Gaussian 16 GINC-HASSIO APULGAR Optimization tri-allate CONF10 water EM64L-G16RevC.01 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 79 79 480 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C10H16Cl3NOS)] C1[X(C10H16Cl3NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 288.5370999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4588,.6421,-1.5839;-3.4819,-1.8327,-.0106;-2.3242,-.8388,2.4225;.2331,1.9176,-.1699;.6306,-.3693,1.0466;2.3368,.2734,-.3076;2.9225,1.2612,-1.2232;3.115,-.957,-.0644;3.0429,.712,-2.6377;4.2438,1.802,-.6944;2.4195,-2.2119,-.5769;3.594,-1.0889,1.3755;1.1385,.4202,.2702;-1.3257,1.588,.6907;-2.1102,.4707,.094;-2.5708,-.5966,.7456;2.2438,2.1125,-1.2752;4.011,-.8388,-.6731;3.4166,1.4922,-3.3012;3.7369,-.1276,-2.7;2.0744,.3872,-3.0181;4.6042,2.5863,-1.3604;5.0202,1.0373,-.6458;4.1253,2.2367,.2978;3.1204,-3.0467,-.5393;1.548,-2.4892,.0118;2.1094,-2.0919,-1.6155;2.7887,-1.3056,2.0742;4.1013,-.1819,1.7053;4.3124,-1.9074,1.4374;-1.8876,2.5195,.5847;-1.1484,1.4394,1.7523; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4406778/Gau-33908.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4406778/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/tri-allate/ #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 tri-allate CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7223 1.7117 1.7122 1.8043 1.8108 1.2182 1.4687 1.476 1.3384 1.5222 1.5225 1.09 1.5236 1.5231 1.0896 1.0902 1.091 1.09 1.0902 1.0908 1.0898 1.0907 1.0876 1.0905 1.088 1.0903 1.0909 1.4899 1.0929 1.0865 1.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 99.5 116.9436 123.5293 119.4966 111.6009 111.6207 107.8626 112.4744 106.6602 106.2378 112.9821 113.1858 104.5416 112.969 106.0722 106.1963 109.5381 112.3992 111.1971 107.3283 107.7787 108.4204 109.2793 112.5922 111.3182 107.2359 107.7679 108.4545 108.9903 113.1913 111.0706 107.5237 107.4441 108.4051 113.0566 111.1142 109.0073 108.4105 107.5519 107.493 118.9471 115.788 125.2642 113.5384 103.9665 110.4068 109.247 112.0019 107.1759 114.9676 119.0847 125.9292 114.0291 123.1177 122.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 3 -5.1166 174.5953 -68.8379 172.5517 57.8934 64.5501 -62.262 -178.6055 -113.4301 119.7578 3.4143 -115.199 114.8025 -0.3215 62.8666 -67.132 177.7441 1.3135 -178.9952 -176.6177 3.0735 176.1714 -64.6132 57.1503 -57.4825 61.7329 -176.5036 58.6002 177.8156 -60.4209 -175.5299 65.4216 -56.6127 58.1346 -60.9139 177.0517 -58.2014 -177.2499 60.7157 169.3323 -71.073 51.1464 -60.5592 59.0354 -178.7452 55.3777 174.9723 -62.8083 71.1982 -50.9632 -169.2459 -58.807 179.0316 60.7489 -174.67 63.1685 -55.1141 -55.1096 126.4789 60.4178 -117.9938 179.0013 0.5898 0.9463 -178.0114 179.2986 0.3408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 496 A 480 A 769 496 1726.9837535184 32 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= 480 RedAO= T EigKep= 5.62D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 Berny optimization. local minimum Step number 14 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00365 0.00442 0.00471 0.00486 0.00688 0.00859 0.00956 0.01305 0.01442 0.01837 0.02342 0.02994 0.03784 0.04000 0.04427 0.04921 0.05042 0.05490 0.05515 0.05526 0.05538 0.05791 0.05796 0.05808 0.05824 0.05904 0.06125 0.06287 0.06692 0.07177 0.11951 0.14108 0.15580 0.15836 0.15953 0.15999 0.16000 0.16001 0.16006 0.16015 0.16024 0.16028 0.16037 0.16094 0.17402 0.18069 0.18447 0.19748 0.20496 0.22939 0.24788 0.24986 0.25034 0.25151 0.25614 0.26501 0.27612 0.29890 0.30089 0.30125 0.30336 0.30566 0.32334 0.33236 0.34164 0.34297 0.34452 0.34695 0.34719 0.34739 0.34757 0.34774 0.34775 0.34786 0.34808 0.34829 0.34866 0.34906 0.35036 0.35143 0.35301 0.35403 0.36317 0.36781 0.40423 0.52729 0.56669 0.65415 0.96303 -2.92917521e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.31703 3.28921 3.29109 3.47670 3.47529 2.32061 2.80625 2.82399 2.54162 2.89225 2.89276 2.05913 2.89214 2.89165 2.05738 2.06527 2.06509 2.06442 2.06530 2.06499 2.06444 2.06642 2.06026 2.06494 2.06035 2.06485 2.06643 2.83168 2.06543 2.05171 2.53195 1.72542 2.04607 2.15561 2.08150 1.94268 1.94409 1.86551 1.96860 1.86774 1.86892 1.95750 1.95927 1.82241 1.97735 1.86700 1.86851 1.90654 1.95129 1.93424 1.88156 1.89224 1.89634 1.90582 1.95340 1.93480 1.88109 1.89148 1.89552 1.90379 1.95149 1.93041 1.89058 1.88853 1.89759 1.95138 1.93071 1.90373 1.89784 1.89010 1.88861 2.06896 2.02637 2.18786 2.00662 1.80916 1.89850 1.90931 1.93899 1.89451 2.00671 2.08312 2.19242 1.97451 2.16620 2.14227 -0.09238 3.04829 -1.25132 2.94882 0.93536 1.09934 -1.11413 3.13311 -2.03903 2.03069 -0.00525 -2.02277 2.01063 -0.00738 1.11574 -1.13404 3.13112 0.00746 -3.13513 -3.13085 0.00975 3.06250 -1.13965 0.97878 -1.02070 1.06035 -3.10441 1.03008 3.11113 -1.05363 -3.05941 1.14248 -0.97675 1.02454 -1.05676 3.10721 -1.02555 -3.10684 1.05712 2.98779 -1.20479 0.91269 -1.05510 1.03550 -3.13021 0.99966 3.09027 -1.07544 1.19679 -0.92115 -2.99650 -1.04258 3.12266 1.04731 -3.09647 1.06877 -1.00658 -1.00422 2.18426 1.02227 -2.07244 3.11352 0.01881 0.03964 -3.07903 3.13247 0.01380 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -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 0.00002 -0.00001 -0.00002 0.00002 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 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-0.00013 -0.00013 0.00019 0.00019 0.00018 0.00012 0.00028 -0.00022 -0.00005 -0.00005 -0.00006 -0.00003 -0.00005 -0.00007 -0.00004 -0.00000 -0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00008 -0.00008 -0.00009 0.00033 0.00032 0.00034 0.00034 0.00033 0.00035 0.00035 0.00034 0.00036 0.00014 0.00011 0.00014 0.00016 0.00014 0.00016 0.00014 0.00012 0.00015 0.00016 0.00028 0.00025 0.00036 0.00035 0.00047 -0.00002 -0.00004 -0.00014 -0.00015 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00008 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00007 0.00005 -0.00010 0.00013 -0.00004 -0.00004 -0.00003 0.00010 -0.00002 0.00003 -0.00002 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00010 -0.00007 0.00008 -0.00002 0.00005 -0.00005 -0.00002 -0.00005 -0.00003 0.00008 -0.00004 0.00005 -0.00001 -0.00004 0.00015 0.00004 0.00021 0.00024 0.00028 -0.00003 0.00005 0.00004 0.00008 0.00016 0.00015 0.00002 -0.00004 -0.00002 -0.00009 -0.00014 -0.00012 0.00014 0.00002 0.00025 0.00013 0.00013 0.00014 0.00012 0.00004 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00006 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00007 0.00007 0.00006 0.00013 0.00014 0.00012 0.00012 0.00012 0.00011 0.00014 0.00015 0.00015 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00020 0.00001 0.00019 -0.00000 0.00009 -0.00011 -0.00005 -0.00024 0.00015 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00009 0.00005 0.00003 -0.00004 -0.00004 0.00006 0.00000 0.00002 0.00001 -0.00004 0.00006 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 0.00003 -0.00000 0.00001 0.00007 -0.00006 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00007 -0.00003 0.00020 0.00018 0.00016 -0.00010 -0.00004 -0.00006 -0.00033 -0.00026 -0.00029 -0.00011 -0.00017 -0.00015 0.00010 0.00005 0.00006 0.00026 0.00030 0.00003 0.00007 0.00008 0.00008 0.00009 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00003 -0.00011 -0.00011 -0.00012 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00007 0.00040 0.00039 0.00040 0.00047 0.00047 0.00047 0.00047 0.00046 0.00047 0.00028 0.00026 0.00029 0.00026 0.00024 0.00027 0.00025 0.00023 0.00026 0.00036 0.00029 0.00043 0.00036 0.00044 0.00036 -0.00007 -0.00028 0.00001 -0.00020 3.31704 3.28921 3.29108 3.47671 3.47530 2.32063 2.80626 2.82397 2.54158 2.89221 2.89274 2.05914 2.89213 2.89165 2.05739 2.06527 2.06509 2.06442 2.06530 2.06499 2.06444 2.06642 2.06026 2.06494 2.06035 2.06485 2.06644 2.83168 2.06542 2.05171 2.53195 1.72540 2.04599 2.15566 2.08153 1.94264 1.94405 1.86557 1.96860 1.86777 1.86893 1.95746 1.95933 1.82237 1.97737 1.86700 1.86849 1.90655 1.95130 1.93425 1.88155 1.89222 1.89634 1.90582 1.95341 1.93480 1.88108 1.89147 1.89552 1.90381 1.95150 1.93041 1.89056 1.88852 1.89759 1.95142 1.93072 1.90372 1.89784 1.89010 1.88860 2.06893 2.02640 2.18786 2.00663 1.80923 1.89843 1.90927 1.93900 1.89453 2.00673 2.08310 2.19243 1.97451 2.16622 2.14227 -0.09245 3.04826 -1.25112 2.94901 0.93552 1.09924 -1.11417 3.13305 -2.03936 2.03043 -0.00554 -2.02288 2.01046 -0.00754 1.11584 -1.13400 3.13119 0.00772 -3.13483 -3.13081 0.00982 3.06258 -1.13957 0.97887 -1.02071 1.06033 -3.10442 1.03010 3.11114 -1.05361 -3.05953 1.14237 -0.97687 1.02452 -1.05677 3.10718 -1.02561 -3.10690 1.05705 2.98819 -1.20439 0.91309 -1.05463 1.03597 -3.12973 1.00013 3.09073 -1.07498 1.19707 -0.92089 -2.99621 -1.04232 3.12290 1.04758 -3.09622 1.06901 -1.00631 -1.00386 2.18454 1.02270 -2.07208 3.11396 0.01917 0.03957 -3.07931 3.13248 0.01360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001644 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.445678e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7553 1.7406 1.7416 1.8398 1.839 1.228 1.485 1.4944 1.345 1.5305 1.5308 1.0896 1.5305 1.5302 1.0887 1.0929 1.0928 1.0924 1.0929 1.0927 1.0925 1.0935 1.0902 1.0927 1.0903 1.0927 1.0935 1.4985 1.093 1.0857 1.3398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 98.8592 117.2314 123.5072 119.2611 111.3074 111.3884 106.886 112.7924 107.0137 107.0811 112.1566 112.2579 104.4162 113.2936 106.9712 107.0576 109.2367 111.8006 110.8237 107.8055 108.4172 108.6525 109.1953 111.9215 110.8557 107.7783 108.3738 108.6054 109.0791 111.8122 110.6043 108.3225 108.205 108.7237 111.806 110.6217 109.0756 108.7384 108.2948 108.2097 118.5426 116.1025 125.3549 114.9708 103.6574 108.7758 109.3951 111.096 108.5476 114.9763 119.354 125.6165 113.1314 124.1143 122.7429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 -5.2929 174.6542 -71.6953 168.955 53.592 62.9873 -63.8348 179.5142 -116.8278 116.35 -0.301 -115.8961 115.2007 -0.4231 63.9272 -64.976 179.4002 0.4273 -179.6298 -179.3843 0.5586 175.4681 -65.2969 56.08 -58.4816 60.7534 -177.8697 59.0194 178.2544 -60.3687 -175.2915 65.4591 -55.9635 58.7018 -60.5476 178.0298 -58.7595 -178.0089 60.5685 171.188 -69.0293 52.2932 -60.453 59.3298 -179.3477 57.2764 177.0592 -61.6183 68.5711 -52.778 -171.6868 -59.7356 178.9153 60.0065 -177.4146 61.2362 -57.6726 -57.5376 125.1487 58.5716 -118.7421 178.3915 1.0778 2.2712 -176.4154 179.