 3.863369 3.405729 5.460188 2.384685 0.000000 3.262725 5.490897 3.482369 4.071184 3.143453 4.010623 2.879623 2.192333 3.048919 1.097549 3.595788 2.485394 3.144086 2.119075 3.098762 3.713327 3.039956 4.024558 0.000000 4.437149 6.963960 5.214884 5.286344 3.258333 5.241887 3.913646 2.163773 3.486280 1.092411 3.946891 2.909183 4.189599 2.146642 3.309643 5.211578 2.351170 4.242785 1.745351 0.000000 7.251239 8.475258 6.287796 6.098192 5.501405 3.857104 4.493487 3.162270 2.152066 3.744091 1.094957 4.424771 3.404287 3.181430 2.124944 6.827810 3.294949 2.287034 4.484560 4.497452 0.000000 6.610668 7.410324 5.039955 5.342419 5.607731 2.608570 3.968293 3.481109 2.153928 3.841431 1.094888 4.408945 2.622455 3.251658 2.139216 5.877110 4.092132 2.672022 4.178771 4.845462 1.743011 0.000000 5.744931 7.889016 5.380083 6.490689 5.380210 5.380378 5.078758 3.518858 3.985060 2.204956 3.487892 4.634828 4.713744 1.086385 2.095892 6.146351 3.927027 4.944451 2.617327 2.466754 4.083374 4.139533 0.000000 7.103642 8.607849 5.903740 6.868279 6.348379 4.706142 5.359850 3.992221 3.521672 3.485817 2.204709 5.299812 4.387640 2.093983 1.086385 6.917293 4.395364 4.292225 4.016665 4.186367 2.550119 2.516438 2.408061 0.000000 C9H8Cl3NO2S 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9644,1.5432,.9802;-3.8402,-.5181,.0256;-1.3443,-1.2716,1.4134;-1.3984,-.217,-1.4347;.3473,2.3475,-1.3381;.9003,-2.1974,-.9164;.2597,.031,-1.1124;2.2851,1.0712,-.5347;2.5698,-.3927,-.9313;2.2369,1.2976,1.0022;3.6351,-1.1422,-.1269;.8902,1.3063,-1.0584;1.1959,-1.0283,-.954;3.2369,.468,1.756;3.8368,-.6156,1.2648;-2.1037,-.1084,.2729;2.9832,1.7662,-.9969;2.8571,-.3983,-1.9898;1.237,1.0658,1.3909;2.3912,2.3609,1.1995;4.5873,-1.0927,-.6651;3.3747,-2.205,-.0904;3.4387,.78,2.7769;4.5397,-1.1664,1.8835; 0.6459036 0.2555736 0.2467748 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= 432 RedAO= T EigKep= 2.24D-06 NBF= 432 NBsUse= 432 1.00D-06 EigRej= -1.00D+00 NBFU= 432 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= 442 442 442 442 442 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.02881207661 -2332.02881208 1 2.325987120299e+03 -8.935155942432e+03 2.568501967699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324211070 LenY= 11324009918 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 4.2591 291.10 0.0004 0.000 76 77 0.70502 -2331.87229339 2 Singlet-A 4.5789 270.77 0.0008 0.000 74 77 -0.21962 75 77 0.65697 3 Singlet-A 4.8079 257.88 0.0031 0.000 76 78 0.66571 76 79 0.23269 4 Singlet-A 5.0403 245.99 0.0029 0.000 73 77 0.13752 74 77 0.14359 74 78 0.29605 74 79 0.15437 75 78 0.52387 75 79 0.19606 5 Singlet-A 5.1020 243.01 0.0014 0.000 73 77 -0.10604 73 78 0.14653 74 77 0.60609 75 77 0.20317 75 78 -0.10335 6 Singlet-A 5.1432 241.07 0.0002 0.000 76 78 -0.22987 76 79 0.66213 7 Singlet-A 5.3817 230.38 0.0004 0.000 74 78 0.15724 74 79 -0.21003 75 78 -0.27274 75 79 0.57031 8 Singlet-A 5.4066 229.32 0.0008 0.000 76 80 0.69470 9 Singlet-A 5.4375 228.02 0.0423 0.000 72 77 -0.21650 73 77 0.61344 73 78 -0.11158 74 77 0.11094 