Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization tolylfluanid CONF5 water EM64L-G16RevC.01 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 89 89 528 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C10H13Cl2FN2O2S2)] C1[X(C10H13Cl2FN2O2S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 334.15360319999985 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5562,-2.1392,-1.2858;3.7468,-1.6274,.5466;.0433,2.0099,-.4709;1.3676,-.1809,.9502;2.8729,-.0054,-1.1965;-.524,2.0131,-1.8026;1.3916,2.4881,-.2595;.0666,.3858,.0593;-.9688,2.8445,.5067;-1.161,-.3514,.0301;-1.8272,-.6417,1.2131;-1.6858,-.7823,-1.1818;-3.5602,-1.7921,-.0241;-.6131,2.8665,1.922;-2.4091,2.7792,.2608;-3.0111,-1.3619,1.1815;-2.8798,-1.4851,-1.2012;-4.8279,-2.5898,-.0582;2.3959,-.9187,-.3389;-1.4304,-.3073,2.1639;-1.166,-.5824,-2.1079;-1.1557,3.6877,2.3859;.4475,3.0572,2.0616;-.8891,1.9434,2.437;-2.8757,1.9117,.7288;-2.6289,2.7752,-.8016;-2.8514,3.6786,.6856;-3.5174,-1.585,2.1126;-3.2826,-1.8106,-2.1528;-5.3675,-2.5262,.8857;-5.4925,-2.2505,-.8528;-4.618,-3.6447,-.2459; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4815996/Gau-15253.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4815996/" chk=/home/apulgar/almacen/pesticidas/M/tolylfluanid/gaussian/water/CONF5/opt-b3 #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 tolylfluanid CONF5 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 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 R32 1 2 3 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 6 7 8 9 8 19 19 10 14 15 11 12 16 20 17 21 16 17 18 22 23 24 25 26 27 28 29 30 31 32 1.7583 1.7638 1.4475 1.4462 1.7087 1.636 1.6756 1.8065 1.3406 1.4322 1.4595 1.4626 1.3884 1.3891 1.3861 1.0832 1.3857 1.0807 1.3928 1.3938 1.4982 1.0881 1.0866 1.0925 1.0905 1.085 1.0886 1.0832 1.0833 1.0891 1.09 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 8 3 3 4 3 3 14 8 8 11 10 10 16 10 10 17 16 16 17 9 9 9 22 22 23 9 9 9 25 25 26 11 11 13 12 12 13 13 13 13 30 30 31 1 1 1 2 2 4 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 19 4 10 10 14 15 15 11 12 12 16 20 20 17 21 21 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 30 31 32 31 32 32 2 4 5 4 5 5 119.9408 107.0298 107.8309 104.8476 108.7092 107.9369 101.5773 119.8035 118.1153 120.1527 115.8707 119.0769 113.8084 120.1017 120.0828 119.8151 119.9376 120.5026 119.5596 119.6758 120.5659 119.7556 118.0659 121.1803 120.7385 107.6545 111.4122 112.506 107.4328 108.1009 109.5336 112.6252 111.3593 107.3113 109.3088 108.4207 107.6331 121.1285 119.1213 119.7487 121.3666 119.0212 119.6082 111.6204 111.5159 110.8266 108.1576 107.4951 107.0164 110.9313 113.3262 107.3518 103.9935 108.8109 112.382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 9 9 6 6 7 7 8 8 19 19 8 8 8 3 3 4 4 3 3 3 15 15 15 3 3 3 14 14 14 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 8 8 19 19 19 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 10 4 10 4 10 14 15 14 15 14 15 3 10 1 2 5 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 16 20 16 20 17 21 17 21 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 30 31 32 30 31 32 141.423 -54.3489 13.0174 177.2455 -102.7433 61.4848 175.5973 34.0613 -52.914 165.5501 60.2892 -81.2468 -95.0505 101.0457 -56.0857 -176.6434 65.8399 -106.7717 73.4644 57.3994 -122.3645 162.1067 44.5576 -78.8942 -54.3485 -171.8976 64.6506 84.9015 -38.3036 -155.8577 -57.3828 179.4121 61.858 -179.6339 0.5162 0.1307 -179.7192 -179.4558 1.1399 0.7796 -178.6246 -0.7363 179.7116 179.115 -0.437 -1.1157 179.6137 178.2935 -0.9772 0.4125 179.9618 178.9972 -1.4535 0.5177 179.7841 -178.0736 1.1928 16.2354 137.3381 -103.5497 -165.2176 -44.1149 74.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 547 A 528 A 850 547 2278.7425943453 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= 528 RedAO= T EigKep= 1.22D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 3.85D-07 NBFU= 527 Berny optimization. local minimum Step number 47 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00114 0.00256 0.00328 0.00678 0.01126 0.01302 0.01496 0.01577 0.01964 0.02065 0.02168 0.02225 0.02243 0.02275 0.02319 0.02412 0.03162 0.03960 0.06736 0.07080 0.07177 0.07328 0.07727 0.07879 0.11399 0.11713 0.14965 0.15221 0.15502 0.15817 0.15859 0.15949 0.15993 0.16005 0.16035 0.16049 0.16095 0.16123 0.16250 0.16301 0.17091 0.18846 0.19804 0.21116 0.21373 0.22000 0.22981 0.23281 0.23489 0.24174 0.24586 0.24936 0.25311 0.25641 0.27191 0.27750 0.29318 0.31350 0.32820 0.33023 0.34437 0.34652 0.34809 0.34854 0.34962 0.35012 0.35115 0.35307 0.35508 0.35575 0.35608 0.35632 0.35718 0.36511 0.37351 0.38408 0.39998 0.41002 0.43068 0.43252 0.44891 0.46380 0.47646 0.48052 0.49755 0.55629 0.75796 0.84998 0.97193 -2.23715676e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.39245 3.39446 2.76188 2.75795 3.28894 3.13263 3.19212 3.48991 2.56394 2.73471 2.78947 2.79578 2.63652 2.63212 2.62655 2.04739 2.63213 2.04314 2.64914 2.64420 2.84628 2.05949 2.05618 2.06632 2.06344 2.05347 2.06077 2.04984 2.04962 2.06495 2.06343 2.07026 2.08280 1.87724 1.88161 1.84070 1.89163 1.88145 1.77113 2.11178 2.04579 2.11778 2.00386 2.06262 1.98491 2.08803 2.09577 2.09930 2.08832 2.09374 2.10110 2.08540 2.09287 2.10483 2.06363 2.10564 2.11369 1.86972 1.92680 1.94814 1.89330 1.90389 1.92041 1.95136 1.92539 1.86185 1.92059 1.90754 1.89539 2.11346 2.08289 2.08672 2.11597 2.08059 2.08658 1.94125 1.94413 1.92791 1.89646 1.87290 1.87861 1.93950 1.98793 1.86083 1.84234 1.89449 1.93809 2.24759 -1.02654 0.00714 3.01620 -2.01088 0.99818 3.06040 0.64063 -0.94572 2.91770 1.03855 -1.38122 -1.58496 1.69466 -1.02450 3.12624 1.07644 -1.93479 1.19292 1.07379 -2.08169 2.83184 0.77353 -1.36826 -0.99934 -3.05764 1.08374 1.46130 -0.68197 -2.73745 -0.96593 -3.10920 1.11851 3.12700 -0.00793 -0.00068 -3.13561 -3.10778 0.01981 0.01984 -3.13576 -0.01577 -3.14147 3.11913 -0.00657 -0.02314 3.12827 3.13256 0.00078 0.01257 3.13824 3.13175 -0.02576 0.00703 3.13877 -3.11205 0.01969 0.64791 2.76642 -1.42992 -2.51674 -0.39822 1.68862 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -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 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0.00008 0.00007 -0.00007 -0.00007 -0.00005 0.00003 0.00003 0.00005 0.00015 0.00016 0.00016 0.00006 0.00007 0.00007 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00023 0.00023 0.00023 0.00023 0.00024 0.00024 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 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0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00034 -0.00026 -0.00033 -0.00025 -0.00036 -0.00027 0.00019 0.00007 0.00018 0.00005 0.00019 0.00006 0.00011 0.00002 0.00007 0.00005 0.00003 0.00001 -0.00004 0.00009 0.00004 0.00016 0.00018 0.00017 0.00027 0.00029 0.00028 0.00010 0.00009 0.00012 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00005 0.00005 -0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00001 0.00003 0.00004 0.00023 0.00023 0.00023 0.00020 0.00020 0.00020 3.39245 3.39444 2.76188 2.75795 3.28893 3.13263 3.19212 3.48990 2.56397 2.73471 2.78946 2.79575 2.63653 2.63212 2.62655 2.04740 2.63213 2.04315 2.64915 2.64420 2.84627 2.05950 2.05618 2.06633 2.06344 2.05347 2.06077 2.04984 2.04962 2.06495 2.06343 2.07026 2.08279 1.87726 1.88160 1.84070 1.89165 1.88144 1.77112 2.11179 2.04578 2.11778 2.00389 2.06263 1.98495 2.08803 2.09577 2.09930 2.08832 2.09374 2.10110 2.08539 2.09288 2.10483 2.06363 2.10563 2.11370 1.86972 1.92679 1.94814 1.89330 1.90390 1.92041 1.95138 1.92536 1.86185 1.92060 1.90755 1.89539 2.11346 2.08290 2.08672 2.11597 2.08058 2.08659 1.94126 1.94413 1.92790 1.89646 1.87290 1.87861 1.93951 1.98793 1.86080 1.84236 1.89449 1.93809 2.24724 -1.02680 0.00681 3.01595 -2.01124 0.99790 3.06059 0.64069 -0.94554 2.91775 1.03873 -1.38116 -1.58485 1.69468 -1.02443 3.12628 1.07648 -1.93479 1.19287 1.07388 -2.08165 2.83200 0.77371 -1.36810 -0.99907 -3.05736 1.08402 1.46140 -0.68188 -2.73733 -0.96595 -3.10923 1.11850 3.12695 -0.00795 -0.00068 -3.13558 -3.10773 0.01985 0.01983 -3.13576 -0.01577 -3.14147 3.11910 -0.00659 -0.02314 3.12826 3.13256 0.00077 0.01257 3.13823 3.13173 -0.02580 0.00703 3.13878 -3.11202 0.01974 0.64813 2.76666 -1.42969 -2.51654 -0.39802 1.68882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001242 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.195563e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 