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396385060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4588,.6421,-1.5839;-3.4819,-1.8327,-.0106;-2.3242,-.8388,2.4225;.2331,1.9176,-.1699;.6306,-.3693,1.0466;2.3368,.2734,-.3076;2.9225,1.2612,-1.2232;3.115,-.957,-.0644;3.0429,.712,-2.6377;4.2438,1.802,-.6944;2.4195,-2.2119,-.5769;3.594,-1.0889,1.3755;1.1385,.4202,.2702;-1.3257,1.588,.6907;-2.1102,.4707,.094;-2.5708,-.5966,.7456;2.2438,2.1125,-1.2752;4.011,-.8388,-.6731;3.4166,1.4922,-3.3012;3.7369,-.1276,-2.7;2.0744,.3872,-3.0181;4.6042,2.5863,-1.3605;5.0202,1.0373,-.6458;4.1253,2.2367,.2978;3.1204,-3.0467,-.5393;1.548,-2.4892,.0118;2.1094,-2.0919,-1.6155;2.7887,-1.3056,2.0742;4.1013,-.1819,1.7053;4.3124,-1.9074,1.4374;-1.8876,2.5195,.5847;-1.1484,1.4394,1.7522; 0.000000 3.105935 0.000000 4.273497 2.872021 0.000000 3.297404 5.281277 4.567040 0.000000 4.181699 4.491342 3.293084 2.620590 0.000000 4.976225 6.195295 5.515002 2.673574 2.271100 0.000000 5.428793 7.215230 6.725232 2.961948 3.614278 1.468721 0.000000 5.994487 6.655066 5.981964 4.071877 2.784268 1.476041 2.510068 0.000000 5.602099 7.479968 7.537621 3.929182 4.534511 2.473913 1.522181 3.067999 0.000000 6.860173 8.565402 7.734835 4.046552 4.560785 2.474452 1.522480 3.046800 2.531165 0.000000 5.740799 5.940612 5.777894 4.690276 3.038239 2.501207 3.568380 1.523562 3.631056 4.410578 0.000000 6.956308 7.248645 6.015259 4.766807 3.067185 2.503778 3.567465 1.523127 4.433082 3.614365 2.540136 0.000000 4.053115 5.148137 4.267097 1.804346 1.218221 1.338357 2.473838 2.432125 3.488151 3.533064 3.047332 3.086771 0.000000 2.711564 4.103985 3.144137 1.810848 2.790154 4.017356 4.670891 5.173786 5.561505 5.743219 5.483876 5.642552 2.759236 0.000000 1.722289 2.682963 2.680040 2.766612 3.020693 4.469412 5.261885 5.419045 5.837272 6.539664 5.306937 6.050736 3.253862 1.489950 0.000000 2.640724 1.711709 1.712219 3.875717 3.223541 5.094182 6.124035 5.754548 6.683711 7.366549 5.409325 6.216392 3.875455 2.515134 1.332599 0.000000 4.936763 7.067375 6.576435 2.302727 3.761935 2.080216 1.089983 3.412796 2.111028 2.105723 4.383955 4.370126 2.544328 4.108679 4.850464 5.882428 0.000000 6.699328 7.587534 7.051037 4.703573 3.821610 2.042914 2.428508 1.089580 2.683656 2.651103 2.104183 2.105446 3.275032 6.019160 6.306471 6.737305 3.492280 0.000000 6.179930 8.334995 8.435076 4.485612 5.489042 3.407787 2.148405 4.070180 1.090232 2.752409 4.704915 5.344576 4.369573 6.199508 6.566223 7.522489 2.421766 3.562859 0.000000 6.342271 7.889974 7.967611 4.781315 4.872818 2.800853 2.184745 2.832190 1.091045 2.828897 3.253884 4.189779 3.984157 6.330126 6.507848 7.202703 3.045899 2.165558 1.757145 0.000000 4.761502 6.696747 7.102914 3.720885 4.379324 2.725574 2.169072 3.407996 1.089969 3.479568 3.582488 4.877652 3.419025 5.172841 5.215620 6.058988 2.458241 3.279150 1.761341 1.769168 0.000000 7.329086 9.313160 8.604893 4.579407 5.506216 3.405725 2.145386 4.056136 2.753561 1.090247 5.330059 4.691763 4.400169 6.353557 7.188431 8.126901 2.408995 3.543401 2.524681 3.148287 3.739417 0.000000 7.547930 8.995899 8.177653 4.890572 4.910297 2.810406 2.187177 2.818637 2.825429 1.090787 4.162389 3.261938 4.035709 6.508489 7.190969 7.888508 3.043141 2.130454 3.135193 2.687637 3.837658 1.755907 0.000000 7.030999 8.632867 7.454493 3.933213 4.423253 2.723992 2.170704 3.369263 3.480525 1.089785 4.844126 3.536012 3.495936 5.503590 6.483988 7.284693 2.455652 3.227192 3.742978 3.837728 4.315373 1.761085 1.769190 0.000000 6.769502 6.733809 6.579574 5.754787 3.985319 3.419188 4.366381 2.142993 4.305477 4.979536 1.090719 2.779130 4.074624 6.539276 6.334962 6.328016 5.284672 2.384504 5.321414 3.683794 4.362440 5.882737 4.505474 5.442934 0.000000 5.329701 5.072625 4.850718 4.602419 2.531146 2.890744 4.180955 2.192997 4.416110 5.116711 1.087612 2.829622 2.949461 5.034237 4.706350 4.591835 4.828723 3.042915 5.506264 4.209818 4.210875 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3.675861 4.302061 2.574078 3.164317 3.769217 1.757703 1.758949 0.000000 2.924698 4.673124 3.853076 2.330033 3.860001 4.866915 5.290440 6.126498 6.161206 6.304422 6.502786 6.610098 3.696421 1.092944 2.118507 3.194167 4.548976 6.903173 6.655065 7.030738 5.764062 6.777275 7.171391 6.026435 7.571413 6.100738 6.487070 6.222344 6.664850 7.665836 0.000000 3.671920 4.388607 2.649864 2.414887 2.633225 4.212940 5.045471 5.217230 6.112859 5.932412 5.611242 5.387370 2.909502 1.086492 2.147872 2.679920 4.596212 6.139324 6.810194 6.792918 5.852322 6.640491 6.630497 5.528393 6.602917 5.072831 5.867261 4.810279 5.494515 6.412515 1.753946 0.000000 C10H16Cl3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 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6.097603 5.015423 5.381076 1.770292 0.000000 5.667519 6.026812 6.123771 4.743442 3.515568 2.715414 3.492715 2.171029 3.144358 4.579420 1.092719 3.499617 3.311818 5.622332 5.384465 5.566392 4.211830 2.470477 4.192573 2.821779 2.819154 5.355903 4.430025 5.171284 1.770985 1.774122 0.000000 6.830537 6.745437 5.067708 4.627317 2.497801 2.858450 4.166646 2.183968 5.119823 4.404592 2.831973 1.090292 2.921923 5.141289 5.594741 5.589983 4.785187 3.048958 6.085952 4.996443 5.376614 5.497172 4.224757 4.163080 3.174388 2.668871 3.832514 0.000000 7.571195 8.099700 6.485038 4.778168 3.537598 2.720886 3.486780 2.170985 4.557750 3.132257 3.499721 1.092670 3.334319 5.790092 6.524046 6.824352 4.220021 2.469264 5.332996 4.392016 5.156157 4.179662 2.793376 2.823319 3.786172 3.832228 4.323682 1.774286 0.000000 8.074932 8.080690 6.722017 5.834987 3.981476 3.439428 4.415364 2.151971 5.044833 4.355131 2.793841 1.093509 4.093407 6.665489 7.058904 7.099025 5.313885 2.423114 5.955088 4.566298 5.489440 5.383869 3.751442 4.371537 2.589408 3.164123 3.785384 1.770030 1.771005 0.000000 2.942335 4.728819 3.878504 2.350723 3.872540 4.911188 5.353256 6.177590 6.307819 6.296474 6.569962 6.581440 3.726792 1.092980 2.127851 3.210564 4.601346 6.960650 6.793942 7.169829 5.964556 6.780382 7.161747 5.945271 7.628378 6.110540 6.597849 6.118405 6.624319 7.636508 0.000000 3.701233 4.409670 2.642984 2.417894 2.568292 4.187803 5.052210 5.180031 6.159961 5.896400 5.562231 5.291898 2.872810 1.085720 2.143672 2.670680 4.611381 6.107344 6.860163 6.821117 5.923388 6.621708 6.575181 5.449587 6.536052 4.970042 5.849484 4.647345 5.416158 6.301498 1.768710 0.000000 C10H16Cl3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2916,-2.143,.7559;-3.8741,.5524,1.332;-2.8494,1.7312,-1.1185;.4595,-1.4687,-1.1247;.3196,1.1143,-.5243;2.3119,.1417,.0356;3.1827,-1.0606,.0732;2.87,1.4082,.5992;3.5094,-1.4658,1.5125;4.4339,-.8707,-.788;2.0897,1.8875,1.8255;3.0439,2.4906,-.4684;1.0656,.1403,-.4702;-1.2705,-.982,-1.5151;-2.1511,-.7649,-.3222;-2.8515,.3471,-.0615;2.6124,-1.8783,-.3667;3.8665,1.1359,.9431;4.0821,-2.3967,1.5032;4.1111,-.7083,2.0207;2.5948,-1.629,2.0871;5.005,-1.8025,-.8024;5.085,-.0864,-.3943;4.1639,-.6164,-1.8156;2.6272,2.7197,2.2884;1.0894,2.2307,1.5604;2.0016,1.0857,2.5627;2.0842,2.8544,-.8363;3.6217,2.1084,-1.3133;3.5881,3.3348,-.0361;-1.6504,-1.8249,-2.0981;-1.251,-.1027,-2.1516; 0.5272308 0.2001896 0.1784081 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= 486 486 486 486 486 MxSgAt= 32 MxSgA2= 32. 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= 480 RedAO= T EigKep= 6.27D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 486 486 486 486 486 MxSgAt= 32 MxSgA2= 32. 1 2.15174908e+00 -7.78054878e-01 -1.12516901e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003992310 0.002974877 -0.015721612 -0.008400142 -0.012831379 -0.005026120 0.001954855 -0.002073161 0.014456277 0.003497325 0.013766367 -0.004567392 -0.006251015 -0.012506291 0.011217754 0.001032953 -0.000501640 -0.000132659 0.000982303 0.005828365 -0.003924196 0.006237543 -0.004666539 -0.000964258 0.000404325 -0.001425830 -0.005055419 0.004493952 0.002353203 0.001323030 -0.001677948 -0.004025004 -0.002312981 0.002051270 -0.000302791 0.004391354 0.003666552 0.004507808 -0.004045403 -0.004775445 0.002210371 0.005558527 0.001620972 0.002018270 0.006104372 0.001724057 0.004610831 -0.002042972 -0.000852831 -0.000764953 0.000975123 -0.000386631 0.000416820 -0.000096966 0.000782652 0.001754839 -0.000788595 0.000799936 -0.001192586 0.000844779 -0.001940543 -0.000904897 0.000123224 0.000277245 0.001308358 -0.001504750 0.000466353 -0.001577142 0.000136017 -0.000801104 0.000138102 0.002004253 0.001740785 -0.001340913 0.000366902 -0.001776334 0.001377522 0.001938263 -0.000620842 0.001185404 -0.001471883 -0.002822965 0.000280869 0.000002867 0.000322383 0.001980754 -0.000081640 0.001211561 -0.001693146 -0.000312646 -0.000063391 0.000661426 -0.000857154 0.001094478 -0.001567915 -0.000536097 0.015721612 0.004277018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2299.74830580311 -2299.74831008714 -0.000004284034 -2299.74831011069 -0.000000023551 -2299.74831012474 -0.000000014042 -2299.74831012612 -0.000000001389 -2299.74831012655 -0.000000000430 -2299.74831012645 0.000000000107 -2299.74831012649 -0.000000000040 -2299.74831013 8 2.293570059249e+03 -8.849797397013e+03 2.551874051868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605523294 LenY= 6605276782 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) PT88004.200S 2022-11-15T18:47:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.281332 0.578767 0.462619 0.134379 -0.291100 0.474064 -0.135736 -0.148877 -0.544297 -0.531995 -0.496113 -0.479135 -0.400536 -0.979087 0.326469 -1.031728 0.166120 0.194457 0.165261 0.168828 0.162609 0.165974 0.166446 0.163810 0.159486 0.161756 0.153484 0.162784 0.152358 0.158630 0.249962 0.229011 -0.00000 -101.58179 -101.58041 -101.57208 -88.86258 -19.10627 -14.35067 -10.30365 -10.30235 -10.26735 -10.22393 -10.21635 -10.21058 -10.15650 -10.15637 -10.15238 -10.15228 -9.49616 -9.49487 -9.48666 -7.94892 -7.26119 -7.25999 -7.25143 -7.25085 -7.25031 -7.24937 -7.24912 -7.24152 -7.24090 -5.91277 -5.90878 -5.90298 -1.05892 -0.94864 -0.94409 -0.88634 -0.85359 -0.80855 -0.79305 -0.77316 -0.74260 -0.69166 -0.68217 -0.67884 -0.62448 -0.61077 -0.55708 -0.52194 -0.51552 -0.50651 -0.49343 -0.47541 -0.46055 -0.45715 -0.44538 -0.43566 -0.43092 -0.42112 -0.40811 -0.40708 -0.40462 -0.39737 -0.38172 -0.37726 -0.37238 -0.36407 -0.36127 -0.35600 -0.35500 -0.34480 -0.34297 -0.34269 -0.33759 -0.33027 -0.31626 -0.27101 -0.26832 -0.25945 -0.24817 -0.04139 -0.02392 -0.02054 -0.00326 0.00485 0.01152 0.01786 0.02521 0.02759 0.03125 0.03199 0.04048 0.04119 0.04562 0.04902 0.05591 0.06035 0.06328 0.06848 0.07161 0.07570 0.07932 0.08203 0.08354 0.08592 0.08924 0.09585 0.09938 0.10232 0.10452 0.11114 0.11467 0.11935 0.12224 0.12590 0.12878 0.13241 0.13291 0.13488 0.13655 0.14355 0.14635 0.14798 0.15141 0.15658 0.16342 0.17038 0.17329 0.17543 0.17990 0.18223 0.18540 0.18782 0.19458 0.19604 0.19972 0.20470 0.20672 0.21024 0.21176 0.21693 0.22223 0.22400 0.22570 0.22751 0.23342 0.24148 0.24423 0.24815 0.25146 0.25360 0.25551 0.26019 0.26571 0.27172 0.27328 0.28102 0.28329 0.29113 0.29802 0.29837 0.30193 0.30632 0.31316 0.31947 0.32697 0.32759 0.33377 0.35144 0.35588 0.36792 0.36937 0.37824 0.38635 0.39090 0.39598 0.40578 0.41676 0.41760 0.42538 0.43413 0.44770 0.45478 0.45612 0.46744 0.46807 0.47420 0.47913 0.48428 0.48926 0.50070 0.50504 0.50823 0.51660 0.52243 0.53209 0.53410 0.54326 0.55106 0.55804 0.56202 0.56701 0.57331 0.57763 0.59185 0.59535 0.60750 0.61379 0.62214 0.62401 0.64833 0.65080 0.66068 0.66524 0.67265 0.67661 0.68094 0.69010 0.69422 0.70623 0.70915 0.71366 0.72053 0.72458 0.73763 0.74137 0.74571 0.75529 0.75955 0.77549 0.77909 0.78100 0.78142 0.78905 0.80162 0.80699 0.82014 0.83459 0.84284 0.84375 0.86020 0.87326 0.87513 0.87868 0.88278 0.89944 0.90278 0.90438 0.91561 0.92661 0.93112 0.94687 0.95343 0.96583 0.96939 0.97906 0.98588 1.00161 1.00884 1.01237 1.02414 1.03965 1.05311 1.06285 1.07734 1.09239 1.10268 1.11147 1.13040 1.14938 1.16492 1.18592 1.18816 1.21334 1.22694 1.25851 1.26092 1.27865 1.28996 1.29625 1.30773 1.31000 1.32440 1.36375 1.37159 1.37819 1.40226 1.41251 1.44818 1.45678 1.46853 1.48144 1.49338 1.49911 1.50433 1.51839 1.54112 1.54351 1.54517 1.55768 1.56022 1.57644 1.58809 1.59497 1.60250 1.61751 1.61992 1.62997 1.63411 1.64749 1.65057 1.65851 1.67219 1.68137 1.69450 1.69881 1.71917 1.73752 1.74103 1.75749 1.77819 1.78463 1.78803 1.80297 1.81441 1.81718 1.82685 1.83041 1.84258 1.85652 1.86507 1.89357 1.89522 1.90745 1.95838 1.96156 1.96447 1.97704 2.00261 2.02082 2.03356 2.05970 2.07013 2.09285 2.12009 2.12216 2.14453 2.15061 2.16951 2.18161 2.20550 2.21756 2.22399 2.25000 2.25852 2.26943 2.27585 2.28788 2.29899 2.32076 2.33517 2.34436 2.35005 2.36412 2.37380 2.41616 2.44692 2.44910 2.45782 2.46209 2.48710 2.49474 2.51171 2.51848 2.52027 2.52724 2.53283 2.53519 2.53605 2.54510 2.55096 2.58557 2.58813 2.60015 2.60874 2.61787 2.63393 2.65252 2.66053 2.68113 2.69010 2.70633 2.71762 2.73822 2.74411 2.74733 2.75465 2.77525 2.78126 2.80158 2.83967 2.85146 2.86064 2.90615 2.91453 2.92277 2.94171 2.95330 2.96909 2.97190 2.97955 3.00752 3.06171 3.09504 3.11611 3.14975 3.16091 3.21086 3.23992 3.30042 3.35574 3.38356 3.39432 3.46936 3.50246 3.52803 3.65915 3.71011 3.77810 3.78097 3.79158 3.80240 3.81418 3.85323 3.86117 3.86862 3.88023 4.01194 4.02549 4.08993 4.09431 4.15269 4.30092 4.33775 4.86520 4.92187 5.10965 5.32595 5.78235 7.97615 9.71654 9.78557 9.80016 17.35854 17.50471 17.53331 23.37390 23.78943 23.85433 23.86421 23.88423 23.97608 23.98978 24.00086 24.01297 24.06543 25.83691 25.86997 25.90900 25.94520 26.04751 26.12001 26.46280 26.49908 26.72831 35.56461 