75 78 -0.13163 10 Singlet-A 5.5701 222.59 0.0012 0.000 71 77 0.17778 72 77 -0.15119 72 78 0.13602 73 78 0.42501 73 79 0.17599 74 77 -0.16719 74 80 -0.12476 75 77 -0.10111 75 80 -0.31526 PT5453.900S 2023-02-28T08:51:22.000 -101.59375 -101.58686 -101.58571 -88.92955 -19.14396 -19.14274 -14.40600 -10.39676 -10.31771 -10.31698 -10.20451 -10.20409 -10.18339 -10.17802 -10.17106 -10.17016 -9.50811 -9.50155 -9.50041 -8.01264 -7.27353 -7.26701 -7.26584 -7.26248 -7.26213 -7.25583 -7.25554 -7.25469 -7.25442 -5.97823 -5.97343 -5.96413 -1.10061 -1.08448 -0.99073 -0.96095 -0.86553 -0.86250 -0.85594 -0.80490 -0.76951 -0.75391 -0.68490 -0.65934 -0.63148 -0.62278 -0.56719 -0.53106 -0.52267 -0.51097 -0.50070 -0.49732 -0.48644 -0.48182 -0.47654 -0.45931 -0.44375 -0.43012 -0.41823 -0.41018 -0.39717 -0.39509 -0.37868 -0.37362 -0.36909 -0.35898 -0.35493 -0.34433 -0.34253 -0.32872 -0.32617 -0.31664 -0.30608 -0.29838 -0.28351 -0.25302 -0.07718 -0.04843 -0.04570 -0.03053 -0.02432 -0.00319 0.00172 0.01181 0.01400 0.02203 0.02424 0.02608 0.04072 0.04360 0.04586 0.05119 0.05567 0.06621 0.06823 0.07064 0.07448 0.08329 0.08618 0.09481 0.09717 0.09919 0.10668 0.10778 0.11017 0.11465 0.11923 0.12021 0.13014 0.13349 0.13719 0.14322 0.14781 0.14810 0.15225 0.15412 0.15697 0.16008 0.16442 0.16883 0.17437 0.17907 0.18122 0.18628 0.19046 0.19205 0.19368 0.20187 0.20560 0.21159 0.21422 0.21471 0.21801 0.22396 0.22999 0.23333 0.23847 0.24277 0.24501 0.24913 0.25006 0.25442 0.26121 0.26722 0.26936 0.27217 0.27670 0.28461 0.29278 0.30100 0.31282 0.31557 0.31937 0.32111 0.32623 0.32676 0.33558 0.34342 0.34488 0.36321 0.36856 0.37345 0.37850 0.38667 0.39016 0.40030 0.40187 0.41326 0.42332 0.43014 0.43691 0.44933 0.45184 0.45334 0.46102 0.47147 0.47769 0.48638 0.49261 0.49674 0.50992 0.51358 0.51597 0.51963 0.53094 0.53433 0.56568 0.57333 0.57628 0.58766 0.59611 0.60755 0.61137 0.62432 0.63408 0.63570 0.64536 0.65483 0.66734 0.67566 0.68484 0.69569 0.69929 0.70170 0.71129 0.71928 0.72228 0.73442 0.74337 0.75729 0.77023 0.77421 0.78029 0.80286 0.81017 0.82024 0.82760 0.83187 0.83779 0.83947 0.84451 0.85044 0.85832 0.86105 0.86995 0.87536 0.88285 0.88875 0.89131 0.91220 0.91890 0.93192 0.93639 0.94926 0.96366 0.97267 0.98940 1.00551 1.03010 1.04860 1.06477 1.07237 1.08730 1.09438 1.11186 1.12310 1.15080 1.16118 1.16978 1.18601 1.19397 1.20747 1.21174 1.22177 1.23305 1.25790 1.27345 1.27567 1.28657 1.30188 1.32729 1.33181 1.36380 1.39064 1.40733 1.41425 1.42553 1.44361 1.46326 1.47992 1.49090 1.51216 1.53363 1.54390 1.55112 1.57136 1.59863 1.60174 1.61976 1.62519 1.64193 1.65811 1.67720 1.68844 1.69080 1.70923 1.71622 1.72504 1.73567 1.75146 1.78405 1.78785 1.79875 1.80310 1.81207 1.82005 1.83472 1.84813 1.85063 1.87001 1.90745 1.92481 1.93744 1.96095 1.98912 2.00340 2.02164 2.04815 2.08647 2.09405 2.11386 2.12216 2.15352 2.17913 2.19570 2.21680 2.25320 2.26302 2.26904 2.27210 2.28263 2.29527 2.30874 2.31852 2.33088 2.34080 2.36725 2.37115 2.38746 2.41935 2.44593 2.46650 2.49506 2.51493 2.51703 2.52739 2.56327 2.58451 