6 7 8 9 8 19 19 10 14 15 11 12 16 20 17 21 16 17 18 22 23 24 25 26 27 28 29 30 31 32 1.7952 1.7963 1.4615 1.4594 1.7404 1.6577 1.6892 1.8468 1.3568 1.4471 1.4761 1.4795 1.3952 1.3929 1.3899 1.0834 1.3929 1.0812 1.4019 1.3993 1.5062 1.0898 1.0881 1.0935 1.0919 1.0866 1.0905 1.0847 1.0846 1.0927 1.0919 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 8 3 3 4 3 3 14 8 8 11 10 10 16 10 10 17 16 16 17 9 9 9 22 22 23 9 9 9 25 25 26 11 11 13 12 12 13 13 13 13 30 30 31 1 1 1 2 2 4 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 19 4 10 10 14 15 15 11 12 12 16 20 20 17 21 21 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 30 31 32 31 32 32 2 4 5 4 5 5 119.3359 107.5582 107.8084 105.4643 108.3824 107.7992 101.478 120.9959 117.2149 121.3397 114.8127 118.1794 113.7272 119.6355 120.0789 120.2809 119.6521 119.9625 120.3843 119.4844 119.9126 120.5981 118.2371 120.6444 121.1057 107.1273 110.3973 111.62 108.4782 109.085 110.0312 111.8046 110.3168 106.6761 110.0417 109.2942 108.5979 121.0925 119.3411 119.5602 121.2363 119.209 119.5523 111.2256 111.3904 110.4609 108.659 107.3092 107.6363 111.1252 113.9002 106.6176 105.5585 108.5461 111.0446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 9 9 6 6 7 7 8 8 19 19 8 8 8 3 3 4 4 3 3 3 15 15 15 3 3 3 14 14 14 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 8 8 19 19 19 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 4 10 4 10 4 10 14 15 14 15 14 15 3 10 1 2 5 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 16 20 16 20 17 21 17 21 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 30 31 32 30 31 128.7772 -58.8163 0.4093 172.8158 -115.2152 57.1913 175.3478 36.7053 -54.1858 167.1718 59.5043 -79.1382 -90.8115 97.0969 -58.6996 179.1201 61.6757 -110.8554 68.3491 61.5234 -119.2721 162.2525 44.3202 -78.3958 -57.2578 -175.1901 62.0939 83.7266 -39.0742 -156.8442 -55.3435 -178.1443 64.0857 179.1637 -0.4544 -0.0391 -179.6572 -178.0627 1.135 1.1366 -179.6657 -0.9033 -179.9929 178.7132 -0.3764 -1.3256 179.2368 179.4823 0.0447 0.72 179.8077 179.4363 -1.476 0.4027 179.8384 -178.3074 1.1283 37.1223 158.5044 -81.9284 -144.1985 -22.8165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434175395 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5562,-2.1392,-1.2858;3.7468,-1.6274,.5466;.0433,2.0099,-.4709;1.3676,-.1809,.9502;2.8728,-.0054,-1.1965;-.5239,2.0131,-1.8026;1.3916,2.4881,-.2595;.0666,.3858,.0593;-.9688,2.8445,.5067;-1.161,-.3514,.0301;-1.8272,-.6417,1.2131;-1.6857,-.7823,-1.1818;-3.5602,-1.7921,-.0241;-.6131,2.8665,1.922;-2.4091,2.7792,.2608;-3.0111,-1.3619,1.1815;-2.8798,-1.4851,-1.2012;-4.8279,-2.5898,-.0582;2.3959,-.9187,-.3389;-1.4304,-.3073,2.1639;-1.166,-.5824,-2.1079;-1.1557,3.6877,2.3859;.4475,3.0572,2.0616;-.8892,1.9434,2.437;-2.8757,1.9117,.7288;-2.6289,2.7752,-.8016;-2.8514,3.6786,.6856;-3.5174,-1.585,2.1126;-3.2826,-1.8106,-2.1527;-5.3675,-2.5262,.8857;-5.4925,-2.2505,-.8528;-4.618,-3.6447,-.2459; 0.000000 2.901478 0.000000 4.490922 5.289712 0.000000 2.978334 2.813452 2.927972 0.000000 2.508946 2.536380 3.548868 2.627734 0.000000 4.672836 6.083646 1.447527 3.996195 3.997449 0.000000 4.742657 4.809769 1.446175 2.930467 3.047891 2.505272 0.000000 3.225475 4.223019 1.708667 1.675564 3.099214 2.542363 2.505467 0.000000 5.867407 6.498947 1.636004 3.848232 5.077528 2.494423 2.507142 2.705151 0.000000 3.508660 5.097141 2.697638 2.696221 4.230373 3.058677 3.829216 1.432218 3.237032 0.000000 4.464839 5.699609 3.655894 3.238630 5.319964 4.223828 4.724981 2.444073 3.659183 1.388396 0.000000 3.515988 5.763150 3.360292 3.772303 4.624356 3.090209 4.584406 2.444457 4.064351 1.389113 2.403149 0.000000 5.281050 7.331051 5.257388 5.275285 6.778698 5.182796 6.549542 4.231261 5.338127 2.799044 2.420154 2.423508 0.000000 6.328778 6.410557 2.624975 3.762232 5.488625 3.822213 2.986830 3.175833 1.459522 3.772914 3.779443 4.908982 5.845991 0.000000 6.504367 7.575942 2.672366 4.847828 6.146314 2.898063 3.847253 3.449420 1.462621 3.378185 3.598310 3.910091 4.722629 2.448051 0.000000 5.248964 6.792796 4.840293 4.541074 6.489647 5.145961 6.023532 3.712895 4.724429 2.401990 1.386054 2.770790 1.392831 4.917127 4.284693 0.000000 4.484727 6.854664 4.614445 4.936616 5.939897 4.260168 5.909201 3.710822 5.031371 2.399081 2.765500 1.385650 1.393832 5.816287 4.532504 2.389461 0.000000 6.516702 8.649743 6.712397 6.723452 8.202267 6.538618 8.031735 5.729228 6.689060 4.297039 3.796746 3.795095 1.498211 7.173351 5.897296 2.519003 2.514379 0.000000 1.758293 1.763828 3.758878 1.806495 1.340604 4.389014 3.552658 2.699237 5.118427 3.620694 4.507820 4.170039 6.028018 5.337940 6.092843 5.634131 5.375646 7.419952 0.000000 4.916945 5.582270 3.805661 3.052567 5.468246 4.683878 4.653072 2.674064 3.590718 2.151186 1.083181 3.388829 3.395250 3.286251 3.755762 2.139099 3.848588 4.657279 4.612864 0.000000 3.241863 5.680982 3.295768 3.991534 4.180362 2.691020 4.402936 2.674543 4.314919 2.150422 3.386701 1.080685 3.396771 5.332980 4.296101 3.851240 2.138757 4.652015 3.991201 4.288779 0.000000 7.401945 7.461040 3.523313 4.836767 6.534678 4.554940 3.863444 4.220182 2.068188 4.675948 4.535390 5.743711 6.451190 1.088089 2.629156 5.512815 6.526697 7.672346 6.423176 4.010522 6.199016 0.000000 6.279864 5.926632 2.770101 3.544960 5.086911 4.118988 2.569537 3.360174 2.114002 4.281708 4.424495 5.460038 6.627791 1.086645 3.388311 5.680211 6.507641 8.013238 5.036447 3.854448 5.764912 1.753049 0.000000 6.042084 6.149455 3.054389 3.437473 5.581465 4.255852 3.573452 2.998847 2.131740 3.336673 3.010097 4.599943 5.210137 1.092454 2.782884 4.123586 5.380876 6.503038 5.166101 2.330925 5.206916 1.765226 1.779914 0.000000 6.333270 7.511016 3.157401 4.736432 6.358283 3.456739 4.418026 3.381395 2.134388 2.924104 2.802433 3.510570 3.841096 2.730321 1.090493 3.307544 3.906865 4.969307 6.077911 3.011990 4.146144 2.976291 3.759278 2.620132 0.000000 6.473067 7.864435 2.799192 5.270625 6.177092 2.452258 4.067043 3.703540 2.114784 3.552797 4.046815 3.699983 4.725720 3.389689 1.084952 4.603723 4.286373 5.845625 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8.23850 9.72779 9.79411 17.35444 17.38111 17.42400 17.45608 17.48767 17.58866 23.38815 23.65168 23.94713 23.95813 23.96318 23.98112 24.00660 24.08643 24.12558 24.21200 25.89251 25.91340 25.94947 26.12748 26.41207 26.66938 35.46406 35.50912 49.88400 49.91592 66.75454 189.26713 189.36260 215.72349 215.79513 1-A. -8.0384 -1.8576 5.7919 10.0803 -129.2469 -137.2124 -138.1877 -4.9641 -0.9945 13.9008 5.6354 -2.3301 -3.3054 -4.9641 -0.9945 13.9008 -29.1242 12.2072 14.1908 -45.0035 -23.0007 14.4149 -0.2475 -5.0566 21.6936 -7.6304 -4498.6146 -2932.3908 -959.9397 19.5057 16.6057 -104.0733 105.9657 -27.8150 48.5938 -1170.3997 -898.3573 -638.9504 -7.1607 -7.0768 1.5057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5107,-2.2086,-1.4058;3.9302,-1.6777,.2183;.1256,2.0192,-.3749;1.5012,-.2723,.9544;2.7761,-.0055,-1.3596;-.3065,2.0037,-1.771;1.4399,2.5575,-.0391;.1407,.3725,.1884;-1.0159,2.8436,.5;-1.106,-.3597,.1264;-1.7652,-.7009,1.3077;-1.6513,-.7062,-1.1076;-3.5494,-1.7312,.0176;-.786,2.8603,1.958;-2.4373,2.68,.1234;-2.9714,-1.3889,1.248;-2.8721,-1.3754,-1.1539;-4.8507,-2.4879,-.0353;2.4299,-.977,-.4779;-1.3391,-.4239,2.2645;-1.1327,-.4436,-2.0192;-1.3903,3.6688,2.369;.2601,3.0672,2.1746;-1.0856,1.9176,2.424;-2.8755,1.7861,.5718;-2.5392,2.6424,-.9578;-2.9621,3.5622,.4917;-3.4797,-1.6516,2.1695;-3.2987,-1.632,-2.1175;-5.5278,-2.1665,.7598;-5.3511,-2.3529,-.9963;-4.6754,-3.5609,.0998; 0.000000 2.962051 0.000000 4.566810 5.337973 0.000000 3.052829 2.901161 2.985042 0.000000 2.541014 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4.607194 3.553564 3.666233 4.222360 3.751667 1.785040 0.000000 7.543729 8.662231 3.558833 5.902420 7.005888 3.821047 4.546330 4.460198 2.074605 4.354263 4.502489 4.742880 5.346935 2.716301 1.090514 5.008508 5.205317 6.359886 7.114621 4.654671 5.069197 2.450793 3.668743 3.155901 1.780007 1.768015 0.000000 6.164194 7.662490 5.739900 5.309217 7.368758 6.241575 6.840809 4.596648 5.391043 3.387936 2.141505 3.869871 2.154590 5.259040 4.902678 1.084730 3.389849 2.727718 6.510551 2.469467 4.951028 5.719426 6.020958 4.305216 3.838636 5.394768 5.501469 0.000000 4.895792 7.597010 5.300372 5.858671 6.334236 4.721374 6.657775 4.600565 5.665087 3.385541 3.866617 2.142639 2.152059 6.565415 4.935330 3.390113 1.084614 2.734406 5.994485 