50.00089 189.15407 215.70709 215.77956 215.79619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.342496 0.571278 0.464958 0.082547 -0.297496 0.472735 -0.103791 -0.161158 -0.532071 -0.546554 -0.484903 -0.474814 -0.418568 -0.894487 0.164332 -0.958896 0.161382 0.194394 0.166631 0.168596 0.163384 0.166939 0.167991 0.164392 0.159739 0.163185 0.154127 0.163809 0.152728 0.158893 0.247899 0.220304 -0.00000 2.25180819e+00 -7.26374224e-01 -9.55368707e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7235 -1.8463 -0.2428 6.0188 -110.6736 -127.5124 -122.8239 1.8752 7.3610 3.3621 9.6630 -7.1757 -2.4873 1.8752 7.3610 3.3621 72.7623 1.7566 -1.3512 7.5824 -3.3170 7.3888 -14.8342 -0.3592 1.8724 -1.7409 -5582.2581 -1741.1123 -991.6983 -11.8747 13.0598 -8.4488 -11.9922 -5.1116 -12.4182 -1202.2653 -1094.8206 -446.6468 23.1807 23.3509 9.9794 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2299.7483101 4.906E-9 7.706E-6 6.7462314,-2.5201373,-4.2260941,-2.8941321,-5.6693295,2.1240028 C01 [X(C10H16Cl3N1O1S1)] 2.0399287 0.9313944 -0.7606459 0.000004516 -0.000005838 -0.000005905 0.000007826 0.000007634 0.000007438 0.000002262 0.000006428 -0.000004752 -0.000006887 0.000011368 -0.000004905 -0.000005272 0.000002629 0.000011309 -0.000018252 0.000000222 0.000005418 0.000011597 -0.000002524 -0.000011052 0.000000395 -0.000000995 0.000006812 -0.000003003 -0.000003528 0.000018469 -0.000013019 -0.000012485 -0.000004205 0.000000987 0.000013411 0.000006814 -0.000003903 0.000004262 -0.000007495 0.000022146 -0.000013580 -0.000015071 0.000000458 0.000004217 -0.000006550 0.000005957 0.000019319 -0.000001494 -0.000022879 -0.000020832 0.000010325 0.000002854 0.000001686 -0.000005555 0.000001525 0.000003931 -0.000001348 0.000001385 -0.000007330 -0.000006438 0.000002536 -0.000008408 -0.000000528 -0.000000563 -0.000006703 -0.000002958 0.000002173 -0.000000549 -0.000006808 0.000003267 -0.000001516 -0.000001583 0.000000609 0.000003091 -0.000003911 -0.000001046 -0.000005204 0.000009422 -0.000003437 -0.000001721 0.000005093 0.000001812 -0.000005008 0.000002607 0.000002132 0.000004497 0.000006371 0.000001352 0.000005844 0.000003064 0.000002305 0.000003050 0.000006891 -0.000004052 -0.000001528 -0.000003472 0.000004219 0.000006157 -0.000006005 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.664,.833,-1.5428;-3.6371,-1.7873,-.0301;-2.2921,-.9378,2.4017;.2335,1.9415,-.1515;.6415,-.4018,1.0294;2.3509,.2527,-.3409;2.9353,1.2549,-1.268;3.1524,-.9797,-.0726;3.1136,.6752,-2.6732;4.2277,1.8504,-.7037;2.4527,-2.2443,-.576;3.5972,-1.0751,1.3884;1.1536,.4006,.2536;-1.3328,1.5792,.7416;-2.1865,.5181,.1166;-2.6352,-.5847,.7312;2.2159,2.0694,-1.348;4.052,-.854,-.6728;3.4684,1.4612,-3.3446;3.848,-.1338,-2.6883;2.1654,.2936,-3.059;4.581,2.6402,-1.3715;5.0203,1.1025,-.623;4.0569,2.2852,.2838;3.1425,-3.0892,-.499;1.562,-2.4746,.009;2.1647,-2.1331,-1.6242;2.7544,-1.2485,2.0579;4.1072,-.159,1.696;4.2974,-1.9082,1.4951;-1.8669,2.5326,.7229;-1.0983,1.3349,1.7732; Gaussian 16 GINC-HASSIO APULGAR Optimization tri-allate CONF10 water EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.664,.833,-1.5428;-3.6371,-1.7873,-.0301;-2.2921,-.9378,2.4017;.2335,1.9415,-.1515;.6415,-.4018,1.0294;2.3509,.2527,-.3409;2.9353,1.2549,-1.2679;3.1524,-.9797,-.0726;3.1136,.6752,-2.6732;4.2277,1.8504,-.7037;2.4527,-2.2443,-.576;3.5972,-1.0751,1.3884;1.1536,.4006,.2536;-1.3328,1.5792,.7416;-2.1865,.5181,.1166;-2.6352,-.5847,.7312;2.2159,2.0694,-1.348;4.052,-.854,-.6728;3.4684,1.4612,-3.3446;3.848,-.1338,-2.6883;2.1654,.2936,-3.059;4.581,2.6402,-1.3715;5.0203,1.1025,-.623;4.0569,2.2852,.2838;3.1425,-3.0892,-.499;1.562,-2.4746,.009;2.1647,-2.1331,-1.6242;2.7544,-1.2485,2.0579;4.1072,-.159,1.696;4.2974,-1.9082,1.4951;-1.8669,2.5326,.7229;-1.0983,1.3349,1.7732; Optimization tri-allate CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/tri-allate/water/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7553 1.7406 1.7416 1.8398 1.839 1.228 1.485 1.4944 1.345 1.5305 1.5308 1.0896 1.5305 1.5302 1.0887 1.0929 1.0928 1.0924 1.0929 1.0927 1.0925 1.0935 1.0902 1.0927 1.0903 1.0927 1.0935 1.4985 1.093 1.0857 1.3398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 98.8592 117.2314 123.5072 119.2611 111.3074 111.3884 106.886 112.7924 107.0137 107.0811 112.1566 112.2579 104.4162 113.2936 106.9712 107.0576 109.2367 111.8006 110.8237 107.8055 108.4172 108.6525 109.1953 111.9215 110.8557 107.7783 108.3738 108.6054 109.0791 111.8122 110.6043 108.3225 108.205 108.7237 111.806 110.6217 109.0756 108.7384 108.2948 108.2097 118.5426 116.1025 125.3549 114.9708 103.6574 108.7758 109.3951 111.096 108.5476 114.9763 119.354 125.6165 113.1314 124.1143 122.7429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 3 -5.2929 174.6542 -71.6953 168.955 53.592 62.9873 -63.8348 179.5142 -116.8278 116.35 -0.301 -115.8961 115.2007 -0.4231 63.9272 -64.976 179.4002 0.4273 -179.6298 -179.3843 0.5586 175.4681 -65.2969 56.08 -58.4816 60.7534 -177.8697 59.0194 178.2544 -60.3687 -175.2915 65.4591 -55.9635 58.7018 -60.5476 178.0298 -58.7595 -178.0089 60.5685 171.188 -69.0293 52.2932 -60.453 59.3298 -179.3477 57.2764 177.0592 -61.6183 68.5711 -52.778 -171.6868 -59.7356 178.9153 60.0065 -177.4146 61.2362 -57.6726 -57.5376 125.1487 58.5716 -118.7421 178.3915 1.0778 2.2712 -176.4154 179.4773 0.7908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00202 0.00252 0.00264 0.00315 0.00469 0.00571 0.00863 0.01288 0.01629 0.01997 0.02422 0.02604 0.03999 0.04296 0.04401 0.04421 0.04447 0.04477 0.04494 0.04554 0.04571 0.04627 0.04979 0.05143 0.05363 0.05517 0.05633 0.05688 0.06760 0.07066 0.09294 0.11961 0.12102 0.12107 0.12202 0.12254 0.12429 0.12917 0.13114 0.13246 0.13656 0.13810 0.14659 0.14698 0.14881 0.15042 0.17040 0.17858 0.18067 0.18403 0.19820 0.20193 0.20223 0.20739 0.21617 0.24435 0.24815 0.26401 0.26569 0.27947 0.28409 0.28597 0.29539 0.29798 0.31364 0.32897 0.33319 0.33362 0.33404 0.33432 0.33447 0.33542 0.33615 0.33664 0.33670 0.33832 0.34131 0.34254 0.34430 0.34556 0.34596 0.35527 0.37710 0.40643 0.48389 0.51535 0.53906 0.61947 0.73694 Angle between quadratic step and forces= 77.41 degrees. 1 2 0.00035381 0.00000010 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.31703 3.28921 3.29109 3.47670 3.47529 2.32061 2.80625 2.82399 2.54162 2.89225 2.89276 2.05913 2.89214 2.89165 2.05738 2.06527 2.06509 2.06442 2.06530 2.06499 2.06444 2.06642 2.06026 2.06494 2.06035 2.06485 2.06643 2.83168 2.06543 2.05171 2.53195 1.72542 2.04607 2.15561 2.08150 1.94268 1.94409 1.86551 1.96860 1.86774 1.86892 1.95750 1.95927 1.82241 1.97735 1.86700 1.86851 1.90654 1.95129 1.93424 1.88156 1.89224 1.89634 1.90582 1.95340 1.93480 1.88109 1.89148 1.89552 1.90379 1.95149 1.93041 1.89058 1.88853 1.89759 1.95138 1.93071 1.90373 1.89784 1.89010 1.88861 2.06896 2.02637 2.18786 2.00662 1.80916 1.89850 1.90931 1.93899 1.89451 2.00671 2.08312 2.19242 1.97451 2.16620 2.14227 -0.09238 3.04829 -1.25132 2.94882 0.93536 1.09934 -1.11413 3.13311 -2.03903 2.03069 -0.00525 -2.02277 2.01063 -0.00738 1.11574 -1.13404 3.13112 0.00746 -3.13513 -3.13085 0.00975 3.06250 -1.13965 0.97878 -1.02070 1.06035 -3.10441 1.03008 3.11113 -1.05363 -3.05941 1.14248 -0.97675 1.02454 -1.05676 3.10721 -1.02555 -3.10684 1.05712 2.98779 -1.20479 0.91269 -1.05510 1.03550 -3.13021 0.99966 3.09027 -1.07544 1.19679 -0.92115 -2.99650 -1.04258 3.12266 1.04731 -3.09647 1.06877 -1.00658 -1.00422 2.18426 1.02227 -2.07244 3.11352 0.01881 0.03964 -3.07903 3.13247 0.01380 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -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 0.00002 -0.00001 -0.00002 0.00002 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00002 0.00011 -0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00005 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00006 -0.00007 0.00005 0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00003 -0.00002 -0.00008 0.00005 -0.00002 0.00006 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00000 0.00006 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00008 -0.00006 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00015 -0.00015 0.00007 0.00004 0.00003 0.00001 0.00003 0.00005 -0.00017 -0.00015 -0.00012 -0.00002 -0.00007 -0.00006 0.00015 0.00010 0.00011 0.00033 0.00034 0.00015 0.00016 0.00008 0.00008 0.00009 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 -0.00005 -0.00005 -0.00008 -0.00001 -0.00000 -0.00003 -0.00004 -0.00004 -0.00007 0.00080 0.00080 0.00080 0.00085 0.00084 0.00084 0.00086 0.00086 0.00086 0.00032 0.00031 0.00034 0.00035 0.00033 0.00036 0.00031 0.00030 0.00033 0.00031 0.00028 0.00040 0.00037 0.00037 0.00034 -0.00004 -0.00021 -0.00001 -0.00018 0.00001 -0.00006 -0.00002 0.00011 -0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00005 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00006 -0.00007 0.00005 0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00003 -0.00002 -0.00008 0.00005 -0.00002 0.00006 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00000 0.00006 0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00008 -0.00006 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00015 -0.00015 0.00007 0.00004 0.00003 0.00001 0.00003 0.00005 -0.00017 -0.00015 -0.00012 -0.00002 -0.00007 -0.00006 0.00015 0.00010 0.00011 0.00033 0.00034 0.00015 0.00016 0.00008 0.00008 0.00009 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 -0.00005 -0.00005 -0.00008 -0.00001 -0.00000 -0.00003 -0.00004 -0.00004 -0.00007 0.00080 0.00080 0.00080 0.00085 0.00084 0.00084 0.00086 0.00086 0.00086 0.00032 0.00031 0.00034 0.00035 0.00033 0.00036 0.00031 0.00030 0.00033 0.00031 0.00028 0.00040 0.00037 0.00037 0.00034 -0.00004 -0.00021 -0.00001 -0.00018 3.31705 3.28915 3.29108 3.47681 3.47528 2.32062 2.80627 2.82399 2.54156 2.89220 2.89273 2.05914 2.89211 2.89163 2.05739 2.06528 2.06509 2.06443 2.06531 2.06499 2.06445 2.06643 2.06027 2.06495 2.06035 2.06486 2.06644 2.83169 2.06543 2.05171 2.53198 1.72536 2.04601 2.15566 2.08151 1.94265 1.94405 1.86555 1.96862 1.86777 1.86890 1.95742 1.95932 1.82239 1.97740 1.86701 1.86849 1.90657 1.95131 1.93426 1.88153 1.89221 1.89633 1.90582 1.95344 1.93481 1.88106 1.89146 1.89552 1.90383 1.95151 1.93040 1.89055 1.88852 1.89758 1.95144 1.93072 1.90373 1.89782 1.89009 1.88859 2.06892 2.02638 2.18789 2.00665 1.80924 1.89843 1.90927 1.93899 1.89451 2.00672 2.08310 2.19244 1.97454 2.16622 2.14223 -0.09253 3.04814 -1.25125 2.94886 0.93539 1.09935 -1.11410 3.13317 -2.03920 2.03055 -0.00538 -2.02279 2.01056 -0.00744 1.11589 -1.13394 3.13123 0.00779 -3.13480 -3.13069 0.00991 3.06258 -1.13957 0.97887 -1.02067 1.06037 -3.10438 1.03012 3.11116 -1.05359 -3.05947 1.14243 -0.97682 1.02453 -1.05676 3.10718 -1.02559 -3.10688 1.05705 2.98860 -1.20399 0.91349 -1.05425 1.03634 -3.12936 1.00053 3.09112 -1.07458 1.19712 -0.92084 -2.99616 -1.04224 3.12299 1.04767 -3.09615 1.06907 -1.00624 -1.00391 2.18454 1.02267 -2.07207 3.11389 0.01916 0.03960 -3.07924 3.13246 0.01362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001467 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.877200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7553 1.7406 1.7416 1.8398 1.839 1.228 1.485 1.4944 1.345 1.5305 1.5308 1.0896 1.5305 1.5302 1.0887 1.0929 1.0928 1.0924 1.0929 1.0927 1.0925 1.0935 1.0902 1.0927 1.0903 1.0927 1.0935 1.4985 1.093 1.0857 1.3398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 98.8592 117.2314 123.5072 119.2611 111.3074 111.3884 106.886 112.7924 107.0137 107.0811 112.1566 112.2579 104.4162 113.2936 106.9712 107.0576 109.2367 111.8006 110.8237 107.8055 108.4172 108.6525 109.1953 111.9215 110.8557 107.7783 108.3738 108.6054 109.0791 111.8122 110.6043 108.3225 108.205 108.7237 111.806 110.6217 109.0756 108.7384 108.2948 108.2097 118.5426 116.1025 125.3549 114.9708 103.6574 108.7758 109.3951 111.096 108.5476 114.9763 119.354 125.6165 113.1314 124.1143 122.7429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 -5.2929 174.6542 -71.6953 168.955 53.592 62.9873 -63.8348 179.5142 -116.8278 116.35 -0.301 -115.8961 115.2007 -0.4231 63.9272 -64.976 179.4002 0.4273 -179.6298 -179.3843 0.5586 175.4681 -65.2969 56.08 -58.4816 60.7534 -177.8697 59.0194 178.2544 -60.3687 -175.2915 65.4591 -55.9635 58.7018 -60.5476 178.0298 -58.7595 -178.0089 60.5685 171.188 -69.0293 52.2932 -60.453 59.3298 -179.3477 57.2764 177.0592 -61.6183 68.5711 -52.778 -171.6868 -59.7356 178.9153 60.0065 -177.4146 61.2362 -57.6726 -57.5376 125.1487 58.5716 -118.7421 178.3915 1.0778 2.2712 -176.4154 179.