2.59240 2.60317 2.62116 2.66237 2.67854 2.69689 2.70714 2.72415 2.75320 2.77709 2.79707 2.81712 2.84119 2.85974 2.86484 2.88079 2.89074 2.89391 2.93824 2.94581 2.95317 2.97310 2.99094 2.99488 3.00149 3.02379 3.06158 3.08463 3.12108 3.14087 3.22851 3.29857 3.34286 3.35583 3.37107 3.39345 3.40771 3.45620 3.49064 3.56971 3.58355 3.74510 3.77080 3.83339 3.91301 3.94744 3.98994 4.01678 4.05918 4.10617 4.19730 4.21528 4.29017 4.37613 4.57010 4.86663 5.07670 5.09539 5.21475 5.22672 5.71796 5.80375 7.99059 9.72241 9.78086 9.81169 17.31093 17.41679 17.43740 23.30266 23.71418 23.82954 23.84503 23.85783 23.90916 23.92424 23.95712 24.28455 25.86406 25.87573 25.89192 25.94875 26.03751 26.04333 26.36322 26.45248 26.73448 35.46636 49.99416 50.04411 189.18060 215.71280 215.78062 215.82961 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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.165089 0.362383 -0.191903 -0.109229 -0.325395 -0.346751 -0.022518 -0.222666 0.507861 -0.275137 -0.842027 0.070885 0.009172 -0.338089 0.165106 0.129374 0.223106 0.243960 0.217550 0.199857 0.191803 0.190863 0.164006 0.162879 -0.00000 5.1728 0.5226 0.4422 5.2179 -104.3414 -136.7168 -117.4292 2.5142 -2.5692 3.5558 15.1544 -17.2210 2.0666 2.5142 -2.5692 3.5558 14.6500 2.7398 -3.1111 -2.6312 -10.6455 -15.8447 10.3443 -3.5233 30.1097 -2.5906 -3942.2101 -1239.6768 -969.5110 -38.2231 -42.6464 12.8446 19.8484 -15.3536 14.3653 -854.3560 -815.9776 -374.6926 -7.0216 1.1397 7.0273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-02-28T00:00:00.000 0 Electronic spectrum captan CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2332.0288121 RMSD=2.807e-09 PG=C01 [X(C9H8Cl3N1O2S1)] 0 -1.8023008601 -1.8012163586 -0.6969222928 0 -3.779775847 0.1240267563 0.3334264226 0 -1.5480270046 1.0206556331 -1.3807590186 0 -1.1756858167 0.1881887207 1.5166824521 0 0.8220867126 -2.1834443701 1.3843980791 0 0.8199718915 2.3481864876 0.6076121365 0 0.4547745772 0.0875790972 1.0207095055 0 2.5080493549 -0.780675522 0.2803524786 0 2.6704580547 0.730825328 0.5454220644 0 2.3186870634 -1.1283402871 -1.2226180749 0 3.5526789557 1.5215510983 -0.4241019592 0 1.2128985218 -1.1166497177 0.9766893028 0 1.2453711642 1.2220001215 0.6862901091 0 3.1330587541 -0.2609681085 -2.1396789093 0 3.6591906965 0.9130268008 -1.7927119193 0 -2.0458407943 -0.1231467828 -0.0868221848 0 3.3248173981 -1.3628000205 0.7024036349 0 3.0685933803 0.8472392867 1.5607724514 0 1.2630303656 -1.0309256154 -1.5067198948 0 2.5673669909 -2.1822125585 -1.3670972679 0 4.5573269135 1.6115826811 0.0019347968 0 3.1738994715 2.5461011116 -0.4989554487 0 3.2561185774 -0.6281801553 -3.1546877985 0 4.225562559 1.4837525745 -2.5232782834 Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C9H8Cl3NO2S)] 