4.949949 2.472540 7.202069 7.291735 6.174357 4.369807 4.493622 5.822436 4.290946 0.000000 7.364255 9.486088 7.125193 7.282348 8.838338 7.145403 8.455977 6.237436 6.747215 4.818574 4.075002 4.543844 2.157399 7.013499 5.783181 2.716306 3.367689 1.092726 8.140775 4.779786 5.477943 7.332090 7.930464 6.259561 4.763717 5.916748 6.282686 2.539197 3.678818 0.000000 6.875545 9.384779 7.035329 7.422143 8.467213 6.710276 8.434831 6.244372 6.930788 4.822324 4.571277 4.051231 2.158831 7.532984 5.922371 3.410174 2.669508 1.091922 7.918735 5.518206 4.742021 7.954530 8.421230 6.937564 5.071390 5.732520 6.550519 3.743917 2.447326 1.774773 0.000000 6.508750 8.810066 7.376510 7.049519 8.384248 7.317908 8.651684 6.218955 7.387101 4.794768 4.255382 4.330374 2.149979 7.733871 6.630187 2.989942 3.098495 1.095533 7.582630 5.065392 5.172875 8.258971 8.520292 6.949997 5.661539 6.645576 7.336709 3.059312 3.245400 1.762554 1.765600 0.000000 C10H13Cl2FN2O2S2 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8614,-2.1978,-.8628;4.071,-1.1741,.8235;-.0118,1.9585,-.5948;1.4629,.05,1.1641;2.8975,.1131,-1.0695;-.3203,1.6919,-1.9983;1.2105,2.6803,-.2559;.116,.4235,.2155;-1.2984,2.7723,.0613;-1.0436,-.4416,.181;-1.7643,-.6764,1.3524;-1.4459,-1.0224,-1.0194;-3.3236,-2.0729,.1163;-1.1958,3.0271,1.5117;-2.6599,2.4012,-.383;-2.8882,-1.4932,1.3162;-2.5872,-1.8203,-1.0463;-4.5356,-2.9667,.0909;2.5741,-.7509,-.0746;-1.45,-.2175,2.2822;-.8798,-.8408,-1.9225;-1.9087,3.8161,1.7502;-.197,3.3764,1.7656;-1.4405,2.1356,2.0957;-3.0453,1.54,.1666;-2.6655,2.195,-1.4499;-3.2976,3.2651,-.1924;-3.4449,-1.6722,2.2299;-2.9034,-2.2602,-1.986;-5.306,-2.6083,.7781;-4.9635,-3.0291,-.9117;-4.2687,-3.9828,.4017; 0.3482644 0.2255607 0.1658269 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= 542 542 542 542 542 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= 528 RedAO= T EigKep= 1.27D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 4.47D-07 NBFU= 527 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= 540 540 540 540 540 MxSgAt= 32 MxSgA2= 32. 1 -3.16253685e+00 -7.30830679e-01 2.27870683e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 16 16 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008132191 -0.011244683 -0.011250868 0.014732978 -0.006146165 0.007673624 -0.002274118 -0.000948445 0.002701600 0.001258315 0.002000763 0.016869354 0.004792870 0.010539503 -0.009808582 -0.006014636 0.000235176 -0.014536769 0.013050555 0.007360068 0.001238686 0.001158879 -0.001912386 -0.001380149 -0.001500754 0.007207003 0.000287745 -0.005296567 -0.002342808 -0.000639151 0.000670928 0.001468347 0.005413760 0.002011990 -0.000459919 -0.004980522 -0.002046670 -0.001225761 -0.000098546 0.002603909 0.001068045 0.009246264 -0.009704044 0.000336859 -0.001854940 -0.001162331 -0.000625084 0.004603851 -0.001412038 -0.000805875 -0.004579707 -0.003465964 -0.001329027 0.000292752 -0.001547895 -0.002163116 0.003204690 0.000963085 0.000557347 -0.000234513 0.001230616 0.001637599 0.000208805 -0.001193620 0.001375814 0.000055522 0.001709414 -0.000276437 -0.001384999 -0.000739687 -0.001936460 -0.000626161 0.000765381 -0.001952882 0.000950777 0.001392259 -0.000434017 -0.001772371 0.000021664 0.001765461 0.000994844 -0.000668590 -0.000240308 0.000769951 -0.000559222 -0.000545062 -0.000863886 -0.000656129 0.000292959 0.001894521 -0.000867752 0.000906722 -0.001879690 0.000879366 -0.002163232 -0.000515890 0.016869354 0.004700931 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2465.72287380602 -2465.72288569981 -0.000011893788 -2465.72288580136 -0.000000101553 -2465.72288582556 -0.000000024203 -2465.72288583041 -0.000000004849 -2465.72288583077 -0.000000000355 -2465.72288583091 -0.000000000145 -2465.72288583074 0.000000000172 -2465.72288583070 0.000000000042 -2465.72288583 9 2.459524082175e+03 -1.034677152810e+04 3.163956158444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324012108 LenY= 11323712352 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) PT109888.300S 2023-02-28T05:36:35.000 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 S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.242108 0.273677 0.625214 0.205212 0.130356 -0.207901 -0.245115 0.061628 -0.147255 -0.813802 0.269257 0.181385 0.728863 -0.462864 -0.458426 -0.930317 -0.548053 -0.502450 -0.754053 0.174664 0.182071 0.186784 0.199957 0.193279 0.198057 0.198396 0.185611 0.160528 0.162981 0.158940 0.165529 0.185740 -0.00000 -101.58897 -101.58167 -89.10349 -88.92164 -24.73532 -19.14656 -19.14585 -14.39199 -14.37013 -10.41193 -10.22721 -10.20305 -10.20165 -10.19174 -10.18511 -10.18389 -10.17853 -10.17803 -10.16143 -9.50354 -9.49658 -8.16296 -8.00466 -7.26862 -7.26174 -7.25807 -7.25776 -7.25092 -7.25082 -6.12573 -6.12534 -6.12464 -5.97006 -5.96529 -5.95658 -1.28206 -1.15715 -1.04161 -0.97716 -0.95415 -0.92316 -0.86753 -0.85919 -0.79423 -0.76681 -0.75827 -0.72750 -0.71999 -0.68733 -0.66512 -0.62629 -0.61989 -0.58757 -0.56092 -0.55472 -0.54435 -0.54233 -0.53194 -0.50280 -0.49154 -0.48331 -0.46968 -0.46411 -0.45762 -0.44155 -0.43204 -0.42908 -0.42315 -0.42014 -0.41391 -0.40720 -0.39257 -0.39057 -0.38853 -0.37237 -0.37095 -0.36677 -0.36124 -0.35722 -0.35213 -0.34836 -0.34707 -0.33742 -0.33366 -0.30632 -0.29206 -0.26946 -0.26608 -0.24796 -0.05291 -0.04579 -0.03182 -0.02263 -0.00685 0.00305 0.00392 0.01199 0.01977 0.02294 0.03019 0.03500 0.04055 0.04209 0.04741 0.05320 0.05618 0.05773 0.05964 0.06674 0.06756 0.07044 0.07245 0.07623 0.07858 0.07980 0.08471 0.08895 0.09112 0.09323 0.10108 0.10345 0.10649 0.10864 0.11292 0.11901 0.12267 0.12409 0.12744 0.13093 0.13359 0.13758 0.14099 0.14578 0.14895 0.14941 0.15527 0.16031 0.16607 0.16804 0.17273 0.17652 0.17867 0.18370 0.19135 0.19257 0.19692 0.19832 0.20050 0.20186 0.20632 0.21176 0.21566 0.21880 0.22435 0.22547 0.22924 0.23001 0.23250 0.23849 0.23992 0.24306 0.24826 0.25094 0.25502 0.26230 0.26681 0.26978 0.27280 0.27388 0.27915 0.28016 0.28388 0.28514 0.29046 0.29423 0.29860 0.30383 0.31137 0.31240 0.32223 0.32306 0.32732 0.33593 0.34011 0.34133 0.34982 0.35167 0.35605 0.36326 0.36414 0.37363 0.37788 0.38178 0.39070 0.39502 0.40202 0.41505 0.42230 0.43048 0.43743 0.44789 0.44894 0.45826 0.46141 0.46435 0.47361 0.47713 0.48015 0.49726 0.49857 0.50499 0.51006 0.52063 0.53683 0.54294 0.54575 0.55573 0.56028 0.56676 0.57179 0.57513 0.57700 0.58769 0.59683 0.60083 0.60673 0.61494 0.62456 0.63766 0.63984 0.64571 0.65601 0.66206 0.66328 0.67238 0.67707 0.69098 0.69545 0.70533 0.70733 0.71675 0.71965 0.72932 0.73872 0.73974 0.74320 0.74478 0.75773 0.77158 0.77352 0.78225 0.78603 0.80208 0.80475 0.81807 0.83204 0.83891 0.84453 0.84766 0.85292 0.86730 0.87144 0.87568 0.89420 0.89454 0.89950 0.91010 0.91423 0.91733 0.92910 0.93711 0.94560 0.95492 0.96409 0.97925 0.98335 0.99887 1.00235 1.00884 1.01936 1.03377 1.03997 1.04086 1.05043 1.05690 1.06549 1.08262 1.09120 1.10039 1.10837 1.12133 1.12982 1.13508 1.14007 1.16143 1.17246 1.18235 1.19132 1.20287 1.21011 1.21928 1.23405 1.24655 1.28003 1.30346 1.32469 1.33270 1.34666 1.36300 1.37199 1.37367 1.38440 1.40003 1.41357 1.43517 1.45791 1.46528 1.48336 1.48817 1.50466 1.52067 1.52700 1.53217 1.53571 1.53983 1.54688 1.55998 1.56276 1.57185 1.57492 1.58050 1.59779 1.60407 1.61681 1.62357 1.62804 1.65046 1.66967 1.67241 1.68851 1.70166 1.70909 1.71823 1.72999 1.73781 1.74599 1.76377 1.77203 1.78934 1.79503 1.80430 1.81212 1.82145 1.82734 1.84697 1.85257 1.85650 1.87838 1.90487 1.91816 1.93127 1.94179 1.95083 1.95886 1.98115 1.98835 2.00511 2.01135 2.02977 2.04633 2.05807 2.06915 2.08062 2.09203 2.09999 2.11563 2.12796 2.14140 2.15476 2.18380 2.20597 2.21690 2.24182 2.26201 2.26357 2.26797 2.29685 2.31879 2.33743 2.35553 2.36755 2.40975 2.43094 2.43331 2.44463 2.44754 2.45599 2.46049 2.47727 2.49866 2.52380 2.53343 2.54172 2.55333 2.56388 2.57155 2.58269 2.59052 2.59366 2.60881 2.62124 2.63726 2.64140 2.65646 2.66995 2.71403 2.72392 2.73518 2.74467 2.75149 2.76745 2.78133 2.78371 2.79954 2.81594 2.82384 2.83558 2.84807 2.85754 2.86858 2.87780 2.88837 2.89556 2.89936 2.91266 2.93542 2.94661 2.95339 2.96057 2.97145 2.97832 2.99158 3.02270 3.03712 3.04361 3.10837 3.11454 3.14578 3.19260 3.22040 3.36911 3.39129 3.45873 3.46850 3.51599 3.52363 3.60052 3.60268 3.63322 3.66881 3.74895 3.75878 3.78525 3.78807 3.79452 3.81228 3.82498 3.83935 3.87522 3.94122 3.95758 3.99115 4.03034 4.05757 4.11325 4.15592 4.17927 4.33277 