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 496 A 480 A 480 769 496 79 79 1704.6339458830 32 32 32 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 -0.0395919569 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.178285 0.000000 4.339789 2.905913 0.000000 3.399951 5.375872 4.603061 0.000000 4.366580 4.620425 3.282775 2.655539 0.000000 5.189457 6.333630 5.522443 2.714992 2.286560 0.000000 5.621864 7.347376 6.752811 3.002902 3.644726 1.485006 0.000000 6.267208 6.837536 5.980557 4.130298 2.802347 1.494390 2.543496 0.000000 5.889194 7.656483 7.588016 4.031974 4.580403 2.489873 1.530513 3.082714 0.000000 7.016738 8.691507 7.741214 4.033245 4.575728 2.491300 1.530784 3.092552 2.549706 0.000000 6.048515 6.131262 5.752109 4.756602 3.041774 2.510099 3.599446 1.530454 3.654901 4.464686 0.000000 7.171883 7.406437 5.977479 4.773446 3.052673 2.511376 3.594898 1.530197 4.449030 3.651439 2.556553 0.000000 4.241195 5.274296 4.275377 1.839793 1.228014 1.344965 2.493860 2.450914 3.533097 3.531096 3.061261 3.071984 0.000000 2.747302 4.151979 3.164139 1.839046 2.811539 4.062129 4.728607 5.227578 5.678710 5.751650 5.539362 5.636352 2.794472 0.000000 1.755298 2.727765 2.711540 2.820316 3.110723 4.568130 5.356547 5.548244 5.991524 6.602278 5.443546 6.132462 3.344928 1.498462 0.000000 2.679930 1.740574 1.741571 3.923024 3.295276 5.168365 6.197665 5.856490 6.798923 7.422150 5.509009 6.286142 3.943824 2.525667 1.339849 0.000000 5.037808 7.132202 6.589798 2.318965 3.773226 2.081491 1.089647 3.435172 2.122676 2.123795 4.388580 4.391306 2.545216 4.147209 4.892067 5.907616 0.000000 6.979085 7.772208 7.050379 4.761011 3.838446 2.056364 2.459400 1.088721 2.687127 2.710221 2.121396 2.122305 3.291368 6.075907 6.436207 6.838311 3.517563 0.000000 6.422330 8.486831 8.482827 4.570607 5.531138 3.425048 2.153855 4.094322 1.092893 2.775272 4.735723 5.371261 4.407908 6.305674 6.696768 7.619112 2.434153 3.583172 0.000000 6.682273 8.113384 8.015957 4.879192 4.916756 2.810809 2.186084 2.835655 1.092796 2.831899 3.295831 4.191418 4.024918 6.445065 6.686378 7.343555 3.051964 2.149968 1.766077 0.000000 5.090485 6.868380 7.155862 3.860207 4.418286 2.724732 2.173633 3.393272 1.092446 3.496261 3.562164 4.868597 3.465351 5.323058 5.392087 6.179273 2.466486 3.251228 1.772641 1.775183 0.000000 7.468882 9.430730 8.618502 4.569132 5.526070 3.425652 2.153573 4.102579 2.776428 1.092908 5.387043 4.731595 4.404930 6.368905 7.246799 8.178877 2.433099 3.602345 2.553595 3.156920 3.766772 0.000000 7.743807 9.146195 8.172090 4.882580 4.916016 2.815519 2.187781 2.850811 2.832176 1.092744 4.218466 3.288242 4.026463 6.515414 7.268157 7.955294 3.053724 2.183463 3.153427 2.677289 3.839076 1.765740 0.000000 7.114495 8.711047 7.428603 3.863464 4.409243 2.726140 2.174282 3.406570 3.496517 1.092457 4.881525 3.566961 3.461519 5.454977 6.490833 7.295286 2.469547 3.281687 3.767026 3.837782 4.326494 1.772178 1.774625 0.000000 7.084406 6.919412 6.525182 5.821583 3.976601 3.438048 4.416525 2.152234 4.347275 5.061557 1.093501 2.797469 4.086714 6.584930 6.464513 6.416208 5.309480 2.419472 5.376773 3.744971 4.353418 5.971290 4.594729 5.507596 0.000000 5.586352 5.244486 4.789653 4.614336 2.486935 2.860605 4.174419 2.184235 4.418469 5.130259 1.090242 2.829042 2.914343 5.034817 4.797786 4.659335 4.787132 3.048214 5.511014 4.240326 4.176167 6.097603 5.015423 5.381076 1.770292 0.000000 5.667519 6.026812 6.123771 4.743442 3.515568 2.715414 3.492715 2.171029 3.144358 4.579420 1.092719 3.499617 3.311818 5.622332 5.384465 5.566392 4.211830 2.470477 4.192573 2.821779 2.819154 5.355903 4.430025 5.171284 1.770985 1.774122 0.000000 6.830537 6.745437 5.067708 4.627317 2.497801 2.858450 4.166646 2.183968 5.119823 4.404592 2.831973 1.090292 2.921923 5.141289 5.594741 5.589983 4.785187 3.048958 6.085952 4.996443 5.376614 5.497172 4.224757 4.163080 3.174388 2.668871 3.832514 0.000000 7.571195 8.099700 6.485038 4.778168 3.537598 2.720886 3.486780 2.170985 4.557750 3.132257 3.499721 1.092670 3.334319 5.790092 6.524046 6.824352 4.220021 2.469264 5.332996 4.392016 5.156157 4.179662 2.793376 2.823319 3.786172 3.832228 4.323682 1.774286 0.000000 8.074932 8.080690 6.722017 5.834987 3.981476 3.439428 4.415364 2.151971 5.044833 4.355131 2.793841 1.093509 4.093407 6.665489 7.058904 7.099025 5.313885 2.423114 5.955088 4.566298 5.489440 5.383869 3.751442 4.371537 2.589408 3.164123 3.785384 1.770030 1.771005 0.000000 2.942335 4.728819 3.878504 2.350723 3.872540 4.911188 5.353256 6.177590 6.307819 6.296474 6.569962 6.581440 3.726792 1.092980 2.127851 3.210564 4.601346 6.960650 6.793942 7.169829 5.964556 6.780382 7.161747 5.945271 7.628378 6.110540 6.597849 6.118405 6.624319 7.636508 0.000000 3.701233 4.409670 2.642984 2.417894 2.568292 4.187803 5.052210 5.180031 6.159961 5.896400 5.562231 5.291898 2.872810 1.085720 2.143672 2.670680 4.611381 6.107344 6.860163 6.821117 5.923388 6.621708 6.575181 5.449587 6.536052 4.970042 5.849484 4.647345 5.416158 6.301498 1.768710 0.000000 C10H16Cl3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2916,-2.143,.7559;-3.8741,.5524,1.332;-2.8494,1.7312,-1.1185;.4595,-1.4687,-1.1247;.3196,1.1143,-.5243;2.3119,.1417,.0356;3.1827,-1.0606,.0732;2.87,1.4082,.5992;3.5094,-1.4658,1.5125;4.4339,-.8707,-.788;2.0897,1.8875,1.8255;3.0439,2.4906,-.4684;1.0656,.1403,-.4702;-1.2705,-.982,-1.5151;-2.1511,-.7649,-.3222;-2.8515,.3471,-.0615;2.6124,-1.8783,-.3667;3.8665,1.1359,.9431;4.0821,-2.3967,1.5032;4.1111,-.7083,2.0207;2.5948,-1.629,2.0871;5.005,-1.8025,-.8024;5.085,-.0864,-.3943;4.1639,-.6164,-1.8156;2.6272,2.7197,2.2884;1.0894,2.2307,1.5604;2.0016,1.0857,2.5627;2.0842,2.8544,-.8363;3.6217,2.1084,-1.3133;3.5881,3.3348,-.0361;-1.6504,-1.8249,-2.0981;-1.251,-.1027,-2.1516; 0.5272308 0.2001896 0.1784081 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= 480 RedAO= T EigKep= 6.27D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 486 486 486 486 486 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.74831012657 -2299.74831013 1 2.293570059864e+03 -8.849797397615e+03 2.551874051855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605523294 LenY= 6605276782 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9880 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.20D-14 1.01D-09 XBig12= 1.85D+02 4.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.20D-14 1.01D-09 XBig12= 2.91D+01 7.68D-01. 96 vectors produced by pass 2 Test12= 3.20D-14 1.01D-09 XBig12= 3.34D-01 5.34D-02. 96 vectors produced by pass 3 Test12= 3.20D-14 1.01D-09 XBig12= 1.70D-03 5.64D-03. 96 vectors produced by pass 4 Test12= 3.20D-14 1.01D-09 XBig12= 7.10D-06 3.58D-04. 76 vectors produced by pass 5 Test12= 3.20D-14 1.01D-09 XBig12= 1.69D-08 1.50D-05. 34 vectors produced by pass 6 Test12= 3.20D-14 1.01D-09 XBig12= 2.55D-11 5.59D-07. 3 vectors produced by pass 7 Test12= 3.20D-14 1.01D-09 XBig12= 3.65D-14 2.46D-08. 1 vectors produced by pass 8 Test12= 3.20D-14 1.01D-09 XBig12= 4.99D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 594 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.656 -19.984 279.664 -2.905 -1.403 236.467 283.487 -26.698 308.726 -4.293 -3.283 250.772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60808.700S 2022-11-15T19:51:45.000 -101.58179 -101.58041 -101.57208 -88.86258 -19.10627 -14.35067 -10.30365 -10.30235 -10.26735 -10.22393 -10.21635 -10.21058 -10.15650 -10.15637 -10.15238 -10.15228 -9.49616 -9.49487 -9.48666 -7.94892 -7.26119 -7.25999 -7.25143 -7.25085 -7.25031 -7.24937 -7.24912 -7.24152 -7.24090 -5.91277 -5.90878 -5.90298 -1.05892 -0.94864 -0.94409 -0.88634 -0.85359 -0.80855 -0.79305 -0.77316 -0.74260 -0.69166 -0.68217 -0.67884 -0.62448 -0.61077 -0.55708 -0.52194 -0.51552 -0.50651 -0.49343 -0.47541 -0.46055 -0.45715 -0.44538 -0.43566 -0.43092 -0.42112 -0.40811 -0.40708 -0.40462 -0.39737 -0.38172 -0.37726 -0.37238 -0.36407 -0.36127 -0.35600 -0.35500 -0.34480 -0.34297 -0.34269 -0.33759 -0.33027 -0.31626 -0.27101 -0.26832 -0.25945 -0.24817 -0.04139 -0.02392 -0.02054 -0.00326 0.00485 0.01152 0.01786 0.02521 0.02759 0.03125 0.03199 0.04048 0.04119 0.04562 0.04902 0.05591 0.06035 0.06328 0.06848 0.07161 0.07570 0.07932 0.08203 0.08354 0.08592 0.08924 0.09585 0.09938 0.10232 0.10452 0.11114 0.11467 0.11935 0.12224 0.12590 0.12878 0.13241 0.13291 0.13488 0.13655 0.14355 0.14635 0.14798 0.15141 0.15658 0.16342 0.17038 0.17329 0.17543 0.17990 0.18223 0.18540 0.18782 0.19458 0.19604 0.19972 0.20470 0.20672 0.21024 0.21176 0.21693 0.22223 0.22400 0.22570 0.22751 0.23342 0.24148 0.24423 0.24815 0.25146 0.25360 0.25551 0.26019 0.26571 0.27172 0.27328 0.28102 0.28329 0.29113 0.29802 0.29837 0.30193 0.30632 0.31316 0.31947 0.32697 0.32759 0.33377 0.35144 0.35588 0.36792 0.36937 0.37824 0.38635 0.39090 0.39598 0.40578 0.41676 0.41760 0.42538 0.43413 0.44770 0.45478 0.45612 0.46744 0.46807 0.47420 0.47913 0.48428 0.48926 0.50070 0.50504 0.50823 0.51660 0.52243 0.53209 0.53410 0.54326 0.55106 0.55804 0.56202 0.56701 0.57331 0.57763 0.59185 0.59535 0.60750 0.61379 0.62214 0.62401 0.64833 0.65080 0.66068 0.66524 0.67265 0.67661 0.68094 0.69010 0.69422 0.70623 0.70915 0.71366 0.72053 0.72458 0.73763 0.74137 0.74571 0.75529 0.75955 0.77549 0.77909 0.78100 0.78142 0.78905 0.80162 0.80699 0.82014 0.83459 0.84284 0.84375 0.86020 0.87326 0.87513 0.87868 0.88278 0.89944 0.90278 0.90438 0.91561 0.92661 0.93112 0.94687 0.95343 0.96583 0.96939 0.97906 0.98588 1.00161 1.00884 1.01237 1.02414 1.03965 1.05311 1.06285 1.07734 1.09239 1.10268 1.11147 1.13040 1.14938 1.16492 1.18592 1.18816 1.21334 1.22694 1.25851 1.26092 1.27865 1.28996 1.29625 1.30773 1.31000 1.32440 1.36375 1.37159 1.37819 1.40226 1.41251 1.44818 1.45678 1.46853 1.48144 1.49338 1.49911 1.50433 1.51839 1.54112 1.54351 1.54517 1.55768 1.56022 1.57644 1.58809 1.59497 1.60250 1.61751 1.61992 1.62997 1.63411 1.64749 1.65057 1.65851 1.67219 1.68137 1.69450 1.69881 1.71917 1.73752 1.74103 1.75749 1.77819 1.78463 1.78803 1.80297 1.81441 1.81718 1.82685 1.83041 1.84258 1.85652 1.86507 1.89357 1.89522 1.90745 1.95838 1.96156 1.96447 1.97704 2.00261 2.02082 2.03356 2.05970 2.07013 2.09285 2.12009 2.12216 2.14453 2.15061 2.16951 2.18161 2.20550 2.21756 2.22399 2.25000 2.25852 2.26943 2.27585 2.28788 2.29899 2.32076 2.33517 2.34436 2.35005 2.36412 2.37380 2.41616 2.44692 2.44910 2.45782 2.46209 2.48710 2.49474 2.51171 2.51848 2.52027 2.52724 2.53283 2.53519 2.53605 2.54510 2.55096 2.58557 2.58813 2.60015 2.60874 2.61787 2.63393 2.65252 2.66053 2.68113 2.69010 2.70633 2.71762 2.73822 2.74411 2.74733 2.75465 2.77525 2.78126 2.80158 2.83967 2.85146 2.86064 2.90615 2.91453 2.92277 2.94171 2.95330 2.96909 2.97190 2.97955 3.00752 3.06171 3.09504 3.11611 3.14975 3.16091 3.21086 3.23992 3.30042 3.35574 3.38356 3.39432 3.46936 3.50246 3.52803 3.65915 3.71011 3.77810 3.78097 3.79158 3.80240 3.81418 3.85323 3.86117 3.86862 3.88023 4.01194 4.02549 4.08993 4.09431 4.15269 4.30092 4.33775 4.86520 4.92187 5.10965 5.32595 5.78235 7.97615 9.71654 9.78557 9.80016 17.35854 17.50471 17.53331 23.37390 23.78943 23.85433 23.86421 23.88423 23.97608 23.98978 24.00086 24.01297 24.06543 25.83691 25.86997 25.90900 25.94520 26.04751 26.12001 26.46280 26.49908 26.72831 35.56461 50.00089 189.15407 215.70709 215.77956 215.79619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.342496 0.571278 0.464958 0.082547 -0.297496 0.472735 -0.103791 -0.161158 -0.532071 -0.546554 -0.484903 -0.474814 -0.418568 -0.894487 0.164332 -0.958896 0.161382 0.194394 0.166631 