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8023,-1.8012,-.6969;-3.7798,.124,.3334;-1.548,1.0207,-1.3808;-1.1757,.1882,1.5167;.8221,-2.1834,1.3844;.82,2.3482,.6076;.4548,.0876,1.0207;2.508,-.7807,.2804;2.6705,.7308,.5454;2.3187,-1.1283,-1.2226;3.5527,1.5216,-.4241;1.2129,-1.1166,.9767;1.2454,1.222,.6863;3.1331,-.261,-2.1397;3.6592,.913,-1.7927;-2.0458,-.1231,-.0868;3.3248,-1.3628,.7024;3.0686,.8472,1.5608;1.263,-1.0309,-1.5067;2.5674,-2.1822,-1.3671;4.5573,1.6116,.0019;3.1739,2.5461,-.499;3.2561,-.6282,-3.1547;4.2256,1.4838,-2.5233; oldchk=/home/apulgar/almacen/pesticidas/M/captan/gaussian/water/CONF6/opt-b3lyp #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 captan 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 35 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 824 A 728 A 728 1081 824 76 76 1708.6610890723 24 24 24 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 -0.0309805356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.945944 0.000000 2.914661 2.953486 0.000000 3.041451 2.861031 3.037566 0.000000 3.371261 5.254151 4.850751 3.103746 0.000000 5.078944 5.116614 3.365023 3.078092 4.597725 0.000000 3.407667 4.290117 3.263265 1.707194 2.329106 2.326879 0.000000 4.536043 6.352799 4.738759 4.004637 2.455432 3.570222 2.349028 0.000000 5.287743 6.482181 4.646482 4.003826 3.551524 2.458460 2.355614 1.543137 0.000000 4.208522 6.417238 4.426587 4.631162 3.185842 4.205012 3.159929 1.554236 2.589634 0.000000 6.308013 7.502787 5.213760 5.282228 4.945078 3.035696 3.706854 2.624453 1.530862 3.030229 0.000000 3.515826 5.184579 4.212879 2.774803 1.207067 3.506522 1.423677 1.508370 2.392412 2.461678 3.794324 0.000000 4.510146 5.155789 3.480848 2.760405 3.501939 1.206421 1.422600 2.402051 1.513925 3.212482 2.578056 2.356835 0.000000 5.367652 7.351990 4.912340 5.668862 4.632022 4.439107 4.157252 2.552897 2.899555 1.502177 2.509315 3.759117 3.707919 0.000000 6.196431 7.776967 5.224596 5.903686 5.266054 3.985273 4.343384 2.913992 2.545125 2.507815 1.501579 4.215865 3.473822 1.332466 0.000000 1.802069 1.801176 1.797324 1.850764 3.825483 3.847416 2.743011 4.615742 4.834509 4.620557 5.844845 3.568962 3.638571 5.572631 6.044096 0.000000 5.332698 7.267877 5.810769 4.829404 2.720705 4.478243 3.231418 1.088166 2.199113 2.184715 3.104902 2.143834 3.317461 3.054216 3.393640 5.568086 0.000000 5.986411 6.994968 5.476848 4.295369 3.776631 2.866645 2.775032 2.145645 1.096814 3.494644 2.151456 2.764347 2.056527 3.863369 3.405729 5.460188 2.384685 0.000000 3.262725 5.490897 3.482369 4.071184 3.143453 4.010623 2.879623 2.192333 3.048919 1.097549 3.595788 2.485394 3.144086 2.119075 3.098762 3.713327 3.039956 4.024558 0.000000 4.437149 6.963960 5.214884 5.286344 3.258333 5.241887 3.913646 2.163773 3.486280 1.092411 3.946891 2.909183 4.189599 2.146642 3.309643 5.211578 2.351170 4.242785 1.745351 0.000000 7.251239 8.475258 6.287796 6.098192 5.501405 3.857104 4.493487 3.162270 2.152066 3.744091 1.094957 4.424771 3.404287 3.181430 2.124944 6.827810 3.294949 2.287034 4.484560 4.497452 0.000000 6.610668 7.410324 5.039955 5.342419 5.607731 2.608570 3.968293 3.481109 2.153928 3.841431 1.094888 4.408945 2.622455 3.251658 2.139216 5.877110 4.092132 2.672022 4.178771 4.845462 1.743011 0.000000 5.744931 7.889016 5.380083 6.490689 5.380210 5.380378 5.078758 3.518858 