4.44176 4.67353 4.67782 4.78208 4.85088 5.04750 5.07890 5.09024 5.10876 5.15216 5.32136 6.35409 6.39493 6.54381 8.04447 8.20573 9.71895 9.77637 17.33704 17.37741 17.41236 17.44792 17.47214 17.55771 23.36570 23.65403 23.93461 23.94449 23.95074 23.96740 23.99220 24.06427 24.10483 24.18831 25.87845 25.89236 25.93449 26.10288 26.39912 26.63223 35.44709 35.49846 49.87590 49.91117 66.75261 189.24086 189.32562 215.71289 215.77471 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 S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.236666 0.324988 0.562575 0.267242 0.120996 -0.208603 -0.267153 0.135143 -0.128777 -0.613314 0.110388 -0.013121 0.667026 -0.428696 -0.464109 -0.688581 -0.627255 -0.525924 -0.836641 0.178418 0.189588 0.188529 0.197818 0.193264 0.198069 0.202003 0.188482 0.164400 0.163409 0.163735 0.161647 0.187789 -0.00000 -3.46737824e+00 -9.28647106e-01 2.13970599e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8132 -2.3604 5.4386 10.6218 -126.9351 -140.1704 -138.1955 -5.9156 -0.9660 12.1287 8.1652 -5.0700 -3.0952 -5.9156 -0.9660 12.1287 -32.1133 1.5147 13.5190 -51.0315 -17.6654 13.7967 -3.8741 -4.8275 18.3426 -7.1274 -4621.0065 -2977.2331 -948.5391 8.6033 10.7438 -103.1377 90.9559 -23.9929 47.6006 -1185.5730 -920.6412 -637.6513 -10.6329 -16.3524 1.0574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2465.7228858 6.949E-9 2.9E-6 4.9984862,-5.5550837,0.5565975,-4.6318763,-0.9611183,8.8823564 C01 [X(C10H13Cl2F1N2O2S2)] -3.3916183 -0.9050936 2.2674147 -0.000001915 0.000001078 -0.000000601 -0.000003040 0.000000305 -0.000000479 -0.000000898 0.000002284 0.000002657 0.000002543 -0.000002851 0.000001836 0.000000966 0.000002990 -0.000008476 -0.000001152 0.000000360 -0.000002841 0.000003349 -0.000001063 -0.000000659 0.000001303 -0.000005778 -0.000008709 -0.000009884 -0.000003447 -0.000003973 -0.000000966 -0.000000406 0.000004790 0.000000364 0.000000525 -0.000000365 0.000001378 0.000000787 -0.000000383 -0.000002192 0.000001022 0.000002084 0.000002662 0.000003739 -0.000002640 0.000006951 -0.000003177 0.000004840 -0.000000314 0.000000352 0.000000857 -0.000001208 -0.000001498 0.000001252 0.000000279 0.000001048 0.000001595 -0.000000815 -0.000007016 0.000011745 -0.000000143 0.000001575 0.000001355 -0.000000143 -0.000001808 -0.000000199 0.000000389 0.000001935 -0.000001141 -0.000000365 0.000002297 -0.000001583 0.000000996 -0.000001121 -0.000001398 0.000000480 0.000001418 -0.000001101 0.000003545 0.000001268 -0.000003362 0.000001578 0.000000986 -0.000001349 -0.000000496 0.000001526 0.000001009 -0.000000572 0.000000329 0.000000713 -0.000001143 0.000001211 0.000001426 -0.000001091 0.000000446 0.000001064 -0.000000447 0.000000684 0.000002036 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5107,-2.2086,-1.4058;3.9302,-1.6777,.2183;.1256,2.0192,-.3749;1.5012,-.2723,.9544;2.7761,-.0055,-1.3596;-.3065,2.0037,-1.771;1.4399,2.5575,-.0391;.1407,.3725,.1884;-1.0159,2.8436,.5;-1.106,-.3597,.1264;-1.7652,-.7009,1.3077;-1.6513,-.7062,-1.1076;-3.5494,-1.7312,.0176;-.786,2.8603,1.958;-2.4373,2.68,.1234;-2.9714,-1.3889,1.248;-2.8721,-1.3754,-1.1539;-4.8507,-2.4879,-.0353;2.4299,-.977,-.4779;-1.3391,-.4239,2.2645;-1.1327,-.4436,-2.0192;-1.3903,3.6688,2.369;.2601,3.0672,2.1746;-1.0856,1.9176,2.424;-2.8755,1.7861,.5718;-2.5392,2.6424,-.9578;-2.9621,3.5622,.4917;-3.4797,-1.6516,2.1695;-3.2987,-1.632,-2.1175;-5.5278,-2.1665,.7598;-5.3511,-2.3529,-.9963;-4.6754,-3.5609,.0998; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization tolylfluanid CONF5 water EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5107,-2.2086,-1.4058;3.9302,-1.6777,.2183;.1256,2.0192,-.3749;1.5012,-.2723,.9544;2.7761,-.0055,-1.3596;-.3065,2.0037,-1.771;1.4399,2.5575,-.0391;.1407,.3725,.1884;-1.0159,2.8436,.5;-1.106,-.3597,.1264;-1.7652,-.7009,1.3077;-1.6513,-.7062,-1.1076;-3.5494,-1.7312,.0176;-.786,2.8603,1.958;-2.4373,2.68,.1234;-2.9714,-1.3889,1.248;-2.8721,-1.3754,-1.1539;-4.8507,-2.4879,-.0353;2.4299,-.977,-.4779;-1.3391,-.4239,2.2645;-1.1327,-.4436,-2.0192;-1.3903,3.6688,2.369;.2601,3.0672,2.1746;-1.0856,1.9176,2.424;-2.8755,1.7861,.5718;-2.5392,2.6424,-.9578;-2.9621,3.5622,.4917;-3.4797,-1.6516,2.1695;-3.2987,-1.632,-2.1175;-5.5278,-2.1665,.7598;-5.3511,-2.3529,-.9963;-4.6754,-3.5609,.0998; Optimization tolylfluanid CONF5 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 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/M/tolylfluanid/gaussian/water/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 6 7 8 9 8 19 19 10 14 15 11 12 16 20 17 21 16 17 18 22 23 24 25 26 27 28 29 30 31 32 1.7952 1.7963 1.4615 1.4594 1.7404 1.6577 1.6892 1.8468 1.3568 1.4471 1.4761 1.4795 1.3952 1.3929 1.3899 1.0834 1.3929 1.0812 1.4019 1.3993 1.5062 1.0898 1.0881 1.0935 1.0919 1.0866 1.0905 1.0847 1.0846 1.0927 1.0919 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 8 8 3 3 4 3 3 14 8 8 11 10 10 16 10 10 17 16 16 17 9 9 9 22 22 23 9 9 9 25 25 26 11 11 13 12 12 13 13 13 13 30 30 31 1 1 1 2 2 4 3 3 3 3 3 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 19 4 10 10 14 15 15 11 12 12 16 20 20 17 21 21 17 18 18 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 13 29 29 30 31 32 31 32 32 2 4 5 4 5 5 119.3359 107.5582 107.8084 105.4643 108.3824 107.7992 101.478 120.9959 117.2149 121.3397 114.8127 118.1794 113.7272 119.6355 120.0789 120.2809 119.6521 119.9625 120.3843 119.4844 119.9126 120.5981 118.2371 120.6444 121.1057 107.1273 110.3973 111.62 108.4782 109.085 110.0312 111.8046 110.3168 106.6761 110.0417 109.2942 108.5979 121.0925 119.3411 119.5602 121.2363 119.209 119.5523 111.2256 111.3904 110.4609 108.659 107.3092 107.6363 111.1252 113.9002 106.6176 105.5585 108.5461 111.0446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 9 9 6 6 7 7 8 8 19 19 8 8 8 3 3 4 4 3 3 3 15 15 15 3 3 3 14 14 14 8 8 12 12 8 8 11 11 10 10 20 20 10 10 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 8 8 19 19 19 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 10 4 10 4 10 14 15 14 15 14 15 3 10 1 2 5 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 16 20 16 20 17 21 17 21 13 28 13 28 13 29 13 29 11 28 11 28 12 29 12 29 30 31 32 30 31 32 128.7772 -58.8163 0.4093 172.8158 -115.2152 57.1913 175.3478 36.7053 -54.1858 167.1718 59.5043 -79.1382 -90.8115 97.0969 -58.6996 179.1201 61.6757 -110.8554 68.3491 61.5234 -119.2721 162.2525 44.3202 -78.3958 -57.2578 -175.1901 62.0939 83.7266 -39.0742 -156.8442 -55.3435 -178.1443 64.0857 179.1637 -0.4544 -0.0391 -179.6572 -178.0627 1.135 1.1366 -179.6657 -0.9033 -179.9929 178.7132 -0.3764 -1.3256 179.2368 179.4823 0.0447 0.72 179.8077 179.4363 -1.476 0.4027 179.8384 -178.3074 1.1283 37.1223 158.5044 -81.9284 -144.1985 -22.8165 96.7507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00102 0.00235 0.00338 0.00555 0.00905 0.01131 0.01436 0.01615 0.01726 0.01799 0.02043 0.02149 0.02327 0.02508 0.02664 0.02811 0.02888 0.03893 0.05515 0.05735 0.06000 0.06039 0.06096 0.06137 0.09577 0.10686 0.11120 0.11284 0.11488 0.11860 0.12031 0.12056 0.12333 0.12612 0.12666 0.13337 0.13984 0.14331 0.14684 0.15788 0.16962 0.16977 0.17876 0.17922 0.18142 0.18390 0.19195 0.19360 0.19401 0.19442 0.20072 0.20394 0.20634 0.21564 0.22515 0.24279 0.24981 0.26982 0.28521 0.30914 0.30960 0.31306 0.31688 0.32861 0.33088 0.33592 0.33718 0.34011 0.34128 0.34270 0.34575 0.35188 0.35427 0.35511 0.35642 0.35694 0.35858 0.36159 0.36883 0.37200 0.41136 0.41824 0.43402 0.46074 0.46404 0.49754 0.50899 0.56128 0.58095 Angle between quadratic step and forces= 74.27 degrees. 