0.168596 0.163384 0.166939 0.167991 0.164392 0.159739 0.163185 0.154127 0.163809 0.152728 0.158893 0.247899 0.220304 -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 N C C C C C C C C C C 0.342496 0.571278 0.464958 0.082547 -0.297496 0.472735 0.057591 0.033236 -0.033460 -0.047233 -0.007852 0.000616 -0.418568 -0.426284 0.164332 -0.958896 0.00000 2.25180883e+00 -7.26375229e-01 -9.55372205e-02 2.82655816e+02 -1.99835684e+01 2.79663993e+02 -2.90535333e+00 -1.40327524e+00 2.36467253e+02 -0.0022 -0.0020 -0.0019 5.0269 5.8930 11.6982 19.6317 25.5870 40.8463 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3707 25.0525 40.7167 41.7864 66.7713 80.1381 92.4384 125.4541 141.2844 157.3002 204.0677 217.5303 228.5432 229.6873 243.2291 250.4902 254.4247 271.2715 283.2889 339.3676 347.2099 348.8849 362.8316 383.1466 415.3787 454.7734 503.8724 509.3387 521.0857 540.4352 596.0877 625.0966 668.0359 693.2902 753.7414 819.3090 867.8780 886.9888 913.8549 922.6297 940.6216 944.3290 958.5011 961.5360 1049.7540 1094.9345 1130.8731 1141.4953 1155.2504 1171.3121 1187.1158 1217.6918 1230.3699 1283.3160 1312.8895 1325.1300 1356.6274 1393.2360 1404.3329 1404.5760 1412.5630 1416.2469 1440.3526 1460.8606 1468.6428 1469.7480 1477.8455 1480.7413 1482.0586 1488.7819 1489.4682 1499.2113 1640.3164 1646.2697 3031.5788 3034.0445 3035.5452 3038.3486 3077.0600 3080.9399 3096.6779 3097.1474 3099.0768 3099.9475 3105.3407 3105.5134 3111.6958 3121.6758 3130.3343 3165.8040 5.4747 6.0464 5.5514 4.9525 2.7154 10.1831 5.8201 6.1309 2.1173 8.8465 12.6970 2.8781 1.1179 1.1903 1.2401 6.4308 1.2653 2.8212 5.0151 4.4856 3.9316 3.1396 3.6845 7.7804 3.0127 5.6711 4.0787 3.7904 4.5254 3.7910 7.9696 3.2204 10.8649 7.4323 4.6547 3.1946 4.5041 2.6201 2.7052 2.5676 1.1797 1.2745 1.4263 1.3589 1.8984 6.1085 1.8929 2.1372 2.3071 2.2770 1.9335 2.9379 1.1196 1.3092 2.5751 1.3912 1.3088 1.2653 1.2356 1.2407 1.1981 1.2474 1.0943 1.3559 1.0435 1.0461 1.0553 1.0476 1.0489 1.0480 1.0729 1.1013 10.1710 8.9427 1.0346 1.0365 1.0355 1.0372 1.0667 1.0882 1.1022 1.0928 1.1024 1.0966 1.1037 1.1026 1.0986 1.1014 1.0977 1.0977 0.0012 0.0022 0.0054 0.0051 0.0071 0.0385 0.0293 0.0569 0.0249 0.1290 0.3115 0.0802 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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)|(A)|(A)|(A) 0 1-A -2299.7483101 4.278E-9 7.708E-6 0.249263 0.2689801 -2299.4793301 -2299.4783859 -2299.549804 6.7462306,-2.5201351,-4.2260955,-2.8941343,-5.6693313,2.1240025 C01 [X(C10H16Cl3N1O1S1)] 2.0399291 0.9313954 -0.7606464 -0.1323624 0.0641057 -0.2552487 -0.0198334 -0.1714493 0.1589042 -0.1730284 0.2586929 -0.7947028 -0.3564243 -0.4209387 -0.1861291 -0.4900091 -0.5235454 -0.150447 -0.2980982 -0.2855723 -0.2626377 -0.0520876 -0.0429022 -0.1798693 -0.0604442 -0.1573714 0.151265 -0.1312812 0.242416 -0.9314837 -0.380953 0.2210903 -0.1325069 0.563911 -0.7035379 -0.0000947 -0.2594184 0.0620339 -0.0523144 -1.2200311 -0.1898383 0.4827717 -0.1411393 -1.4211313 0.7237933 0.5109455 0.6785118 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.664,.833,-1.5428;-3.6371,-1.7873,-.0301;-2.2921,-.9378,2.4017;.2335,1.9415,-.1515;.6415,-.4018,1.0294;2.3509,.2527,-.3409;2.9353,1.2549,-1.268;3.1524,-.9797,-.0726;3.1136,.6752,-2.6732;4.2277,1.8504,-.7037;2.4527,-2.2443,-.576;3.5972,-1.0751,1.3884;1.1536,.4006,.2536;-1.3328,1.5792,.7416;-2.1865,.5181,.1166;-2.6352,-.5847,.7312;2.2159,2.0694,-1.348;4.052,-.854,-.6728;3.4684,1.4612,-3.3446;3.848,-.1338,-2.6883;2.1654,.2936,-3.059;4.581,2.6402,-1.3715;5.0203,1.1025,-.623;4.0569,2.2852,.2838;3.1425,-3.0892,-.499;1.562,-2.4746,.009;2.1647,-2.1331,-1.6242;2.7544,-1.2485,2.0579;4.1072,-.159,1.696;4.2974,-1.9082,1.4951;-1.8669,2.5326,.7229;-1.0983,1.3349,1.7732; Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.664,.833,-1.5428;-3.6371,-1.7873,-.0301;-2.2921,-.9378,2.4017;.2335,1.9415,-.1515;.6415,-.4018,1.0294;2.3509,.2527,-.3409;2.9353,1.2549,-1.2679;3.1524,-.9797,-.0726;3.1136,.6752,-2.6732;4.2277,1.8504,-.7037;2.4527,-2.2443,-.576;3.5972,-1.0751,1.3884;1.1536,.4006,.2536;-1.3328,1.5792,.7416;-2.1865,.5181,.1166;-2.6352,-.5847,.7312;2.2159,2.0694,-1.348;4.052,-.854,-.6728;3.4684,1.4612,-3.3446;3.848,-.1338,-2.6883;2.1654,.2936,-3.059;4.581,2.6402,-1.3715;5.0203,1.1025,-.623;4.0569,2.2852,.2838;3.1425,-3.0892,-.499;1.562,-2.4746,.009;2.1647,-2.1331,-1.6242;2.7544,-1.2485,2.0579;4.1072,-.159,1.696;4.2974,-1.9082,1.4951;-1.8669,2.5326,.7229;-1.0983,1.3349,1.7732; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/tri-alla #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 tri-allate CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 496 A 480 A 480 769 496 79 79 1704.6339458830 32 32 32 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 -0.0395919569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.178285 0.000000 4.339789 2.905913 0.000000 3.399951 5.375872 4.603061 0.000000 4.366580 4.620425 3.282775 2.655539 0.000000 5.189457 6.333630 5.522443 2.714992 2.286560 0.000000 5.621864 7.347376 6.752811 3.002902 3.644726 1.485006 0.000000 6.267208 6.837536 5.980557 4.130298 2.802347 1.494390 2.543496 0.000000 5.889194 7.656483 7.588016 4.031974 4.580403 2.489873 1.530513 3.082714 0.000000 7.016738 8.691507 7.741214 4.033245 4.575728 2.491300 1.530784 3.092552 2.549706 0.000000 6.048515 6.131262 5.752109 4.756602 3.041774 2.510099 3.599446 1.530454 3.654901 4.464686 0.000000 7.171883 7.406437 5.977479 4.773446 3.052673 2.511376 3.594898 1.530197 4.449030 3.651439 2.556553 0.000000 4.241195 5.274296 4.275377 1.839793 1.228014 1.344965 2.493860 2.450914 3.533097 3.531096 3.061261 3.071984 0.000000 2.747302 4.151979 3.164139 1.839046 2.811539 4.062129 4.728607 5.227578 5.678710 5.751650 5.539362 5.636352 2.794472 0.000000 1.755298 2.727765 2.711540 2.820316 3.110723 4.568130 5.356547 5.548244 5.991524 6.602278 5.443546 6.132462 3.344928 1.498462 0.000000 2.679930 1.740574 1.741571 3.923024 3.295276 5.168365 6.197665 5.856490 6.798923 7.422150 5.509009 6.286142 3.943824 2.525667 1.339849 0.000000 5.037808 7.132202 6.589798 2.318965 3.773226 2.081491 1.089647 3.435172 2.122676 2.123795 4.388580 4.391306 2.545216 4.147209 4.892067 5.907616 0.000000 6.979085 7.772208 7.050379 4.761011 3.838446 2.056364 2.459400 1.088721 2.687127 2.710221 2.121396 2.122305 3.291368 6.075907 6.436207 6.838311 3.517563 0.000000 6.422330 8.486831 8.482827 4.570607 5.531138 3.425048 2.153855 4.094322 1.092893 2.775272 4.735723 5.371261 4.407908 6.305674 6.696768 7.619112 2.434153 3.583172 0.000000 6.682273 8.113384 8.015957 4.879192 4.916756 2.810809 2.186084 2.835655 1.092796 2.831899 3.295831 4.191418 4.024918 6.445065 6.686378 7.343555 3.051964 2.149968 1.766077 0.000000 5.090485 6.868380 7.155862 3.860207 4.418286 2.724732 2.173633 3.393272 1.092446 3.496261 3.562164 4.868597 3.465351 5.323058 5.392087 6.179273 2.466486 3.251228 1.772641 1.775183 0.000000 7.468882 9.430730 8.618502 4.569132 5.526070 3.425652 2.153573 4.102579 2.776428 1.092908 5.387043 4.731595 4.404930 6.368905 7.246799 8.178877 2.433099 3.602345 2.553595 3.156920 3.766772 0.000000 7.743807 9.146195 8.172090 4.882580 4.916016 2.815519 2.187781 2.850811 2.832176 1.092744 4.218466 3.288242 4.026463 6.515414 7.268157 7.955294 3.053724 2.183463 3.153427 2.677289 3.839076 1.765740 0.000000 7.114495 8.711047 7.428603 3.863464 4.409243 2.726140 2.174282 3.406570 3.496517 1.092457 4.881525 3.566961 3.461519 5.454977 6.490833 7.295286 2.469547 3.281687 3.767026 3.837782 4.326494 1.772178 1.774625 0.000000 7.084406 6.919412 6.525182 5.821583 3.976601 3.438048 4.416525 2.152234 4.347275 5.061557 1.093501 2.797469 4.086714 6.584930 6.464513 6.416208 5.309480 2.419472 5.376773 3.744971 4.353418 5.971290 4.594729 5.507596 0.000000 5.586352 5.244486 4.789653 4.614336 2.486935 2.860605 4.174419 2.184235 4.418469 5.130259 1.090242 2.829042 2.914343 5.034817 4.797786 4.659335 4.787132 3.048214 5.511014 4.240326 4.176167 6.097603 5.015423 5.381076 1.770292 0.000000 5.667519 6.026812 6.123771 4.743442 3.515568 2.715414 3.492715 2.171029 3.144358 4.579420 1.092719 3.499617 3.311818 5.622332 5.384465 5.566392 4.211830 2.470477 4.192573 2.821779 2.819154 5.355903 4.430025 5.171284 1.770985 1.774122 0.000000 6.830537 6.745437 5.067708 4.627317 2.497801 2.858450 4.166646 2.183968 5.119823 4.404592 2.831973 1.090292 2.921923 5.141289 5.594741 5.589983 4.785187 3.048958 6.085952 4.996443 5.376614 5.497172 4.224757 4.163080 3.174388 2.668871 3.832514 0.000000 7.571195 8.099700 6.485038 4.778168 3.537598 2.720886 3.486780 2.170985 4.557750 3.132257 3.499721 1.092670 3.334319 5.790092 6.524046 6.824352 4.220021 2.469264 5.332996 4.392016 5.156157 4.179662 2.793376 2.823319 3.786172 3.832228 4.323682 1.774286 0.000000 8.074932 8.080690 6.722017 5.834987 3.981476 3.439428 4.415364 2.151971 5.044833 4.355131 2.793841 1.093509 4.093407 6.665489 7.058904 7.099025 5.313885 2.423114 5.955088 4.566298 5.489440 5.383869 3.751442 4.371537 2.589408 3.164123 3.785384 1.770030 1.771005 0.000000 2.942335 4.728819 3.878504 2.350723 3.872540 4.911188 5.353256 6.177590 6.307819 6.296474 6.569962 6.581440 3.726792 1.092980 2.127851 3.210564 4.601346 6.960650 6.793942 7.169829 5.964556 6.780382 7.161747 5.945271 7.628378 6.110540 6.597849 6.118405 6.624319 7.636508 0.000000 3.701233 4.409670 2.642984 2.417894 2.568292 4.187803 5.052210 5.180031 6.159961 5.896400 5.562231 5.291898 2.872810 1.085720 2.143672 2.670680 4.611381 6.107344 6.860163 6.821117 5.923388 6.621708 6.575181 5.449587 6.536052 4.970042 5.849484 4.647345 5.416158 6.301498 1.768710 0.000000 C10H16Cl3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2916,-2.143,.7559;-3.8741,.5524,1.332;-2.8494,1.7312,-1.1185;.4595,-1.4687,-1.1247;.3196,1.1143,-.5243;2.3119,.1417,.0356;3.1827,-1.0606,.0732;2.87,1.4082,.5992;3.5094,-1.4658,1.5125;4.4339,-.8707,-.788;2.0897,1.8875,1.8255;3.0439,2.4906,-.4684;1.0656,.1403,-.4702;-1.2705,-.982,-1.5151;-2.1511,-.7649,-.3222;-2.8515,.3471,-.0615;2.6124,-1.8783,-.3667;3.8665,1.1359,.9431;4.0821,-2.3967,1.5032;4.1111,-.7083,2.0207;2.5948,-1.629,2.0871;5.005,-1.8025,-.8024;5.085,-.0864,-.3943;4.1639,-.6164,-1.8156;2.6272,2.7197,2.2884;1.0894,2.2307,1.5604;2.0016,1.0857,2.5627;2.0842,2.8544,-.8363;3.6217,2.1084,-1.3133;3.5881,3.3348,-.0361;-1.6504,-1.8249,-2.0981;-1.251,-.1027,-2.1516; 0.5272308 0.2001896 0.1784081 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= 480 RedAO= T EigKep= 6.27D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 486 486 486 486 486 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.74831012653 -2299.74831013 1 2.293570058677e+03 -8.849797397011e+03 2.551874052439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605523294 LenY= 6605276782 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. PT844S 2022-11-15T19:52:47.000 -101.58179 -101.58041 -101.57208 -88.86258 -19.10627 -14.35067 -10.30365 -10.30235 -10.26735 -10.22393 -10.21635 -10.21058 -10.15650 -10.15637 -10.15238 -10.15228 -9.49616 -9.49487 -9.48666 -7.94892 -7.26119 -7.25999 -7.25143 -7.25085 -7.25031 -7.24937 -7.24912 -7.24152 -7.24090 -5.91277 -5.90878 -5.90298 -1.05892 -0.94864 -0.94409 -0.88634 -0.85359 -0.80855 -0.79305 -0.77316 -0.74260 -0.69166 -0.68217 -0.67884 -0.62448 -0.61077 -0.55708 -0.52194 -0.51552 -0.50651 -0.49343 -0.47541 -0.46055 -0.45715 -0.44538 -0.43566 -0.43092 -0.42112 -0.40811 -0.40708 -0.40462 -0.39737 -0.38172 -0.37726 -0.37238 -0.36407 -0.36127 -0.35600 -0.35500 -0.34480 -0.34297 -0.34269 -0.33759 -0.33027 -0.31626 -0.27101 -0.26832 -0.25945 -0.24817 -0.04139 -0.02392 -0.02054 -0.00326 0.00485 0.01152 0.01786 0.02521 0.02759 0.03125 0.03199 0.04048 0.04119 0.04562 0.04902 0.05591 0.06035 0.06328 0.06848 0.07161 0.07570 0.07932 0.08203 0.08354 0.08592 0.08924 0.09585 0.09938 0.10232 0.10452 0.11114 0.11467 0.11935 0.12224 0.12590 0.12878 0.13241 0.13291 0.13488 0.13655 0.14355 0.14635 0.14798 0.15141 0.15658 0.16342 0.17038 0.17329 0.17543 0.17990 0.18223 0.18540 0.18782 0.19458 0.19604 0.19972 0.20470 