3.985060 2.204956 3.487892 4.634828 4.713744 1.086385 2.095892 6.146351 3.927027 4.944451 2.617327 2.466754 4.083374 4.139533 0.000000 7.103642 8.607849 5.903740 6.868279 6.348379 4.706142 5.359850 3.992221 3.521672 3.485817 2.204709 5.299812 4.387640 2.093983 1.086385 6.917293 4.395364 4.292225 4.016665 4.186367 2.550119 2.516438 2.408061 0.000000 C9H8Cl3NO2S 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 0 292.5257999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;7;5;6;4;17;18;19;20;21;22;23;24/rA:24nCl0Cl0Cl0S0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9644,1.5432,.9802;-3.8402,-.5181,.0256;-1.3443,-1.2716,1.4134;-1.3984,-.217,-1.4347;.3473,2.3475,-1.3381;.9003,-2.1974,-.9164;.2597,.031,-1.1124;2.2851,1.0712,-.5347;2.5698,-.3927,-.9313;2.2369,1.2976,1.0022;3.6351,-1.1422,-.1269;.8902,1.3063,-1.0584;1.1959,-1.0283,-.954;3.2369,.468,1.756;3.8368,-.6156,1.2648;-2.1037,-.1084,.2729;2.9832,1.7662,-.9969;2.8571,-.3983,-1.9898;1.237,1.0658,1.3909;2.3912,2.3609,1.1995;4.5873,-1.0927,-.6651;3.3747,-2.205,-.0904;3.4387,.78,2.7769;4.5397,-1.1664,1.8835; 0.6459036 0.2555736 0.2467748 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= 728 RedAO= T EigKep= 1.46D-06 NBF= 728 NBsUse= 728 1.00D-06 EigRej= -1.00D+00 NBFU= 728 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= 809 809 809 809 809 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2332.03077912231 -2332.08842291027 -0.057643787955 -2332.08570096799 0.002721942281 -2332.08954633464 -0.003845366648 -2332.08962984684 -0.000083512205 -2332.08963175588 -0.000001909040 -2332.08963240399 -0.000000648105 -2332.08963247606 -0.000000072078 -2332.08963248157 -0.000000005509 -2332.08963248226 -0.000000000688 -2332.08963248222 0.000000000045 -2332.08963248 11 2.325738153225e+03 -8.935475345330e+03 2.569009517265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323248910 LenY= 11322569110 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. 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1.66276 1.66718 1.68836 1.69910 1.70325 1.72129 1.72946 1.73399 1.75757 1.77482 1.78345 1.78821 1.81041 1.81919 1.82344 1.83005 1.84104 1.85971 1.87097 1.87741 1.88306 1.90630 1.91229 1.91578 1.92552 1.94987 1.96773 1.97382 1.98035 1.99000 2.00298 2.01374 2.01727 2.03583 2.04232 2.04826 2.05684 2.06502 2.07182 2.07921 2.09323 2.10082 2.10542 2.11793 2.12761 2.14261 2.15324 2.15836 2.16322 2.17413 2.18853 2.19957 2.20664 2.22490 2.23544 2.24810 2.25866 2.27229 2.27760 2.28508 2.28874 2.29764 2.30218 2.31798 2.32712 2.33338 2.35046 2.36808 2.38231 2.38663 2.38721 2.39592 2.40267 2.41616 2.44728 2.45154 2.49198 2.49506 2.50616 2.53585 2.53712 2.56022 2.56553 2.58779 2.60024 2.62284 2.63275 2.67650 2.72065 2.74149 2.77340 2.78424 2.81320 2.82233 2.83193 2.83867 2.84435 2.85652 2.86592 2.87418 2.88578 2.89832 2.90741 2.91665 2.93033 2.94044 2.94204 2.94266 2.95897 2.97706 2.99650 3.00870 3.01326 3.04909 3.07330 3.07533 3.09244 3.11100 3.14987 3.15967 3.17135 3.17896 3.18345 3.19177 3.21066 