1 2 0.00042930 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.39245 3.39446 2.76188 2.75795 3.28894 3.13263 3.19212 3.48991 2.56394 2.73471 2.78947 2.79578 2.63652 2.63212 2.62655 2.04739 2.63213 2.04314 2.64914 2.64420 2.84628 2.05949 2.05618 2.06632 2.06344 2.05347 2.06077 2.04984 2.04962 2.06495 2.06343 2.07026 2.08280 1.87724 1.88161 1.84070 1.89163 1.88145 1.77113 2.11178 2.04579 2.11778 2.00386 2.06262 1.98491 2.08803 2.09577 2.09930 2.08832 2.09374 2.10110 2.08540 2.09287 2.10483 2.06363 2.10564 2.11369 1.86972 1.92680 1.94814 1.89330 1.90389 1.92041 1.95136 1.92539 1.86185 1.92059 1.90754 1.89539 2.11346 2.08289 2.08672 2.11597 2.08059 2.08658 1.94125 1.94413 1.92791 1.89646 1.87290 1.87861 1.93950 1.98793 1.86083 1.84234 1.89449 1.93809 2.24759 -1.02654 0.00714 3.01620 -2.01088 0.99818 3.06040 0.64063 -0.94572 2.91770 1.03855 -1.38122 -1.58496 1.69466 -1.02450 3.12624 1.07644 -1.93479 1.19292 1.07379 -2.08169 2.83184 0.77353 -1.36826 -0.99934 -3.05764 1.08374 1.46130 -0.68197 -2.73745 -0.96593 -3.10920 1.11851 3.12700 -0.00793 -0.00068 -3.13561 -3.10778 0.01981 0.01984 -3.13576 -0.01577 -3.14147 3.11913 -0.00657 -0.02314 3.12827 3.13256 0.00078 0.01257 3.13824 3.13175 -0.02576 0.00703 3.13877 -3.11205 0.01969 0.64791 2.76642 -1.42992 -2.51674 -0.39822 1.68862 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 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0.00006 -0.00001 -0.00003 -0.00009 0.00025 0.00027 0.00025 0.00044 0.00045 0.00043 0.00016 0.00015 0.00017 -0.00004 -0.00004 -0.00002 -0.00007 -0.00005 -0.00000 0.00002 0.00008 0.00006 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00003 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 -0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00005 0.00003 0.00006 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00003 0.00002 -0.00000 -0.00000 -0.00035 -0.00044 -0.00033 -0.00042 -0.00036 -0.00045 0.00027 0.00007 0.00027 0.00007 0.00028 0.00008 0.00005 0.00014 0.00013 0.00009 0.00009 0.00006 -0.00001 -0.00003 -0.00009 0.00025 0.00027 0.00025 0.00044 0.00045 0.00043 0.00016 0.00015 0.00017 -0.00004 -0.00004 -0.00002 -0.00007 -0.00005 -0.00000 0.00002 0.00008 0.00006 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00003 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 3.39245 3.39442 2.76189 2.75795 3.28897 3.13260 3.19212 3.48988 2.56399 2.73470 2.78946 2.79575 2.63652 2.63212 2.62655 2.04740 2.63213 2.04315 2.64915 2.64420 2.84627 2.05950 2.05618 2.06633 2.06344 2.05347 2.06077 2.04984 2.04962 2.06496 2.06344 2.07026 2.08280 1.87724 1.88160 1.84070 1.89165 1.88147 1.77109 2.11179 2.04576 2.11778 2.00390 2.06265 1.98497 2.08805 2.09575 2.09930 2.08832 2.09374 2.10110 2.08539 2.09287 2.10483 2.06363 2.10564 2.11369 1.86971 1.92679 1.94815 1.89330 1.90389 1.92042 1.95138 1.92536 1.86185 1.92060 1.90755 1.89538 2.11346 2.08290 2.08672 2.11597 2.08059 2.08659 1.94126 1.94413 1.92790 1.89646 1.87290 1.87861 1.93952 1.98793 1.86080 1.84236 1.89448 1.93809 2.24724 -1.02697 0.00681 3.01578 -2.01125 0.99773 3.06067 0.64070 -0.94545 2.91777 1.03883 -1.38114 -1.58491 1.69480 -1.02437 3.12633 1.07653 -1.93473 1.19291 1.07376 -2.08179 2.83209 0.77380 -1.36801 -0.99890 -3.05719 1.08418 1.46146 -0.68182 -2.73727 -0.96597 -3.10925 1.11849 3.12693 -0.00798 -0.00068 -3.13559 -3.10771 0.01987 0.01985 -3.13576 -0.01577 -3.14147 3.11910 -0.00659 -0.02314 3.12825 3.13256 0.00077 0.01258 3.13824 3.13175 -0.02578 0.00703 3.13878 -3.11204 0.01972 0.64811 2.76663 -1.42972 -2.51655 -0.39803 1.68881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001804 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.230417e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 547 A 528 A 528 850 547 89 89 2257.6048651505 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 -0.0438872547 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.962051 0.000000 4.566810 5.337973 0.000000 3.052829 2.901161 2.985042 0.000000 2.541014 2.572504 3.477724 2.655371 0.000000 4.602036 5.954779 1.461524 3.984426 3.702530 0.000000 4.958640 4.919760 1.459442 2.999773 3.177722 2.521125 0.000000 3.328747 4.308607 1.740432 1.689196 3.079660 2.588413 2.552180 0.000000 5.961567 6.707095 1.657716 4.031288 5.094609 2.523098 2.530594 2.746088 0.000000 3.551459 5.206556 2.725262 2.736869 4.171770 3.134386 3.875394 1.447147 3.226213 0.000000 4.513038 5.880285 3.715510 3.313243 5.312332 4.349776 4.764834 2.457139 3.711729 1.395188 0.000000 3.513440 5.818484 3.335013 3.791852 4.489586 3.097134 4.620514 2.460643 3.948295 1.392859 2.417929 0.000000 5.278132 7.482493 5.265501 5.339915 6.699749 5.259730 6.579502 4.251157 5.251659 2.804200 2.430956 2.432963 0.000000 6.502609 6.772160 2.642110 4.006494 5.648722 3.856040 3.005847 3.190509 1.476125 3.718288 3.750195 4.781920 5.699479 0.000000 6.467113 7.716435 2.693170 4.991871 6.049028 2.930195 3.882562 3.460501 1.479463 3.318488 3.644892 3.687788 4.550531 2.474926 0.000000 5.272910 6.983923 4.882628 4.619180 6.461152 5.265460 6.057244 3.729696 4.721956 2.407730 1.389912 2.785161 1.401867 4.830715 4.255151 0.000000 4.468336 6.945847 4.595207 4.978642 5.815505 4.287256 5.941647 3.732823 4.896937 2.406213 2.782029 1.392862 1.399252 5.654804 4.273972 2.404008 0.000000 6.513291 8.821776 6.722549 6.799570 8.129152 6.620899 8.063972 5.757285 6.589113 4.310263 3.810152 3.815749 1.506184 7.007028 5.705926 2.527111 2.530627 0.000000 1.795208 1.796269 3.781251 1.846781 1.356779 4.247868 3.696618 2.739621 5.237072 3.639855 4.567639 4.138367 6.047049 5.567836 6.117598 5.685279 5.359697 7.448847 0.000000 4.977741 5.789996 3.883354 3.131550 5.499442 4.821256 4.681700 2.671032 3.727489 2.151803 1.083434 3.398256 3.412268 3.344519 3.927480 2.151515 3.865385 4.677663 4.693863 0.000000 3.237124 5.671178 3.217505 3.976016 3.988185 2.594846 4.421002 2.676024 4.143076 2.147318 3.396191 1.081186 3.412739 5.182061 4.006148 3.866330 2.154557 4.683825 3.918179 4.288698 0.000000 7.563648 7.843319 3.542272 5.088661 6.690425 4.591991 3.878689 4.238445 2.077071 4.619422 4.512371 5.594250 6.273090 1.089838 2.667728 5.416377 6.328547 7.460599 6.654501 4.094373 6.019460 0.000000 6.497478 6.309548 2.759726 3.765859 5.316249 4.125479 2.559796 3.349663 2.117181 4.219550 4.364802 5.353926 6.495350 1.088086 3.410743 5.581880 6.373807 7.865254 5.300896 3.840944 5.643825 1.767305 0.000000 6.199499 6.553574 3.051391 3.694216 5.738192 4.267566 3.585385 2.981443 2.136348 3.235040 2.926502 4.435794 5.017465 1.093452 2.775110 3.983953 5.180385 6.295399 5.399896 2.360548 5.031785 1.778391 1.787355 0.000000 6.253543 7.644565 3.155445 4.851654 6.235408 3.483602 4.426173 3.353002 2.140379 2.816717 2.821235 3.245076 3.623929 2.727885 1.091927 3.247591 3.601810 4.747340 6.073181 3.179571 3.836891 2.996711 3.747209 2.579006 0.000000 6.335154 7.867593 2.798046 5.336378 5.951886 2.460443 4.084663 3.694349 2.118018 3.498887 4.112133 3.467596 4.593572 3.409307 1.086647 4.615633 4.036324 5.702178 6.166204 4.607194 3.553564 3.666233 4.222360 3.751667 1.785040 0.000000 7.543729 8.662231 3.558833 5.902420 7.005888 3.821047 4.546330 4.460198 2.074605 4.354263 4.502489 4.742880 5.346935 2.716301 1.090514 5.008508 5.205317 6.359886 7.114621 4.654671 5.069197 2.450793 3.668743 3.155901 1.780007 1.768015 0.000000 6.164194 7.662490 5.739900 5.309217 7.368758 6.241575 6.840809 4.596648 5.391043 3.387936 2.141505 3.869871 2.154590 5.259040 4.902678 1.084730 3.389849 2.727718 6.510551 2.469467 4.951028 5.719426 6.020958 4.305216 3.838636 5.394768 5.501469 0.000000 4.895792 7.597010 5.300372 5.858671 6.334236 4.721374 6.657775 4.600565 5.665087 3.385541 3.866617 2.142639 2.152059 6.565415 4.935330 3.390113 1.084614 2.734406 5.994485 4.949949 2.472540 7.202069 7.291735 6.174357 4.369807 4.493622 5.822436 4.290946 0.000000 7.364255 9.486088 7.125193 7.282348 8.838338 7.145403 8.455977 6.237436 6.747215 4.818574 4.075002 4.543844 2.157399 7.013499 5.783181 2.716306 3.367689 1.092726 8.140775 4.779786 5.477943 7.332090 7.930464 6.259561 4.763717 5.916748 6.282686 2.539197 3.678818 0.000000 6.875545 9.384779 7.035329 7.422143 8.467213 6.710276 8.434831 6.244372 6.930788 4.822324 4.571277 4.051231 2.158831 7.532984 5.922371 3.410174 2.669508 1.091922 7.918735 5.518206 4.742021 7.954530 8.421230 6.937564 5.071390 5.732520 6.550519 3.743917 2.447326 1.774773 0.000000 6.508750 8.810066 7.376510 7.049519 8.384248 7.317908 8.651684 6.218955 7.387101 4.794768 4.255382 4.330374 2.149979 7.733871 6.630187 2.989942 3.098495 1.095533 7.582630 5.065392 5.172875 8.258971 8.520292 6.949997 5.661539 6.645576 7.336709 3.059312 3.245400 1.762554 1.765600 0.000000 C10H13Cl2FN2O2S2 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8614,-2.1978,-.8628;4.071,-1.1741,.8235;-.0118,1.9585,-.5948;1.4629,.05,1.1641;2.8975,.1131,-1.0695;-.3203,1.6919,-1.9983;1.2105,2.6803,-.2559;.116,.4235,.2155;-1.2984,2.7723,.0613;-1.0436,-.4416,.181;-1.7643,-.6764,1.3524;-1.4459,-1.0224,-1.0194;-3.3236,-2.0729,.1163;-1.1958,3.0271,1.5117;-2.6599,2.4012,-.383;-2.8882,-1.4932,1.3162;-2.5872,-1.8203,-1.0463;-4.5356,-2.9667,.0909;2.5741,-.7509,-.0746;-1.45,-.2175,2.2822;-.8798,-.8408,-1.9225;-1.9087,3.8161,1.7502;-.197,3.3764,1.7656;-1.4405,2.1356,2.0957;-3.0453,1.54,.1666;-2.6655,2.195,-1.4499;-3.2976,3.2651,-.1924;-3.4449,-1.6722,2.2299;-2.9034,-2.2602,-1.986;-5.306,-2.6083,.7781;-4.9635,-3.0291,-.9117;-4.2687,-3.9828,.4017; 0.3482644 0.2255607 0.1658269 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= 528 RedAO= T EigKep= 1.27D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 4.47D-07 NBFU= 527 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= 539 538 538 538 539 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72288583082 -2465.72288583080 0.000000000024 -2465.72288583 2 2.459524082041e+03 -1.034677152625e+04 3.163956156726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324012108 LenY= 11323712352 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. Keep R1 ints in memory in canonical form, NReq=9834269961. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 139656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.94D-14 1.01D-09 XBig12= 2.28D+02 5.14D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.94D-14 1.01D-09 XBig12= 3.71D+01 7.93D-01. 96 vectors produced by pass 2 Test12= 3.94D-14 1.01D-09 XBig12= 6.42D-01 7.15D-02. 96 vectors produced by pass 3 Test12= 3.94D-14 1.01D-09 XBig12= 5.17D-03 7.29D-03. 96 vectors produced by pass 4 Test12= 3.94D-14 1.01D-09 XBig12= 1.84D-05 3.82D-04. 88 vectors produced by pass 5 Test12= 3.94D-14 1.01D-09 XBig12= 4.26D-08 1.70D-05. 44 vectors produced by pass 6 Test12= 3.94D-14 1.01D-09 XBig12= 6.91D-11 6.84D-07. 6 vectors produced by pass 7 Test12= 3.94D-14 1.01D-09 XBig12= 1.03D-13 2.45D-08. 1 vectors produced by pass 8 Test12= 3.94D-14 1.01D-09 XBig12= 1.69D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 619 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.981 22.609 275.081 6.081 14.577 278.544 344.388 28.461 288.329 11.151 17.917 315.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20311.700S 2023-02-28T06:19:13.000 -101.58897 -101.58167 -89.10349 -88.92164 -24.73532 -19.14656 -19.14585 -14.39199 -14.37013 -10.41193 -10.22721 -10.20305 -10.20165 -10.19174 -10.18511 -10.18389 -10.17853 -10.17803 -10.16143 -9.50354 -9.49658 -8.16296 -8.00466 -7.26862 -7.26174 -7.25807 -7.25776 -7.25092 -7.25082 -6.12573 -6.12534 -6.12464 -5.97006 -5.96529 -5.95658 -1.28206 -1.15715 -1.04161 -0.97716 -0.95415 -0.92316 -0.86753 -0.85919 -0.79423 -0.76681 -0.75827 -0.72750 -0.71999 -0.68733 -0.66512 -0.62629 -0.61989 -0.58757 -0.56092 -0.55472 -0.54435 -0.54233 -0.53194 -0.50280 -0.49154 -0.48331 -0.46968 -0.46411 -0.45762 -0.44155 -0.43204 -0.42908 -0.42315 -0.42014 -0.41391 -0.40720 -0.39257 -0.39057 -0.38853 -0.37237 -0.37095 -0.36677 -0.36124 -0.35722 -0.35213 -0.34836 -0.34707 -0.33742 -0.33366 -0.30632 -0.29206 -0.26946 -0.26608 -0.24796 -0.05291 -0.04579 -0.03182 -0.02263 -0.00685 0.00305 0.00392 0.01199 0.01977 0.02294 0.03019 0.03500 0.04055 0.04209 0.04741 0.05320 0.05618 0.05773 0.05964 0.06674 0.06756 0.07044 0.07245 0.07623 0.07858 0.07980 0.08471 0.08895 0.09112 0.09323 0.10108 0.10345 0.10649 0.10864 0.11292 0.11901 0.12267 0.12409 0.12744 0.13093 0.13359 0.13758 0.14099 0.14578 0.14895 0.14941 0.15527 0.16031 0.16607 0.16804 0.17273 0.17652 0.17867 0.18370 0.19135 0.19257 0.19692 0.19832 0.20050 0.20186 0.20632 0.21176 0.21566 0.21880 0.22435 0.22547 0.22924 0.23001 0.23250 0.23849 0.23992 0.24306 0.24826 0.25094 0.25502 0.26230 0.26681 0.26978 0.27280 0.27388 0.27915 0.28016 0.28388 0.28514 0.29046 0.29423 0.29860 0.30383 0.31137 0.31240 0.32223 0.32306 0.32732 0.33593 0.34011 0.34133 0.34982 0.35167 0.35605 0.36326 0.36414 0.37363 0.37788 0.38178 0.39070 0.39502 0.40202 0.41505 0.42230 0.43048 0.43743 0.44789 0.44894 0.45826 0.46141 0.46435 0.47361 0.47713 0.48015 0.49726 0.49857 0.50499 0.51006 0.52063 0.53683 0.54294 0.54575 0.55573 0.56028 0.56676 0.57179 0.57513 0.57700 0.58769 0.59683 0.60083 0.60673 0.61494 0.62456 0.63766 0.63984 0.64571 0.65601 0.66206 0.66328 0.67238 0.67707 0.69098 0.69545 0.70533 0.70733 0.71675 0.71965 0.72932 0.73872 0.73974 0.74320 0.74478 0.75773 0.77158 0.77352 0.78225 0.78603 0.80208 0.80475 0.81807 0.83204 0.83891 0.84453 0.84766 0.85292 0.86730 0.87144 0.87568 0.89420 0.89454 0.89950 0.91010 0.91423 0.91733 0.92910 0.93711 0.94560 0.95492 0.96409 0.97925 0.98335 0.99887 1.00235 1.00884 1.01936 1.03377 1.03997 1.04086 1.05043 1.05690 1.06549 1.08262 1.09120 1.10039 1.10837 1.12133 1.12982 1.13508 1.14007 1.16143 1.17246 1.18235 1.19132 1.20287 1.21011 1.21928 1.23405 1.24655 1.28003 1.30346 1.32469 1.33270 1.34666 1.36300 1.37199 1.37367 1.38440 1.40003 1.41357 1.43517 1.45791 1.46528 1.48336 1.48817 1.50466 1.52067 1.52700 1.53217 1.53571 1.53983 1.54688 1.55998 1.56276 1.57185 1.57492 1.58050 1.59779 1.60407 1.61681 1.62357 1.62804 1.65046 1.66967 1.67241 1.68851 1.70166 1.70909 1.71823 1.72999 1.73781 1.74599 1.76377 1.77203 1.78934 1.79503 1.80430 1.81212 1.82145 1.82734 1.84697 1.85257 1.85650 1.87838 1.90487 1.91816 1.93127 1.94179 1.95083 1.95886 1.98115 1.98835 2.00511 2.01135 2.02977 2.04633 2.05807 2.06915 2.08062 2.09203 2.09999 2.11563 2.12796 2.14140 2.15476 2.18380 2.20597 2.21690 2.24182 2.26201 2.26357 2.26797 2.29685 2.31879 2.33743 2.35553 2.36755 2.40975 2.43094 2.43331 2.44463 2.44754 2.45599 2.46049 2.47727 2.49866 2.52380 2.53343 2.54172 2.55333 2.56388 2.57155 2.58269 2.59052 2.59366 2.60881 2.62124 2.63726 2.64140 2.65646 2.66995 2.71403 2.72392 2.73518 2.74467 2.75149 2.76745 2.78133 2.78371 2.79954 2.81594 2.82384 2.83558 2.84807 2.85754 2.86858 2.87780 2.88837 2.89556 2.89936 2.91266 2.93542 2.94661 2.95339 2.96057 2.97145 2.97832 2.99158 3.02270 3.03712 3.04361 3.10837 3.11454 3.14578 3.19260 3.22040 3.36911 3.39129 3.45873 3.46850 3.51599 3.52363 3.60052 3.60268 3.63322 3.66881 3.74895 3.75878 3.78525 3.78807 3.79452 3.81228 3.82498 3.83935 3.87522 3.94122 3.95758 3.99115 4.03034 4.05757 4.11325 4.15592 4.17927 4.33277 4.44176 4.67353 4.67782 4.78208 4.85088 5.04750 5.07890 5.09024 5.10876 5.15216 5.32136 6.35409 6.39493 6.54381 8.04447 8.20573 9.71895 9.77637 17.33704 17.37741 17.41236 17.44792 17.47214 17.55771 23.36570 23.65403 23.93461 23.94449 23.95074 23.96740 23.99220 24.06427 24.10483 24.18831 25.87845 25.89236 25.93449 26.10288 26.39912 26.63223 35.44709 35.49846 49.87590 49.91117 66.75261 189.24086 189.32562 215.71289 215.77471 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 S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.236666 0.324988 0.562575 0.267242 0.120996 -0.208603 -0.267153 0.135143 -0.128777 -0.613314 0.110388 -0.013121 0.667026 -0.428696 -0.464109 -0.688581 -0.627255 -0.525924 -0.836641 0.178418 0.189588 0.188529 0.197818 0.193264 0.198069 0.202003 0.188482 0.164400 0.163409 0.163735 0.161647 0.187789 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S S F O O N N C C C C C C C C C C 0.236666 0.324988 0.562575 0.267242 0.120996 -0.208603 -0.267153 0.135143 -0.128777 -0.613314 0.288806 0.176467 0.667026 0.150915 0.124446 -0.524182 -0.463846 -0.012753 -0.836641 -0.00000 -3.46737816e+00 -9.28647117e-01 2.13970603e+00 3.32980857e+02 2.26089215e+01 2.75080849e+02 6.08134885e+00 1.45765194e+01 2.78544371e+02 -4.6846 -0.0023 0.0012 0.0017 3.1488 8.2429 19.4876 24.9400 39.2538 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 18.5612 24.7913 39.2466 51.5473 55.1422 74.3460 87.8016 109.6299 134.3820 158.6874 170.9777 175.4113 207.7055 218.9946 224.8149 263.2216 280.2420 285.5916 313.2432 324.0718 336.8157 356.9506 369.1143 382.7146 393.2305 415.4256 429.6498 441.8735 481.8485 495.2004 509.9754 531.6554 537.3131 600.4381 651.8178 679.6576 725.2514 762.2532 777.8747 785.8227 818.3108 848.7796 866.1875 930.8471 933.2588 980.0606 995.6586 1001.9117 1014.0620 1037.1871 1058.7422 1058.8082 1089.0243 1128.5557 1143.9179 1175.5148 1199.5775 1201.6997 1219.7667 