0.20672 0.21024 0.21176 0.21693 0.22223 0.22400 0.22570 0.22751 0.23342 0.24148 0.24423 0.24815 0.25146 0.25360 0.25551 0.26019 0.26571 0.27172 0.27328 0.28102 0.28329 0.29113 0.29802 0.29837 0.30193 0.30632 0.31316 0.31947 0.32697 0.32759 0.33377 0.35144 0.35588 0.36792 0.36937 0.37824 0.38635 0.39090 0.39598 0.40578 0.41676 0.41760 0.42538 0.43413 0.44770 0.45478 0.45612 0.46744 0.46807 0.47420 0.47913 0.48428 0.48926 0.50070 0.50504 0.50823 0.51660 0.52243 0.53209 0.53410 0.54326 0.55106 0.55804 0.56202 0.56701 0.57331 0.57763 0.59185 0.59535 0.60750 0.61379 0.62214 0.62401 0.64833 0.65080 0.66068 0.66524 0.67265 0.67661 0.68094 0.69010 0.69422 0.70623 0.70915 0.71366 0.72053 0.72458 0.73763 0.74137 0.74571 0.75529 0.75955 0.77549 0.77909 0.78100 0.78142 0.78905 0.80162 0.80699 0.82014 0.83459 0.84284 0.84375 0.86020 0.87326 0.87513 0.87868 0.88278 0.89944 0.90278 0.90438 0.91561 0.92661 0.93112 0.94687 0.95343 0.96583 0.96939 0.97906 0.98588 1.00161 1.00884 1.01237 1.02414 1.03965 1.05311 1.06285 1.07734 1.09239 1.10268 1.11147 1.13040 1.14938 1.16492 1.18592 1.18816 1.21334 1.22694 1.25851 1.26092 1.27865 1.28996 1.29625 1.30773 1.31000 1.32440 1.36375 1.37159 1.37819 1.40226 1.41251 1.44818 1.45678 1.46853 1.48144 1.49338 1.49911 1.50433 1.51839 1.54112 1.54351 1.54517 1.55768 1.56022 1.57644 1.58809 1.59497 1.60250 1.61751 1.61992 1.62997 1.63411 1.64749 1.65057 1.65851 1.67219 1.68137 1.69450 1.69881 1.71917 1.73752 1.74103 1.75749 1.77819 1.78463 1.78803 1.80297 1.81441 1.81718 1.82685 1.83041 1.84258 1.85652 1.86507 1.89357 1.89522 1.90745 1.95838 1.96156 1.96447 1.97704 2.00261 2.02082 2.03356 2.05970 2.07013 2.09285 2.12009 2.12216 2.14453 2.15061 2.16951 2.18161 2.20550 2.21756 2.22399 2.25000 2.25852 2.26943 2.27585 2.28788 2.29899 2.32076 2.33517 2.34436 2.35005 2.36412 2.37380 2.41616 2.44692 2.44910 2.45782 2.46209 2.48710 2.49474 2.51171 2.51848 2.52027 2.52724 2.53283 2.53519 2.53605 2.54510 2.55096 2.58557 2.58813 2.60015 2.60874 2.61787 2.63393 2.65252 2.66053 2.68113 2.69010 2.70633 2.71762 2.73822 2.74411 2.74733 2.75465 2.77525 2.78126 2.80158 2.83967 2.85146 2.86064 2.90615 2.91453 2.92277 2.94171 2.95330 2.96909 2.97190 2.97955 3.00752 3.06171 3.09504 3.11611 3.14975 3.16091 3.21086 3.23992 3.30042 3.35574 3.38356 3.39432 3.46936 3.50246 3.52803 3.65915 3.71011 3.77810 3.78097 3.79158 3.80240 3.81418 3.85323 3.86117 3.86862 3.88023 4.01194 4.02549 4.08993 4.09431 4.15269 4.30092 4.33775 4.86520 4.92187 5.10965 5.32595 5.78235 7.97615 9.71654 9.78557 9.80016 17.35854 17.50471 17.53331 23.37390 23.78943 23.85433 23.86421 23.88423 23.97608 23.98978 24.00086 24.01297 24.06543 25.83691 25.86997 25.90900 25.94520 26.04751 26.12001 26.46280 26.49908 26.72831 35.56461 50.00089 189.15407 215.70709 215.77956 215.79619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.342496 0.571278 0.464958 0.082546 -0.297496 0.472734 -0.103791 -0.161158 -0.532071 -0.546554 -0.484903 -0.474814 -0.418568 -0.894487 0.164331 -0.958896 0.161382 0.194394 0.166631 0.168596 0.163384 0.166939 0.167991 0.164392 0.159739 0.163185 0.154127 0.163809 0.152728 0.158893 0.247899 0.220304 -0.00000 5.7235 -1.8463 -0.2428 6.0188 -110.6736 -127.5124 -122.8239 1.8752 7.3610 3.3621 9.6630 -7.1757 -2.4873 1.8752 7.3610 3.3621 72.7622 1.7566 -1.3512 7.5824 -3.3170 7.3888 -14.8342 -0.3592 1.8724 -1.7409 -5582.2580 -1741.1123 -991.6983 -11.8747 13.0598 -8.4488 -11.9923 -5.1116 -12.4182 -1202.2653 -1094.8206 -446.6468 23.1807 23.3509 9.9794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-11-15T00:00:00.000 0 Wavefunction tri-allate CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2299.7483101 RMSD=6.946e-09 Dipole=2.0399284,0.9313935,-0.7606454 Quadrupole=6.7462305,-2.5201384,-4.2260921,-2.8941315,-5.6693285,2.1240026 PG=C01 [X(C10H16Cl3N1O1S1)] 0 -2.663975974 0.833003735 -1.5428399837 0 -3.637113963 -1.7873119816 -0.0300790738 0 -2.2921170841 -0.9378308037 2.401730154 0 0.2334906265 1.9414505647 -0.1515445627 0 0.6414699294 -0.4018110355 1.0293729518 0 2.3509170437 0.2527175368 -0.3409331386 0 2.9352905029 1.2549098667 -1.2679500944 0 3.1524225529 -0.9796734723 -0.0725990347 0 3.1135725123 0.6752145487 -2.6731685023 0 4.2277180281 1.8503923948 -0.7037422746 0 2.4526738702 -2.2442771888 -0.5760072605 0 3.5972454273 -1.075087438 1.3884045364 0 1.1535755945 0.4006178246 0.2535670817 0 -1.3327565108 1.5791931802 0.741612373 0 -2.1864840951 0.5180826358 0.1166471544 0 -2.6351857207 -0.584730147 0.7311929063 0 2.2158699846 2.0693814226 -1.3479586814 0 4.0520340878 -0.8539511593 -0.6727705244 0 3.4683516239 1.461189099 -3.3445787417 0 3.848013848 -0.1338416601 -2.6882556395 0 2.1654421974 0.2936494578 -3.0590367934 0 4.5809525062 2.6401707013 -1.3715173314 0 5.0202845541 1.1024553526 -0.6230135041 0 4.0569259988 2.2852281423 0.2837848423 0 3.1425176758 -3.0892211854 -0.4990059036 0 1.5619971211 -2.4745856891 0.0090403588 0 2.1647483535 -2.1330667887 -1.6242278022 0 2.754360517 -1.2484792486 2.0578949681 0 4.1071875389 -0.1589806752 1.6960343918 0 4.2974112946 -1.9082393853 1.4951201041 0 -1.8669452286 2.5325541877 0.7229055207 0 -1.0983149548 1.3348601329 1.7731773738 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.664,.833,-1.5428;-3.6371,-1.7873,-.0301;-2.2921,-.9378,2.4017;.2335,1.9415,-.1515;.6415,-.4018,1.0294;2.3509,.2527,-.3409;2.9353,1.2549,-1.2679;3.1524,-.9797,-.0726;3.1136,.6752,-2.6732;4.2277,1.8504,-.7037;2.4527,-2.2443,-.576;3.5972,-1.0751,1.3884;1.1536,.4006,.2536;-1.3328,1.5792,.7416;-2.1865,.5181,.1166;-2.6352,-.5847,.7312;2.2159,2.0694,-1.348;4.052,-.854,-.6728;3.4684,1.4612,-3.3446;3.848,-.1338,-2.6883;2.1654,.2936,-3.059;4.581,2.6402,-1.3715;5.0203,1.1025,-.623;4.0569,2.2852,.2838;3.1425,-3.0892,-.499;1.562,-2.4746,.009;2.1647,-2.1331,-1.6242;2.7544,-1.2485,2.0579;4.1072,-.159,1.696;4.2974,-1.9082,1.4951;-1.8669,2.5326,.7229;-1.0983,1.3349,1.7732; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/tri-alla #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 tri-allate CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 496 A 480 A 480 769 496 79 79 1704.6339458830 32 32 32 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 -0.0395919569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.178285 0.000000 4.339789 2.905913 0.000000 3.399951 5.375872 4.603061 0.000000 4.366580 4.620425 3.282775 2.655539 0.000000 5.189457 6.333630 5.522443 2.714992 2.286560 0.000000 5.621864 7.347376 6.752811 3.002902 3.644726 1.485006 0.000000 6.267208 6.837536 5.980557 4.130298 2.802347 1.494390 2.543496 0.000000 5.889194 7.656483 7.588016 4.031974 4.580403 2.489873 1.530513 3.082714 0.000000 7.016738 8.691507 7.741214 4.033245 4.575728 2.491300 1.530784 3.092552 2.549706 0.000000 6.048515 6.131262 5.752109 4.756602 3.041774 2.510099 3.599446 1.530454 3.654901 4.464686 0.000000 7.171883 7.406437 5.977479 4.773446 3.052673 2.511376 3.594898 1.530197 4.449030 3.651439 2.556553 0.000000 4.241195 5.274296 4.275377 1.839793 1.228014 1.344965 2.493860 2.450914 3.533097 3.531096 3.061261 3.071984 0.000000 2.747302 4.151979 3.164139 1.839046 2.811539 4.062129 4.728607 5.227578 5.678710 5.751650 5.539362 5.636352 2.794472 0.000000 1.755298 2.727765 2.711540 2.820316 3.110723 4.568130 5.356547 5.548244 5.991524 6.602278 5.443546 6.132462 3.344928 1.498462 0.000000 2.679930 1.740574 1.741571 3.923024 3.295276 5.168365 6.197665 5.856490 6.798923 7.422150 5.509009 6.286142 3.943824 2.525667 1.339849 0.000000 5.037808 7.132202 6.589798 2.318965 3.773226 2.081491 1.089647 3.435172 2.122676 2.123795 4.388580 4.391306 2.545216 4.147209 4.892067 5.907616 0.000000 6.979085 7.772208 7.050379 4.761011 3.838446 2.056364 2.459400 1.088721 2.687127 2.710221 2.121396 2.122305 3.291368 6.075907 6.436207 6.838311 3.517563 0.000000 6.422330 8.486831 8.482827 4.570607 5.531138 3.425048 2.153855 4.094322 1.092893 2.775272 4.735723 5.371261 4.407908 6.305674 6.696768 7.619112 2.434153 3.583172 0.000000 6.682273 8.113384 8.015957 4.879192 4.916756 2.810809 2.186084 2.835655 1.092796 2.831899 3.295831 4.191418 4.024918 6.445065 6.686378 7.343555 3.051964 2.149968 1.766077 0.000000 5.090485 6.868380 7.155862 3.860207 4.418286 2.724732 2.173633 3.393272 1.092446 3.496261 3.562164 4.868597 3.465351 5.323058 5.392087 6.179273 2.466486 3.251228 1.772641 1.775183 0.000000 7.468882 9.430730 8.618502 4.569132 5.526070 3.425652 2.153573 4.102579 2.776428 1.092908 5.387043 4.731595 4.404930 6.368905 7.246799 8.178877 2.433099 3.602345 2.553595 3.156920 3.766772 0.000000 7.743807 9.146195 8.172090 4.882580 4.916016 2.815519 2.187781 2.850811 2.832176 1.092744 4.218466 3.288242 4.026463 6.515414 7.268157 7.955294 3.053724 2.183463 3.153427 2.677289 3.839076 1.765740 0.000000 7.114495 8.711047 7.428603 3.863464 4.409243 2.726140 2.174282 3.406570 3.496517 1.092457 4.881525 3.566961 3.461519 5.454977 6.490833 7.295286 2.469547 3.281687 3.767026 3.837782 4.326494 1.772178 1.774625 0.000000 7.084406 6.919412 6.525182 5.821583 3.976601 3.438048 4.416525 2.152234 4.347275 5.061557 1.093501 2.797469 4.086714 6.584930 6.464513 6.416208 5.309480 2.419472 5.376773 3.744971 4.353418 5.971290 4.594729 5.507596 0.000000 5.586352 5.244486 4.789653 4.614336 2.486935 2.860605 4.174419 2.184235 4.418469 5.130259 1.090242 2.829042 2.914343 5.034817 4.797786 4.659335 4.787132 3.048214 5.511014 4.240326 4.176167 6.097603 5.015423 5.381076 1.770292 0.000000 5.667519 6.026812 6.123771 4.743442 3.515568 2.715414 3.492715 2.171029 3.144358 4.579420 1.092719 3.499617 3.311818 5.622332 5.384465 5.566392 4.211830 2.470477 4.192573 2.821779 2.819154 5.355903 4.430025 5.171284 1.770985 1.774122 0.000000 6.830537 6.745437 5.067708 4.627317 2.497801 2.858450 4.166646 2.183968 5.119823 4.404592 2.831973 1.090292 2.921923 5.141289 5.594741 5.589983 4.785187 3.048958 6.085952 4.996443 5.376614 5.497172 4.224757 4.163080 3.174388 2.668871 3.832514 0.000000 7.571195 8.099700 6.485038 4.778168 3.537598 2.720886 3.486780 2.170985 4.557750 3.132257 3.499721 1.092670 3.334319 5.790092 6.524046 6.824352 4.220021 2.469264 5.332996 4.392016 5.156157 4.179662 2.793376 2.823319 3.786172 3.832228 4.323682 1.774286 0.000000 8.074932 8.080690 6.722017 5.834987 3.981476 3.439428 4.415364 2.151971 5.044833 4.355131 2.793841 1.093509 4.093407 6.665489 7.058904 7.099025 5.313885 2.423114 5.955088 4.566298 5.489440 5.383869 3.751442 4.371537 2.589408 3.164123 3.785384 1.770030 1.771005 0.000000 2.942335 4.728819 3.878504 2.350723 3.872540 4.911188 5.353256 6.177590 6.307819 6.296474 6.569962 6.581440 3.726792 1.092980 2.127851 3.210564 4.601346 6.960650 6.793942 7.169829 5.964556 6.780382 7.161747 5.945271 7.628378 6.110540 6.597849 6.118405 6.624319 7.636508 0.000000 3.701233 4.409670 2.642984 2.417894 2.568292 4.187803 5.052210 5.180031 6.159961 5.896400 5.562231 5.291898 2.872810 1.085720 2.143672 2.670680 4.611381 6.107344 6.860163 6.821117 5.923388 6.621708 6.575181 5.449587 6.536052 4.970042 5.849484 4.647345 5.416158 6.301498 1.768710 0.000000 C10H16Cl3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2916,-2.143,.7559;-3.8741,.5524,1.332;-2.8494,1.7312,-1.1185;.4595,-1.4687,-1.1247;.3196,1.1143,-.5243;2.3119,.1417,.0356;3.1827,-1.0606,.0732;2.87,1.4082,.5992;3.5094,-1.4658,1.5125;4.4339,-.8707,-.788;2.0897,1.8875,1.8255;3.0439,2.4906,-.4684;1.0656,.1403,-.4702;-1.2705,-.982,-1.5151;-2.1511,-.7649,-.3222;-2.8515,.3471,-.0615;2.6124,-1.8783,-.3667;3.8665,1.1359,.9431;4.0821,-2.3967,1.5032;4.1111,-.7083,2.0207;2.5948,-1.629,2.0871;5.005,-1.8025,-.8024;5.085,-.0864,-.3943;4.1639,-.6164,-1.8156;2.6272,2.7197,2.2884;1.0894,2.2307,1.5604;2.0016,1.0857,2.5627;2.0842,2.8544,-.8363;3.6217,2.1084,-1.3133;3.5881,3.3348,-.0361;-1.6504,-1.8249,-2.0981;-1.251,-.1027,-2.1516; 0.5272308 0.2001896 0.1784081 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= 480 RedAO= T EigKep= 6.27D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 486 486 486 486 486 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.74831012652 -2299.74831013 1 2.293570058677e+03 -8.849797397011e+03 2.551874052439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605523294 LenY= 6605276782 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 4.8354 256.41 0.0104 0.000 77 80 -0.12888 78 80 -0.16290 79 80 0.66678 -2299.57061145 2 Singlet-A 5.0360 246.19 0.0245 0.000 78 80 -0.43692 78 81 0.49684 79 81 0.18622 3 Singlet-A 5.3532 231.61 0.0067 0.000 77 80 0.64942 78 80 0.12726 79 80 0.16341 79 81 0.14224 4 Singlet-A 5.3869 230.16 0.0005 0.000 76 80 0.63295 78 80 0.13425 78 82 0.12142 79 81 0.19821 5 Singlet-A 5.4146 228.98 0.0015 0.000 76 80 -0.15667 78 82 0.58202 79 82 0.32832 6 Singlet-A 5.4438 227.75 0.0129 0.000 76 80 -0.18619 77 80 -0.13015 78 81 -0.20790 79 81 0.61322 7 Singlet-A 5.6735 218.53 0.0007 0.000 78 82 -0.33890 79 82 0.59995 79 83 -0.10553 8 Singlet-A 5.7705 214.86 0.2724 0.000 76 80 -0.12866 77 80 -0.12549 78 80 0.39230 78 81 0.34035 79 83 -0.35019 79 84 0.12547 9 Singlet-A 5.8376 212.39 0.1603 0.000 76 80 -0.11466 77 80 -0.12780 77 83 -0.10719 78 80 0.25553 78 81 0.24796 79 83 0.50640 10 Singlet-A 5.9112 209.75 0.0009 0.000 76 81 -0.23131 76 83 -0.13953 76 84 0.34088 77 81 0.36730 77 83 0.12115 77 84 -0.29962 79 83 0.11439 79 84 0.13251 PT25244.700S 2022-11-15T20:19:35.000 -101.58179 -101.58041 -101.57208 -88.86258 -19.10627 -14.35067 -10.30365 -10.30235 -10.26735 -10.22393 -10.21635 -10.21058 -10.15650 -10.15637 -10.15238 -10.15228 -9.49616 -9.49487 -9.48666 -7.94892 -7.26119 -7.25999 -7.25143 -7.25085 -7.25031 -7.24937 -7.24912 -7.24152 -7.24090 -5.91277 -5.90878 -5.90298 -1.05892 -0.94864 -0.94409 -0.88634 -0.85359 -0.80855 -0.79305 -0.77316 -0.74260 -0.69166 -0.68217 -0.67884 -0.62448 -0.61077 -0.55708 -0.52194 -0.51552 -0.50651 -0.49343 -0.47541 -0.46055 -0.45715 -0.44538 -0.43566 -0.43092 -0.42112 -0.40811 -0.40708 -0.40462 -0.39737 -0.38172 -0.37726 -0.37238 -0.36407 -0.36127 -0.35600 -0.35500 -0.34480 -0.34297 -0.34269 -0.33759 -0.33027 -0.31626 -0.27101 -0.26832 -0.25945 -0.24817 -0.04139 -0.02392 -0.02054 -0.00326 0.00485 0.01152 0.01786 0.02521 0.02759 0.03125 0.03199 0.04048 0.04119 0.04562 0.04902 0.05591 0.06035 0.06328 0.06848 0.07161 0.07570 0.07932 0.08203 0.08354 0.08592 0.08924 0.09585 0.09938 0.10232 0.10452 0.11114 0.11467 0.11935 0.12224 0.12590 0.12878 0.13241 0.13291 0.13488 0.13655 0.14355 0.14635 0.14798 0.15141 0.15658 0.16342 0.17038 0.17329 0.17543 0.17990 0.18223 0.18540 0.18782 0.19458 0.19604 0.19972 0.20470 0.20672 0.21024 0.21176 0.21693 0.22223 0.22400 0.22570 0.22751 0.23342 0.24148 0.24423 0.24815 0.25146 0.25360 0.25551 0.26019 0.26571 0.27172 0.27328 0.28102 0.28329 0.29113 0.29802 0.29837 0.30193 0.30632 0.31316 0.31947 0.32697 0.32759 0.33377 0.35144 0.35588 0.36792 0.36937 0.37824 0.38635 0.39090 0.39598 0.40578 0.41676 0.41760 0.42538 0.43413 0.44770 0.45478 0.45612 0.46744 0.46807 0.47420 0.47913 0.48428 0.48926 0.50070 0.50504 0.50823 0.51660 0.52243 0.53209 0.53410 0.54326 0.55106 0.55804 0.56202 0.56701 0.57331 0.57763 0.59185 0.59535 0.60750 0.61379 0.62214 0.62401 0.64833 0.65080 0.66068 0.66524 0.67265 0.67661 0.68094 0.69010 0.69422 0.70623 0.70915 0.71366 0.72053 0.72458 0.73763 0.74137 0.74571 0.75529 0.75955 0.77549 0.77909 0.78100 0.78142 0.78905 0.80162 0.80699 0.82014 0.83459 0.84284 0.84375 0.86020 0.87326 0.87513 0.87868 0.88278 0.89944 0.90278 0.90438 0.91561 0.92661 0.93112 0.94687 0.95343 0.96583 0.96939 0.97906 0.98588 1.00161 1.00884 1.01237 1.02414 1.03965 1.05311 1.06285 1.07734 1.09239 1.10268 1.11147 1.13040 1.14938 1.16492 1.18592 1.18816 1.21334 1.22694 1.25851 1.26092 1.27865 1.28996 1.29625 1.30773 1.31000 1.32440 1.36375 1.37159 1.37819 1.40226 1.41251 1.44818 1.45678 1.46853 1.48144 1.49338 1.49911 1.50433 1.51839 1.54112 1.54351 1.54517 1.55768 1.56022 1.57644 1.58809 1.59497 1.60250 1.61751 1.61992 1.62997 1.63411 1.64749 1.65057 1.65851 1.67219 1.68137 1.69450 1.69881 1.71917 1.73752 1.74103 1.75749 1.77819 1.78463 1.78803 1.80297 1.81441 1.81718 1.82685 1.83041 1.84258 1.85652 1.86507 1.89357 1.89522 1.90745 1.95838 1.96156 1.96447 1.97704 2.00261 2.02082 2.03356 2.05970 2.07013 2.09285 2.12009 2.12216 2.14453 2.15061 2.16951 2.18161 2.20550 2.21756 2.22399 2.25000 2.25852 2.26943 2.27585 2.28788 2.29899 2.32076 2.33517 2.34436 2.35005 2.36412 2.37380 2.41616 2.44692 2.44910 2.45782 2.46209 2.48710 2.49474 2.51171 2.51848 2.52027 2.52724 2.53283 2.53519 2.53605 2.54510 2.55096 2.58557 2.58813 2.60015 2.60874 2.61787 2.63393 2.65252 2.66053 2.68113 2.69010 2.70633 2.71762 2.73822 2.74411 2.74733 2.75465 2.77525 2.78126 2.80158 2.83967 2.85146 2.86064 2.90615 2.91453 2.92277 2.94171 2.95330 2.96909 2.97190 2.97955 3.00752 3.06171 3.09504 3.11611 3.14975 3.16091 3.21086 3.23992 3.30042 3.35574 3.38356 3.39432 3.46936 3.50246 3.52803 3.65915 3.71011 3.77810 3.78097 3.79158 3.80240 3.81418 3.85323 3.86117 3.86862 3.88023 4.01194 4.02549 4.08993 4.09431 4.15269 4.30092 4.33775 4.86520 4.92187 5.10965 5.32595 5.78235 7.97615 9.71654 9.78557 9.80016 17.35854 17.50471 17.53331 23.37390 23.78943 23.85433 23.86421 23.88423 23.97608 23.98978 24.00086 24.01297 24.06543 25.83691 25.86997 25.90900 25.94520 26.04751 26.12001 26.46280 26.49908 26.72831 35.56461 50.00089 189.15407 215.70709 215.77956 215.79619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.342496 0.571278 0.464958 0.082546 -0.297496 0.472734 -0.103791 -0.161158 -0.532071 -0.546554 -0.484903 -0.474814 -0.418568 -0.894487 0.164331 -0.958896 0.161382 0.194394 0.166631 0.168596 0.163384 0.166939 0.167991 0.164392 0.159739 0.163185 0.154127 0.163809 0.152728 0.158893 0.247899 0.220304 -0.00000 5.7235 -1.8463 -0.2428 6.0188 -110.6736 -127.5124 -122.8239 1.8752 7.3610 3.3621 9.6630 -7.1757 -2.4873 1.8752 7.3610 3.3621 72.7622 1.7566 -1.3512 7.5824 -3.3170 7.3888 -14.8342 -0.3592 1.8724 -1.7409 -5582.2580 -1741.1123 -991.6983 -11.8747 13.0598 -8.4488 -11.9923 -5.1116 -12.4182 -1202.2653 -1094.8206 -446.6468 23.1807 23.3509 9.9794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum tri-allate CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2299.7483101 RMSD=6.958e-09 PG=C01 [X(C10H16Cl3N1O1S1)] 0 -2.663975974 0.833003735 -1.5428399837 0 -3.637113963 -1.7873119816 -0.0300790738 0 -2.2921170841 -0.9378308037 2.401730154 0 0.2334906265 1.9414505647 -0.1515445627 0 0.6414699294 -0.4018110355 1.0293729518 0 2.3509170437 0.2527175368 -0.3409331386 0 2.9352905029 1.2549098667 -1.2679500944 0 3.1524225529 -0.9796734723 -0.0725990347 0 3.1135725123 0.6752145487 -2.6731685023 0 4.2277180281 1.8503923948 -0.7037422746 0 2.4526738702 -2.2442771888 -0.5760072605 0 3.5972454273 -1.075087438 1.3884045364 0 1.1535755945 0.4006178246 0.2535670817 0 -1.3327565108 1.5791931802 0.741612373 0 -2.1864840951 0.5180826358 0.1166471544 0 -2.6351857207 -0.584730147 0.7311929063 0 2.2158699846 2.0693814226 -1.3479586814 0 4.0520340878 -0.8539511593 -0.6727705244 0 3.4683516239 1.461189099 -3.3445787417 0 3.848013848 -0.1338416601 -2.6882556395 0 2.1654421974 0.2936494578 -3.0590367934 0 4.5809525062 2.6401707013 -1.3715173314 0 5.0202845541 1.1024553526 -0.6230135041 0 4.0569259988 2.2852281423 0.2837848423 0 3.1425176758 -3.0892211854 -0.4990059036 0 1.5619971211 -2.4745856891 0.0090403588 0 2.1647483535 -2.1330667887 -1.6242278022 0 2.754360517 -1.2484792486 2.0578949681 0 4.1071875389 -0.1589806752 1.6960343918 0 4.2974112946 -1.9082393853 1.4951201041 0 -1.8669452286 2.5325541877 0.7229055207 0 -1.0983149548 1.3348601329 1.7731773738 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.664,.833,-1.5428;-3.6371,-1.7873,-.0301;-2.2921,-.9378,2.4017;.2335,1.9415,-.1515;.6415,-.4018,1.0294;2.3509,.2527,-.3409;2.9353,1.2549,-1.2679;3.1524,-.9797,-.0726;3.1136,.6752,-2.6732;4.2277,1.8504,-.7037;2.4527,-2.2443,-.576;3.5972,-1.0751,1.3884;1.1536,.4006,.2536;-1.3328,1.5792,.7416;-2.1865,.5181,.1166;-2.6352,-.5847,.7312;2.2159,2.0694,-1.348;4.052,-.854,-.6728;3.4684,1.4612,-3.3446;3.848,-.1338,-2.6883;2.1654,.2936,-3.059;4.581,2.6402,-1.3715;5.0203,1.1025,-.623;4.0569,2.2852,.2838;3.1425,-3.0892,-.499;1.562,-2.4746,.009;2.1647,-2.1331,-1.6242;2.7544,-1.2485,2.0579;4.1072,-.159,1.696;4.2974,-1.9082,1.4951;-1.8669,2.5326,.7229;-1.0983,1.3349,1.7732; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/tri-alla #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 tri-allate CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 896 A 800 A 800 1169 896 79 79 1704.6339458830 32 32 32 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 -0.0395919569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.178285 0.000000 4.339789 2.905913 0.000000 3.399951 5.375872 4.603061 0.000000 4.366580 4.620425 3.282775 2.655539 0.000000 5.189457 6.333630 5.522443 2.714992 2.286560 0.000000 5.621864 7.347376 6.752811 3.002902 3.644726 1.485006 0.000000 6.267208 6.837536 5.980557 4.130298 2.802347 1.494390 2.543496 0.000000 5.889194 7.656483 7.588016 4.031974 4.580403 2.489873 1.530513 3.082714 0.000000 7.016738 8.691507 7.741214 4.033245 4.575728 2.491300 1.530784 3.092552 2.549706 0.000000 6.048515 6.131262 5.752109 4.756602 3.041774 2.510099 3.599446 1.530454 3.654901 4.464686 0.000000 7.171883 7.406437 5.977479 4.773446 3.052673 2.511376 3.594898 1.530197 4.449030 3.651439 2.556553 0.000000 4.241195 5.274296 4.275377 1.839793 1.228014 1.344965 2.493860 2.450914 3.533097 3.531096 3.061261 3.071984 0.000000 2.747302 4.151979 3.164139 1.839046 2.811539 4.062129 4.728607 5.227578 5.678710 5.751650 5.539362 5.636352 2.794472 0.000000 1.755298 2.727765 2.711540 2.820316 3.110723 4.568130 5.356547 5.548244 5.991524 6.602278 5.443546 6.132462 3.344928 1.498462 0.000000 2.679930 1.740574 1.741571 3.923024 3.295276 5.168365 6.197665 5.856490 6.798923 7.422150 5.509009 6.286142 3.943824 2.525667 1.339849 0.000000 5.037808 7.132202 6.589798 2.318965 3.773226 2.081491 1.089647 3.435172 2.122676 2.123795 4.388580 4.391306 2.545216 4.147209 4.892067 5.907616 0.000000 6.979085 7.772208 7.050379 4.761011 3.838446 2.056364 2.459400 1.088721 2.687127 2.710221 2.121396 2.122305 3.291368 6.075907 6.436207 6.838311 3.517563 0.000000 6.422330 8.486831 8.482827 4.570607 5.531138 3.425048 2.153855 4.094322 1.092893 2.775272 4.735723 5.371261 4.407908 6.305674 6.696768 7.619112 2.434153 3.583172 0.000000 6.682273 8.113384 8.015957 4.879192 4.916756 2.810809 2.186084 2.835655 1.092796 2.831899 3.295831 4.191418 4.024918 6.445065 6.686378 7.343555 3.051964 2.149968 1.766077 0.000000 5.090485 6.868380 7.155862 3.860207 4.418286 2.724732 2.173633 3.393272 1.092446 3.496261 3.562164 4.868597 3.465351 5.323058 5.392087 6.179273 2.466486 3.251228 1.772641 1.775183 0.000000 7.468882 9.430730 8.618502 4.569132 5.526070 3.425652 2.153573 4.102579 2.776428 1.092908 5.387043 4.731595 4.404930 6.368905 7.246799 8.178877 2.433099 3.602345 2.553595 3.156920 3.766772 0.000000 7.743807 9.146195 8.172090 4.882580 4.916016 2.815519 2.187781 2.850811 2.832176 1.092744 4.218466 3.288242 4.026463 6.515414 7.268157 7.955294 3.053724 2.183463 3.153427 2.677289 3.839076 1.765740 0.000000 7.114495 8.711047 7.428603 3.863464 4.409243 2.726140 2.174282 3.406570 3.496517 1.092457 4.881525 3.566961 3.461519 5.454977 6.490833 7.295286 2.469547 3.281687 3.767026 3.837782 4.326494 1.772178 1.774625 0.000000 7.084406 6.919412 6.525182 5.821583 3.976601 3.438048 4.416525 2.152234 4.347275 5.061557 1.093501 2.797469 4.086714 6.584930 6.464513 6.416208 5.309480 2.419472 5.376773 3.744971 4.353418 5.971290 4.594729 5.507596 0.000000 5.586352 5.244486 4.789653 4.614336 2.486935 2.860605 4.174419 2.184235 4.418469 5.130259 1.090242 2.829042 2.914343 5.034817 4.797786 4.659335 4.787132 3.048214 5.511014 4.240326 4.176167 6.097603 5.015423 5.381076 1.770292 0.000000 5.667519 6.026812 6.123771 4.743442 3.515568 2.715414 3.492715 2.171029 3.144358 4.579420 1.092719 3.499617 3.311818 5.622332 5.384465 5.566392 4.211830 2.470477 4.192573 2.821779 2.819154 5.355903 4.430025 5.171284 1.770985 