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5.53041 5.56884 5.58143 5.58762 5.60008 5.60403 5.61251 5.62860 5.64577 5.69043 5.70870 5.72480 5.74684 5.77730 5.78453 5.80748 5.81302 5.86160 5.87600 5.88690 5.98401 6.20146 6.32629 6.35355 6.61933 6.66469 6.69619 6.82693 7.08634 7.11656 7.12388 7.15660 7.17885 7.19252 7.23607 7.27783 7.33236 7.34479 7.36024 7.38117 7.40073 7.43459 7.45615 7.47417 7.51912 7.54385 7.58972 7.60499 7.60946 7.66045 7.66895 7.69799 7.70816 7.76853 7.81083 7.84528 7.85811 7.91841 7.92373 8.04665 8.08931 8.18227 8.19204 8.22574 8.23571 8.30053 8.33992 8.36075 8.47288 8.50927 8.55068 8.69049 8.91682 9.12588 9.94791 9.99971 10.02194 10.42532 10.50481 10.74913 11.05208 11.29629 14.38744 14.39549 14.42755 14.43170 14.67702 14.68008 14.81843 14.83284 15.05315 15.07755 17.47798 17.79667 17.86182 23.49935 24.18598 24.47074 24.51131 24.52153 24.57306 25.06460 25.09403 25.78807 25.99328 26.05403 26.07414 26.28842 26.50641 26.63263 27.80128 27.87219 28.01184 35.96499 50.45607 50.46716 189.56192 215.98763 216.03552 216.07163 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 Cl Cl Cl S O O N C C C C C C C C C H H H H H H H H -0.559260 -0.205024 -0.589430 -0.263833 -0.803622 -0.818325 -0.278695 -0.693822 0.103767 0.183169 0.131057 1.103079 0.708520 -0.438589 -0.287593 1.444458 0.122002 0.153918 0.214948 0.159233 0.156997 0.156603 0.152498 0.147943 -0.00000 5.1084 0.5211 0.4698 5.1564 -103.7073 -136.0108 -116.8090 2.5884 -2.7783 3.5122 15.1351 -17.1684 2.0333 2.5884 -2.7783 3.5122 10.7608 2.5748 -3.5891 -3.5561 -10.4261 -15.7311 9.2818 -3.5404 29.9817 -2.4668 -3921.5320 -1235.0269 -966.5367 -35.1312 -47.3249 13.0396 19.5305 -17.6946 14.0553 -851.3572 -814.5181 -373.3345 -6.8907 0.6734 7.2410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-02-28T00:00:00.000 0 Single Point captan CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2332.0896325 RMSD=6.990e-09 Dipole=1.98815,-0.0113772,-0.4033062 Quadrupole=11.6448448,-12.3878219,0.7429771,1.128285,0.5703868,3.7816108 PG=C01 [X(C9H8Cl3N1O2S1)] 0 -1.8023008601 -1.8012163586 -0.6969222928 0 -3.779775847 0.1240267563 0.3334264226 0 -1.5480270046 1.0206556331 -1.3807590186 0 -1.1756858167 0.1881887207 1.5166824521 0 0.8220867126 -2.1834443701 1.3843980791 0 0.8199718915 2.3481864876 0.6076121365 0 0.4547745772 0.0875790972 1.0207095055 0 2.5080493549 -0.780675522 0.2803524786 0 2.6704580547 0.730825328 0.5454220644 0 2.3186870634 -1.1283402871 -1.2226180749 0 3.5526789557 1.5215510983 -0.4241019592 0 1.2128985218 -1.1166497177 0.9766893028 0 1.2453711642 1.2220001215 0.6862901091 0 3.1330587541 -0.2609681085 -2.1396789093 0 3.6591906965 0.9130268008 -1.7927119193 0 -2.0458407943 -0.1231467828 -0.0868221848 0 3.3248173981 -1.3628000205 0.7024036349 0 3.0685933803 0.8472392867 1.5607724514 0 1.2630303656 -1.0309256154 -1.5067198948 0 2.5673669909 -2.1822125585 -1.3670972679 0 4.5573269135 1.6115826811 0.0019347968 0 3.1738994715 2.5461011116 -0.4989554487 0 3.2561185774 -0.6281801553 -3.1546877985 0 4.225562559 1.4837525745 -2.5232782834