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5107,-2.2086,-1.4058;3.9302,-1.6777,.2183;.1256,2.0192,-.3749;1.5012,-.2723,.9544;2.7761,-.0055,-1.3596;-.3065,2.0037,-1.771;1.4399,2.5575,-.0391;.1407,.3725,.1884;-1.0159,2.8436,.5;-1.106,-.3597,.1264;-1.7652,-.7009,1.3077;-1.6513,-.7062,-1.1076;-3.5494,-1.7312,.0176;-.786,2.8603,1.958;-2.4373,2.68,.1234;-2.9714,-1.3889,1.248;-2.8721,-1.3754,-1.1539;-4.8507,-2.4879,-.0353;2.4299,-.977,-.4779;-1.3391,-.4239,2.2645;-1.1327,-.4436,-2.0192;-1.3903,3.6688,2.369;.2601,3.0672,2.1746;-1.0856,1.9176,2.424;-2.8755,1.7861,.5718;-2.5392,2.6424,-.9578;-2.9621,3.5622,.4917;-3.4797,-1.6516,2.1695;-3.2987,-1.632,-2.1175;-5.5278,-2.1665,.7598;-5.3511,-2.3529,-.9963;-4.6754,-3.5609,.0998; Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5107,-2.2086,-1.4058;3.9302,-1.6777,.2183;.1256,2.0192,-.3749;1.5012,-.2723,.9544;2.7761,-.0055,-1.3596;-.3065,2.0037,-1.771;1.4399,2.5575,-.0391;.1407,.3725,.1884;-1.0159,2.8436,.5;-1.106,-.3597,.1264;-1.7652,-.7009,1.3077;-1.6513,-.7062,-1.1076;-3.5494,-1.7312,.0176;-.786,2.8603,1.958;-2.4373,2.68,.1234;-2.9714,-1.3889,1.248;-2.8721,-1.3754,-1.1539;-4.8507,-2.4879,-.0353;2.4299,-.977,-.4779;-1.3391,-.4239,2.2645;-1.1327,-.4436,-2.0192;-1.3903,3.6688,2.369;.2601,3.0672,2.1746;-1.0856,1.9176,2.424;-2.8755,1.7861,.5718;-2.5392,2.6424,-.9578;-2.9621,3.5622,.4917;-3.4797,-1.6516,2.1695;-3.2987,-1.632,-2.1175;-5.5278,-2.1665,.7598;-5.3511,-2.3529,-.9963;-4.6754,-3.5609,.0998; oldchk=/home/apulgar/almacen/pesticidas/M/tolylfluanid/gaussian/water/CONF5/opt #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 tolylfluanid CONF5 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 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 547 A 528 A 528 850 547 89 89 2257.6048651505 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 -0.0438872547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.962051 0.000000 4.566810 5.337973 0.000000 3.052829 2.901161 2.985042 0.000000 2.541014 2.572504 3.477724 2.655371 0.000000 4.602036 5.954779 1.461524 3.984426 3.702530 0.000000 4.958640 4.919760 1.459442 2.999773 3.177722 2.521125 0.000000 3.328747 4.308607 1.740432 1.689196 3.079660 2.588413 2.552180 0.000000 5.961567 6.707095 1.657716 4.031288 5.094609 2.523098 2.530594 2.746088 0.000000 3.551459 5.206556 2.725262 2.736869 4.171770 3.134386 3.875394 1.447147 3.226213 0.000000 4.513038 5.880285 3.715510 3.313243 5.312332 4.349776 4.764834 2.457139 3.711729 1.395188 0.000000 3.513440 5.818484 3.335013 3.791852 4.489586 3.097134 4.620514 2.460643 3.948295 1.392859 2.417929 0.000000 5.278132 7.482493 5.265501 5.339915 6.699749 5.259730 6.579502 4.251157 5.251659 2.804200 2.430956 2.432963 0.000000 6.502609 6.772160 2.642110 4.006494 5.648722 3.856040 3.005847 3.190509 1.476125 3.718288 3.750195 4.781920 5.699479 0.000000 6.467113 7.716435 2.693170 4.991871 6.049028 2.930195 3.882562 3.460501 1.479463 3.318488 3.644892 3.687788 4.550531 2.474926 0.000000 5.272910 6.983923 4.882628 4.619180 6.461152 5.265460 6.057244 3.729696 4.721956 2.407730 1.389912 2.785161 1.401867 4.830715 4.255151 0.000000 4.468336 6.945847 4.595207 4.978642 5.815505 4.287256 5.941647 3.732823 4.896937 2.406213 2.782029 1.392862 1.399252 5.654804 4.273972 2.404008 0.000000 6.513291 8.821776 6.722549 6.799570 8.129152 6.620899 8.063972 5.757285 6.589113 4.310263 3.810152 3.815749 1.506184 7.007028 5.705926 2.527111 2.530627 0.000000 1.795208 1.796269 3.781251 1.846781 1.356779 4.247868 3.696618 2.739621 5.237072 3.639855 4.567639 4.138367 6.047049 5.567836 6.117598 5.685279 5.359697 7.448847 0.000000 4.977741 5.789996 3.883354 3.131550 5.499442 4.821256 4.681700 2.671032 3.727489 2.151803 1.083434 3.398256 3.412268 3.344519 3.927480 2.151515 3.865385 4.677663 4.693863 0.000000 3.237124 5.671178 3.217505 3.976016 3.988185 2.594846 4.421002 2.676024 4.143076 2.147318 3.396191 1.081186 3.412739 5.182061 4.006148 3.866330 2.154557 4.683825 3.918179 4.288698 0.000000 7.563648 7.843319 3.542272 5.088661 6.690425 4.591991 3.878689 4.238445 2.077071 4.619422 4.512371 5.594250 6.273090 1.089838 2.667728 5.416377 6.328547 7.460599 6.654501 4.094373 6.019460 0.000000 6.497478 6.309548 2.759726 3.765859 5.316249 4.125479 2.559796 3.349663 2.117181 4.219550 4.364802 5.353926 6.495350 1.088086 3.410743 5.581880 6.373807 7.865254 5.300896 3.840944 5.643825 1.767305 0.000000 6.199499 6.553574 3.051391 3.694216 5.738192 4.267566 3.585385 2.981443 2.136348 3.235040 2.926502 4.435794 5.017465 1.093452 2.775110 3.983953 5.180385 6.295399 5.399896 2.360548 5.031785 1.778391 1.787355 0.000000 6.253543 7.644565 3.155445 4.851654 6.235408 3.483602 4.426173 3.353002 2.140379 2.816717 2.821235 3.245076 3.623929 2.727885 1.091927 3.247591 3.601810 4.747340 6.073181 3.179571 3.836891 2.996711 3.747209 2.579006 0.000000 6.335154 7.867593 2.798046 5.336378 5.951886 2.460443 4.084663 3.694349 2.118018 3.498887 4.112133 3.467596 4.593572 3.409307 1.086647 4.615633 4.036324 5.702178 6.166204 4.607194 3.553564 3.666233 4.222360 3.751667 1.785040 0.000000 7.543729 8.662231 3.558833 5.902420 7.005888 3.821047 4.546330 4.460198 2.074605 4.354263 4.502489 4.742880 5.346935 2.716301 1.090514 5.008508 5.205317 6.359886 7.114621 4.654671 5.069197 2.450793 3.668743 3.155901 1.780007 1.768015 0.000000 6.164194 7.662490 5.739900 5.309217 7.368758 6.241575 6.840809 4.596648 5.391043 3.387936 2.141505 3.869871 2.154590 5.259040 4.902678 1.084730 3.389849 2.727718 6.510551 2.469467 4.951028 5.719426 6.020958 4.305216 3.838636 5.394768 5.501469 0.000000 4.895792 7.597010 5.300372 5.858671 6.334236 4.721374 6.657775 4.600565 5.665087 3.385541 3.866617 2.142639 2.152059 6.565415 4.935330 3.390113 1.084614 2.734406 5.994485 4.949949 2.472540 7.202069 7.291735 6.174357 4.369807 4.493622 5.822436 4.290946 0.000000 7.364255 9.486088 7.125193 7.282348 8.838338 7.145403 8.455977 6.237436 6.747215 4.818574 4.075002 4.543844 2.157399 7.013499 5.783181 2.716306 3.367689 1.092726 8.140775 4.779786 5.477943 7.332090 7.930464 6.259561 4.763717 5.916748 6.282686 2.539197 3.678818 0.000000 6.875545 9.384779 7.035329 7.422143 8.467213 6.710276 8.434831 6.244372 6.930788 4.822324 4.571277 4.051231 2.158831 7.532984 5.922371 3.410174 2.669508 1.091922 7.918735 5.518206 4.742021 7.954530 8.421230 6.937564 5.071390 5.732520 6.550519 3.743917 2.447326 1.774773 0.000000 6.508750 8.810066 7.376510 7.049519 8.384248 7.317908 8.651684 6.218955 7.387101 4.794768 4.255382 4.330374 2.149979 7.733871 6.630187 2.989942 3.098495 1.095533 7.582630 5.065392 5.172875 8.258971 8.520292 6.949997 5.661539 6.645576 7.336709 3.059312 3.245400 1.762554 1.765600 0.000000 C10H13Cl2FN2O2S2 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8614,-2.1978,-.8628;4.071,-1.1741,.8235;-.0118,1.9585,-.5948;1.4629,.05,1.1641;2.8975,.1131,-1.0695;-.3203,1.6919,-1.9983;1.2105,2.6803,-.2559;.116,.4235,.2155;-1.2984,2.7723,.0613;-1.0436,-.4416,.181;-1.7643,-.6764,1.3524;-1.4459,-1.0224,-1.0194;-3.3236,-2.0729,.1163;-1.1958,3.0271,1.5117;-2.6599,2.4012,-.383;-2.8882,-1.4932,1.3162;-2.5872,-1.8203,-1.0463;-4.5356,-2.9667,.0909;2.5741,-.7509,-.0746;-1.45,-.2175,2.2822;-.8798,-.8408,-1.9225;-1.9087,3.8161,1.7502;-.197,3.3764,1.7656;-1.4405,2.1356,2.0957;-3.0453,1.54,.1666;-2.6655,2.195,-1.4499;-3.2976,3.2651,-.1924;-3.4449,-1.6722,2.2299;-2.9034,-2.2602,-1.986;-5.306,-2.6083,.7781;-4.9635,-3.0291,-.9117;-4.2687,-3.9828,.4017; 0.3482644 0.2255607 0.1658269 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= 528 RedAO= T EigKep= 1.27D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 4.47D-07 NBFU= 527 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= 539 538 538 538 539 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72288583083 -2465.72288583 1 2.459524082083e+03 -1.034677152594e+04 3.163956156375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324012108 LenY= 11323712352 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. PT232.200S 2023-02-28T06:19:43.000 -101.58897 -101.58167 -89.10349 -88.92164 -24.73532 -19.14656 -19.14585 -14.39199 -14.37013 -10.41193 -10.22721 -10.20305 -10.20165 -10.19174 -10.18511 -10.18389 -10.17853 -10.17803 -10.16143 -9.50354 -9.49658 -8.16296 -8.00466 -7.26862 -7.26174 -7.25807 -7.25776 -7.25092 -7.25082 -6.12573 -6.12534 -6.12464 -5.97006 -5.96529 -5.95658 -1.28206 -1.15715 -1.04161 -0.97716 -0.95415 -0.92316 -0.86753 -0.85919 -0.79423 -0.76681 -0.75827 -0.72750 -0.71999 -0.68733 -0.66512 -0.62629 -0.61989 -0.58757 -0.56092 -0.55472 -0.54435 -0.54233 -0.53194 -0.50280 -0.49154 -0.48331 -0.46968 -0.46411 -0.45762 -0.44155 -0.43204 -0.42908 -0.42315 -0.42014 -0.41391 -0.40720 -0.39257 -0.39057 -0.38853 -0.37237 -0.37095 -0.36677 -0.36124 -0.35722 -0.35213 -0.34836 -0.34707 -0.33742 -0.33366 -0.30632 -0.29206 -0.26946 -0.26608 -0.24796 -0.05291 -0.04579 -0.03182 -0.02263 -0.00685 0.00305 0.00392 0.01199 0.01977 0.02294 0.03019 0.03500 0.04055 0.04209 0.04741 0.05320 0.05618 0.05773 0.05964 0.06674 0.06756 0.07044 0.07245 0.07623 0.07858 0.07980 0.08471 0.08895 0.09112 0.09323 0.10108 0.10345 0.10649 0.10864 