1.774122 0.000000 6.830537 6.745437 5.067708 4.627317 2.497801 2.858450 4.166646 2.183968 5.119823 4.404592 2.831973 1.090292 2.921923 5.141289 5.594741 5.589983 4.785187 3.048958 6.085952 4.996443 5.376614 5.497172 4.224757 4.163080 3.174388 2.668871 3.832514 0.000000 7.571195 8.099700 6.485038 4.778168 3.537598 2.720886 3.486780 2.170985 4.557750 3.132257 3.499721 1.092670 3.334319 5.790092 6.524046 6.824352 4.220021 2.469264 5.332996 4.392016 5.156157 4.179662 2.793376 2.823319 3.786172 3.832228 4.323682 1.774286 0.000000 8.074932 8.080690 6.722017 5.834987 3.981476 3.439428 4.415364 2.151971 5.044833 4.355131 2.793841 1.093509 4.093407 6.665489 7.058904 7.099025 5.313885 2.423114 5.955088 4.566298 5.489440 5.383869 3.751442 4.371537 2.589408 3.164123 3.785384 1.770030 1.771005 0.000000 2.942335 4.728819 3.878504 2.350723 3.872540 4.911188 5.353256 6.177590 6.307819 6.296474 6.569962 6.581440 3.726792 1.092980 2.127851 3.210564 4.601346 6.960650 6.793942 7.169829 5.964556 6.780382 7.161747 5.945271 7.628378 6.110540 6.597849 6.118405 6.624319 7.636508 0.000000 3.701233 4.409670 2.642984 2.417894 2.568292 4.187803 5.052210 5.180031 6.159961 5.896400 5.562231 5.291898 2.872810 1.085720 2.143672 2.670680 4.611381 6.107344 6.860163 6.821117 5.923388 6.621708 6.575181 5.449587 6.536052 4.970042 5.849484 4.647345 5.416158 6.301498 1.768710 0.000000 C10H16Cl3NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2916,-2.143,.7559;-3.8741,.5524,1.332;-2.8494,1.7312,-1.1185;.4595,-1.4687,-1.1247;.3196,1.1143,-.5243;2.3119,.1417,.0356;3.1827,-1.0606,.0732;2.87,1.4082,.5992;3.5094,-1.4658,1.5125;4.4339,-.8707,-.788;2.0897,1.8875,1.8255;3.0439,2.4906,-.4684;1.0656,.1403,-.4702;-1.2705,-.982,-1.5151;-2.1511,-.7649,-.3222;-2.8515,.3471,-.0615;2.6124,-1.8783,-.3667;3.8665,1.1359,.9431;4.0821,-2.3967,1.5032;4.1111,-.7083,2.0207;2.5948,-1.629,2.0871;5.005,-1.8025,-.8024;5.085,-.0864,-.3943;4.1639,-.6164,-1.8156;2.6272,2.7197,2.2884;1.0894,2.2307,1.5604;2.0016,1.0857,2.5627;2.0842,2.8544,-.8363;3.6217,2.1084,-1.3133;3.5881,3.3348,-.0361;-1.6504,-1.8249,-2.0981;-1.251,-.1027,-2.1516; 0.5272308 0.2001896 0.1784081 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= 800 RedAO= T EigKep= 3.83D-06 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 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= 879 878 879 879 879 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.75236749863 -2299.80369076003 -0.051323261402 -2299.80320717974 0.000483580297 -2299.80427779947 -0.001070619734 -2299.80429525498 -0.000017455508 -2299.80429762294 -0.000002367959 -2299.80429847449 -0.000000851549 -2299.80429849850 -0.000000024011 -2299.80429850376 -0.000000005258 -2299.80429850405 -0.000000000291 -2299.80429850394 0.000000000105 -2299.80429850418 -0.000000000235 -2299.80429850 12 2.293376302399e+03 -8.850007231692e+03 2.552221655020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604400510 LenY= 6603596798 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. PT25520S 2022-11-15T20:46:23.000 -101.57919 -101.57781 -101.56979 -88.86159 -19.10472 -14.34927 -10.30046 -10.29874 -10.26462 -10.22086 -10.21478 -10.20905 -10.15518 -10.15505 -10.15108 -10.15097 -9.49346 -9.49220 -9.48431 -7.94682 -7.25772 -7.25652 -7.24860 -7.24833 -7.24806 -7.24717 -7.24687 -7.23960 -7.23898 -5.91032 -5.90669 -5.90164 -1.05455 -0.94589 -0.93918 -0.88224 -0.84993 -0.80548 -0.79162 -0.77138 -0.73952 -0.69110 -0.68163 -0.67604 -0.62239 -0.60938 -0.55469 -0.52016 -0.51378 -0.50401 -0.49101 -0.47386 -0.45922 -0.45528 -0.44432 -0.43436 -0.42984 -0.41824 -0.40716 -0.40596 -0.40371 -0.39667 -0.38145 -0.37670 -0.37122 -0.36326 -0.35946 -0.35545 -0.35396 -0.34351 -0.34228 -0.34190 -0.33700 -0.32938 -0.31477 -0.26983 -0.26741 -0.25797 -0.24747 -0.04270 -0.02503 -0.02276 -0.00489 0.00343 0.01022 0.01641 0.02291 0.02568 0.02985 0.03043 0.03862 0.03948 0.04317 0.04773 0.05387 0.05859 0.06141 0.06665 0.06921 0.07338 0.07752 0.07951 0.08032 0.08337 0.08625 0.09258 0.09669 0.09889 0.10109 0.10841 0.11101 0.11668 0.11880 0.12196 0.12378 0.12901 0.12932 0.13014 0.13279 0.13974 0.14193 0.14513 0.14759 0.15104 0.15294 0.16410 0.16636 0.16739 0.17164 0.17346 0.17743 0.17943 0.18433 0.18837 0.19018 0.19447 0.19778 0.20395 0.20619 0.20703 0.21373 0.21457 0.21741 0.22075 0.22386 0.23165 0.23236 0.23804 0.23889 0.24235 0.24465 0.24879 0.24948 0.25405 0.25894 0.26168 0.26421 0.26997 0.27439 0.27608 0.28182 0.28230 0.28783 0.29123 0.29648 0.29718 0.30633 0.30880 0.31612 0.31855 0.32000 0.32551 0.32812 0.33276 0.33455 0.33746 0.34328 0.34629 0.35166 0.35621 0.36081 0.36430 0.36809 0.36961 0.37940 0.38105 0.38513 0.38641 0.39574 0.39656 0.39917 0.40169 0.40214 0.41271 0.41920 0.42422 0.42484 0.42788 0.43093 0.43328 0.44182 0.44417 0.44632 0.45684 0.46133 0.46467 0.46492 0.47027 0.47586 0.48274 0.48676 0.48844 0.50247 0.50610 0.51540 0.52119 0.52459 0.53622 0.54530 0.55121 0.55460 0.55947 0.56625 0.57024 0.57348 0.57485 0.58010 0.58426 0.58764 0.59309 0.59445 0.60267 0.60403 0.60803 0.61168 0.61504 0.61729 0.62597 0.62890 0.63054 0.63538 0.64250 0.64848 0.65372 0.66062 0.66600 0.67165 0.67868 0.68167 0.68385 0.69218 0.69630 0.70116 0.70983 0.71135 0.72037 0.72920 0.73123 0.73573 0.74321 0.74764 0.75599 0.75980 0.77137 0.77735 0.78533 0.78612 0.79086 0.79653 0.79962 0.80466 0.80804 0.81832 0.83458 0.83578 0.83805 0.85268 0.85780 0.86010 0.86620 0.88251 0.89294 0.89874 0.91233 0.91546 0.92256 0.92913 0.93500 0.93945 0.95045 0.96149 0.96367 0.97975 0.99578 1.00276 1.01168 1.02314 1.02658 1.03144 1.03352 1.03843 1.05050 1.05534 1.05885 1.06436 1.07243 1.07650 1.08155 1.08996 1.09272 1.10129 1.10826 1.11142 1.11805 1.12086 1.12473 1.13172 1.13540 1.13851 1.14211 1.15305 1.15938 1.16189 1.16818 1.17095 1.18177 1.18755 1.19101 1.19171 1.19355 1.20421 1.20875 1.20907 1.21291 1.22144 1.22298 1.22767 1.23564 1.24219 1.24582 1.25140 1.25914 1.26530 1.27059 1.27702 1.28580 1.28926 1.29549 1.29941 1.30396 1.30739 1.31265 1.32093 1.32703 1.33588 1.33959 1.34272 1.34733 1.36255 1.36827 1.37846 1.38120 1.39011 1.39397 1.39929 1.40035 1.40258 1.41659 1.43046 1.43361 1.43918 1.44775 1.45258 1.45278 1.46190 1.46676 1.47440 1.48416 1.48565 1.49479 1.50073 1.50632 1.51288 1.52397 1.53109 1.54606 1.55058 1.55166 1.56777 1.58523 1.59156 1.59950 1.60989 1.61666 1.62607 1.62919 1.64466 1.65691 1.66575 1.67488 1.67792 1.69481 1.70362 1.71336 1.73713 1.74550 1.74778 1.76401 1.78350 1.78458 1.81354 1.81805 1.82805 1.83376 1.83741 1.84808 1.87765 1.87997 1.89031 1.90716 1.91772 1.92324 1.93111 1.96180 1.97486 1.98413 1.99077 2.00907 2.01352 2.03264 2.03983 2.04022 2.04590 2.06110 2.06545 2.06801 2.07011 2.07478 2.08276 2.09677 2.09933 2.10875 2.11133 2.11893 2.12305 2.12782 2.13473 2.14690 2.14855 2.14895 2.16485 2.17163 2.17302 2.18174 2.19166 2.19871 2.21002 2.22098 2.23098 2.23823 2.24451 2.26047 2.26533 2.27002 2.28157 2.28986 2.29728 2.31151 2.32745 2.33544 2.34530 2.36263 2.37825 2.38335 2.40573 2.41294 2.41874 2.44463 2.45839 2.49271 2.50830 2.51802 2.52807 2.54744 2.57253 2.61089 2.63087 2.63490 2.65409 2.66646 2.68055 2.71383 2.72483 2.74605 2.75073 2.78275 2.78522 2.79538 2.80615 2.82013 2.83088 2.83748 2.85449 2.86188 2.86732 2.88801 2.90114 2.91356 2.91720 2.91990 2.93498 2.95064 2.95448 2.96315 2.97708 2.98490 2.99081 2.99745 3.00522 3.00867 3.02098 3.02457 3.03044 3.04420 3.05633 3.06985 3.08291 3.08940 3.09768 3.11168 3.13029 3.14213 3.15023 3.17169 3.17356 3.17936 3.19171 3.20149 3.21010 3.21353 3.22143 3.22400 3.24035 3.25035 3.27721 3.28903 3.29386 3.29771 3.31325 3.31513 3.32772 3.33085 3.34889 3.36486 3.36894 3.39281 3.40553 3.42516 3.42955 3.44097 3.46153 3.46548 3.47332 3.49054 3.50076 3.50571 3.52762 3.53826 3.56365 3.58425 3.61606 3.63066 3.63400 3.66787 3.67066 3.68367 3.70164 3.71451 3.74056 3.74338 3.75588 3.77464 3.79304 3.80656 3.80994 3.82387 3.84063 3.84696 3.88532 3.89982 3.90949 3.93225 3.93675 3.96621 3.97638 4.00444 4.00927 4.01835 4.03361 4.05323 4.06207 4.15687 4.16077 4.17604 4.20084 4.22049 4.23096 4.24115 4.26855 4.28934 4.29718 4.32020 4.32609 4.34546 4.34885 4.35265 4.36576 4.37403 4.38339 4.38789 4.39140 4.39908 4.42221 4.42549 4.45357 4.46512 4.47777 4.50116 4.51886 4.52853 4.55146 4.56815 4.57098 4.57885 4.58906 4.59440 4.62570 4.63124 4.63254 4.64004 4.65193 4.66495 4.67009 4.71488 4.74154 4.75062 4.76916 4.77312 4.79025 4.81121 4.82662 4.84957 4.87281 4.89111 4.90875 4.91495 4.94499 4.94754 4.97890 4.98555 5.00549 5.11650 5.13851 5.14340 5.15755 5.17785 5.18488 5.18845 5.20045 5.20994 5.21393 5.25229 5.26600 5.27464 5.29112 5.34512 5.35368 5.36251 5.43686 5.44123 5.48772 5.51433 5.52586 5.55512 5.55783 5.57209 5.61368 5.68369 5.68461 5.74267 5.78490 5.79013 5.79095 5.80770 5.82549 5.83004 5.83161 5.83774 5.84261 5.84587 5.88500 5.91884 5.94782 5.95569 5.96992 6.29556 6.63391 6.93755 7.08256 7.14905 7.16789 7.17598 7.17945 7.19171 7.24369 7.26726 7.28512 7.29505 7.29630 7.32350 7.32587 7.33045 7.37117 7.40144 7.42697 7.46917 7.50096 7.51539 7.52032 7.54918 7.61172 7.66802 7.68690 7.70404 7.73478 7.76199 7.77321 7.79460 7.84181 7.93670 7.94182 7.96604 7.99804 8.00779 8.01238 8.07854 8.12894 8.13352 8.16156 8.17189 8.18414 8.26266 8.32035 8.42129 8.49176 8.52127 8.52400 8.56099 8.57968 9.97738 10.01280 10.08653 10.58907 10.67582 10.95516 11.21619 11.39853 14.45966 14.49837 14.68704 14.83186 15.10758 17.50733 17.95706 18.04025 23.77603 24.26104 24.35223 24.38543 24.40611 24.41094 24.52460 24.54643 25.16154 25.57237 25.96648 26.04346 26.23025 26.45426 26.62042 26.83897 27.73304 28.00502 28.56981 36.18037 50.45201 189.62022 216.00234 216.02930 216.10480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.533950 -0.332988 -0.370309 -0.420111 -0.670055 0.158940 -0.446860 -0.060322 -0.344145 -0.357875 -0.464680 -0.411452 0.355676 -0.357719 1.700545 -0.209988 0.204178 0.175887 0.164251 0.180794 0.153500 0.164186 0.180780 0.151090 0.162724 0.191809 0.148525 0.182474 0.145242 0.162239 0.194503 0.203110 -0.00000 5.6987 -1.8857 -0.2619 6.0083 -110.3581 -127.0401 -122.4944 1.7791 7.3382 3.3596 9.6061 -7.0759 -2.5302 1.7791 7.3382 3.3596 70.1358 1.1296 -1.8128 6.8237 -3.5150 6.8225 -14.9548 -0.6024 1.5271 -1.6709 -5566.5086 -1738.6158 -990.2332 -10.7526 14.3513 -9.8836 -11.4199 -4.6760 -12.0094 -1200.4846 -1092.9149 -446.5853 22.7358 22.8873 9.6330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-11-15T00:00:00.000 0 Single Point tri-allate CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2299.8042985 RMSD=2.593e-09 Dipole=2.0272907,0.9464585,-0.7629786 Quadrupole=6.6802384,-2.4759061,-4.2043323,-2.8521034,-5.6811147,2.058817 PG=C01 [X(C10H16Cl3N1O1S1)] 0 -2.663975974 0.833003735 -1.5428399837 0 -3.637113963 -1.7873119816 -0.0300790738 0 -2.2921170841 -0.9378308037 2.401730154 0 0.2334906265 1.9414505647 -0.1515445627 0 0.6414699294 -0.4018110355 1.0293729518 0 2.3509170437 0.2527175368 -0.3409331386 0 2.9352905029 1.2549098667 -1.2679500944 0 3.1524225529 -0.9796734723 -0.0725990347 0 3.1135725123 0.6752145487 -2.6731685023 0 4.2277180281 1.8503923948 -0.7037422746 0 2.4526738702 -2.2442771888 -0.5760072605 0 3.5972454273 -1.075087438 1.3884045364 0 1.1535755945 0.4006178246 0.2535670817 0 -1.3327565108 1.5791931802 0.741612373 0 -2.1864840951 0.5180826358 0.1166471544 0 -2.6351857207 -0.584730147 0.7311929063 0 2.2158699846 2.0693814226 -1.3479586814 0 4.0520340878 -0.8539511593 -0.6727705244 0 3.4683516239 1.461189099 -3.3445787417 0 3.848013848 -0.1338416601 -2.6882556395 0 2.1654421974 0.2936494578 -3.0590367934 0 4.5809525062 2.6401707013 -1.3715173314 0 5.0202845541 1.1024553526 -0.6230135041 0 4.0569259988 2.2852281423 0.2837848423 0 3.1425176758 -3.0892211854 -0.4990059036 0 1.5619971211 -2.4745856891 0.0090403588 0 2.1647483535 -2.1330667887 -1.6242278022 0 2.754360517 -1.2484792486 2.0578949681 0 4.1071875389 -0.1589806752 1.6960343918 0 4.2974112946 -1.9082393853 1.4951201041 0 -1.8669452286 2.5325541877 0.7229055207 0 -1.0983149548 1.3348601329 1.7731773738