0.11292 0.11901 0.12267 0.12409 0.12744 0.13093 0.13359 0.13758 0.14099 0.14578 0.14895 0.14941 0.15527 0.16031 0.16607 0.16804 0.17273 0.17652 0.17867 0.18370 0.19135 0.19257 0.19692 0.19832 0.20050 0.20186 0.20632 0.21176 0.21566 0.21880 0.22435 0.22547 0.22924 0.23001 0.23250 0.23849 0.23992 0.24306 0.24826 0.25094 0.25502 0.26230 0.26681 0.26978 0.27280 0.27388 0.27915 0.28016 0.28388 0.28514 0.29046 0.29423 0.29860 0.30383 0.31137 0.31240 0.32223 0.32306 0.32732 0.33593 0.34011 0.34133 0.34982 0.35167 0.35605 0.36326 0.36414 0.37363 0.37788 0.38178 0.39070 0.39502 0.40202 0.41505 0.42230 0.43048 0.43743 0.44789 0.44894 0.45826 0.46141 0.46435 0.47361 0.47713 0.48015 0.49726 0.49857 0.50499 0.51006 0.52063 0.53683 0.54294 0.54575 0.55573 0.56028 0.56676 0.57179 0.57513 0.57700 0.58769 0.59683 0.60083 0.60673 0.61494 0.62456 0.63766 0.63984 0.64571 0.65601 0.66206 0.66328 0.67238 0.67707 0.69098 0.69545 0.70533 0.70733 0.71675 0.71965 0.72932 0.73872 0.73974 0.74320 0.74478 0.75773 0.77158 0.77352 0.78225 0.78603 0.80208 0.80475 0.81807 0.83204 0.83891 0.84453 0.84766 0.85292 0.86730 0.87144 0.87568 0.89420 0.89454 0.89950 0.91010 0.91423 0.91733 0.92910 0.93711 0.94560 0.95492 0.96409 0.97925 0.98335 0.99887 1.00235 1.00884 1.01936 1.03377 1.03997 1.04086 1.05043 1.05690 1.06549 1.08262 1.09120 1.10039 1.10837 1.12133 1.12982 1.13508 1.14007 1.16143 1.17246 1.18235 1.19132 1.20287 1.21011 1.21928 1.23405 1.24655 1.28003 1.30346 1.32469 1.33270 1.34666 1.36300 1.37199 1.37367 1.38440 1.40003 1.41357 1.43517 1.45791 1.46528 1.48336 1.48817 1.50466 1.52067 1.52700 1.53217 1.53571 1.53983 1.54688 1.55998 1.56276 1.57185 1.57492 1.58050 1.59779 1.60407 1.61681 1.62357 1.62804 1.65046 1.66967 1.67241 1.68851 1.70166 1.70909 1.71823 1.72999 1.73781 1.74599 1.76377 1.77203 1.78934 1.79503 1.80430 1.81212 1.82145 1.82734 1.84697 1.85257 1.85650 1.87838 1.90487 1.91816 1.93127 1.94179 1.95083 1.95886 1.98115 1.98835 2.00511 2.01135 2.02977 2.04633 2.05807 2.06915 2.08062 2.09203 2.09999 2.11563 2.12796 2.14140 2.15476 2.18380 2.20597 2.21690 2.24182 2.26201 2.26357 2.26797 2.29685 2.31879 2.33743 2.35553 2.36755 2.40975 2.43094 2.43331 2.44463 2.44754 2.45599 2.46049 2.47727 2.49866 2.52380 2.53343 2.54172 2.55333 2.56388 2.57155 2.58269 2.59052 2.59366 2.60881 2.62124 2.63726 2.64140 2.65646 2.66995 2.71403 2.72392 2.73518 2.74467 2.75149 2.76745 2.78133 2.78371 2.79954 2.81594 2.82384 2.83558 2.84807 2.85754 2.86858 2.87780 2.88837 2.89556 2.89936 2.91266 2.93542 2.94661 2.95339 2.96057 2.97145 2.97832 2.99158 3.02270 3.03712 3.04361 3.10837 3.11454 3.14578 3.19260 3.22040 3.36911 3.39129 3.45873 3.46850 3.51599 3.52363 3.60052 3.60268 3.63322 3.66881 3.74895 3.75878 3.78525 3.78807 3.79452 3.81228 3.82498 3.83935 3.87522 3.94122 3.95758 3.99115 4.03034 4.05757 4.11325 4.15592 4.17927 4.33277 4.44176 4.67353 4.67782 4.78208 4.85088 5.04750 5.07890 5.09024 5.10876 5.15216 5.32136 6.35409 6.39493 6.54381 8.04447 8.20573 9.71895 9.77637 17.33704 17.37741 17.41236 17.44792 17.47214 17.55771 23.36570 23.65403 23.93461 23.94449 23.95074 23.96740 23.99220 24.06427 24.10483 24.18831 25.87845 25.89236 25.93449 26.10288 26.39912 26.63223 35.44709 35.49846 49.87590 49.91117 66.75261 189.24086 189.32562 215.71289 215.77471 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 S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.236666 0.324988 0.562575 0.267242 0.120996 -0.208603 -0.267153 0.135143 -0.128777 -0.613314 0.110388 -0.013121 0.667026 -0.428696 -0.464109 -0.688581 -0.627255 -0.525924 -0.836641 0.178418 0.189588 0.188529 0.197818 0.193264 0.198069 0.202003 0.188482 0.164400 0.163409 0.163735 0.161647 0.187789 -0.00000 -8.8132 -2.3604 5.4386 10.6218 -126.9351 -140.1704 -138.1955 -5.9156 -0.9660 12.1287 8.1652 -5.0700 -3.0952 -5.9156 -0.9660 12.1287 -32.1133 1.5147 13.5190 -51.0315 -17.6654 13.7967 -3.8741 -4.8275 18.3426 -7.1274 -4621.0065 -2977.2331 -948.5391 8.6032 10.7438 -103.1377 90.9559 -23.9929 47.6006 -1185.5730 -920.6412 -637.6513 -10.6329 -16.3524 1.0574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-28T00:00:00.000 0 Wavefunction tolylfluanid CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2465.7228858 RMSD=4.487e-09 Dipole=-3.3916182,-0.9050936,2.2674148 Quadrupole=4.9984861,-5.5550834,0.5565973,-4.6318764,-0.9611173,8.8823568 PG=C01 [X(C10H13Cl2F1N2O2S2)] 0 1.5106785971 -2.208576112 -1.405843806 0 3.9301737481 -1.6776824918 0.2183295382 0 0.125575294 2.019224871 -0.3748514601 0 1.5011847287 -0.2723467859 0.9543875037 0 2.7760833914 -0.0055413668 -1.3595800531 0 -0.3065273756 2.0036903971 -1.7709531062 0 1.4399377612 2.5574658038 -0.0391145847 0 0.1407384113 0.3725330924 0.1884252247 0 -1.0159489991 2.8435601924 0.5000299212 0 -1.1059579021 -0.3596757684 0.1263579067 0 -1.7651728104 -0.7009120538 1.307688464 0 -1.6513202746 -0.7062302833 -1.1075525472 0 -3.5494333588 -1.7312183537 0.0175595607 0 -0.7859987425 2.8602990706 1.9580377933 0 -2.4372861153 2.6800473791 0.1233669581 0 -2.9713925955 -1.3888966854 1.2479724848 0 -2.8720506595 -1.3753558153 -1.1539436872 0 -4.8506517594 -2.4879394191 -0.0352972656 0 2.42989968 -0.9769923566 -0.4779404636 0 -1.3390908367 -0.4238995324 2.2645303789 0 -1.1327169883 -0.4435596256 -2.0191540968 0 -1.3902752114 3.6688202914 2.3689998593 0 0.2600551363 3.0671605019 2.1746253588 0 -1.0856439288 1.9175781711 2.4240062237 0 -2.8754664035 1.7860825111 0.5718405941 0 -2.5391566595 2.642434464 -0.9578406863 0 -2.9621021943 3.5621711294 0.4916685865 0 -3.4796728594 -1.6515617055 2.1695460062 0 -3.2986715076 -1.6320110176 -2.117536111 0 -5.5278277787 -2.166468845 0.7597748643 0 -5.3511426289 -2.3528672357 -0.9963169693 0 -4.6754454701 -3.5609028314 0.0997796555 Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5107,-2.2086,-1.4058;3.9302,-1.6777,.2183;.1256,2.0192,-.3749;1.5012,-.2723,.9544;2.7761,-.0055,-1.3596;-.3065,2.0037,-1.771;1.4399,2.5575,-.0391;.1407,.3725,.1884;-1.0159,2.8436,.5;-1.106,-.3597,.1264;-1.7652,-.7009,1.3077;-1.6513,-.7062,-1.1076;-3.5494,-1.7312,.0176;-.786,2.8603,1.958;-2.4373,2.68,.1234;-2.9714,-1.3889,1.248;-2.8721,-1.3754,-1.1539;-4.8507,-2.4879,-.0353;2.4299,-.977,-.4779;-1.3391,-.4239,2.2645;-1.1327,-.4436,-2.0192;-1.3903,3.6688,2.369;.2601,3.0672,2.1746;-1.0856,1.9176,2.424;-2.8755,1.7861,.5718;-2.5392,2.6424,-.9578;-2.9621,3.5622,.4917;-3.4797,-1.6516,2.1695;-3.2987,-1.632,-2.1175;-5.5278,-2.1665,.7598;-5.3511,-2.3529,-.9963;-4.6754,-3.5609,.0998; oldchk=/home/apulgar/almacen/pesticidas/M/tolylfluanid/gaussian/water/CONF5/opt #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 tolylfluanid CONF5 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 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 547 A 528 A 528 850 547 89 89 2257.6048651505 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 -0.0438872547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.962051 0.000000 4.566810 5.337973 0.000000 3.052829 2.901161 2.985042 0.000000 2.541014 2.572504 3.477724 2.655371 0.000000 4.602036 5.954779 1.461524 3.984426 3.702530 0.000000 4.958640 4.919760 1.459442 2.999773 3.177722 2.521125 0.000000 3.328747 4.308607 1.740432 1.689196 3.079660 2.588413 2.552180 0.000000 5.961567 6.707095 1.657716 4.031288 5.094609 2.523098 2.530594 2.746088 0.000000 3.551459 5.206556 2.725262 2.736869 4.171770 3.134386 3.875394 1.447147 3.226213 0.000000 4.513038 5.880285 3.715510 3.313243 5.312332 4.349776 4.764834 2.457139 3.711729 1.395188 0.000000 3.513440 5.818484 3.335013 3.791852 4.489586 3.097134 4.620514 2.460643 3.948295 1.392859 2.417929 0.000000 5.278132 7.482493 5.265501 5.339915 6.699749 5.259730 6.579502 4.251157 5.251659 2.804200 2.430956 2.432963 0.000000 6.502609 6.772160 2.642110 4.006494 5.648722 3.856040 3.005847 3.190509 1.476125 3.718288 3.750195 4.781920 5.699479 0.000000 6.467113 7.716435 2.693170 4.991871 6.049028 2.930195 3.882562 3.460501 1.479463 3.318488 3.644892 3.687788 4.550531 2.474926 0.000000 5.272910 6.983923 4.882628 4.619180 6.461152 5.265460 6.057244 3.729696 4.721956 2.407730 1.389912 2.785161 1.401867 4.830715 4.255151 0.000000 4.468336 6.945847 4.595207 4.978642 5.815505 4.287256 5.941647 3.732823 4.896937 2.406213 2.782029 1.392862 1.399252 5.654804 4.273972 2.404008 0.000000 6.513291 8.821776 6.722549 6.799570 8.129152 6.620899 8.063972 5.757285 6.589113 4.310263 3.810152 3.815749 1.506184 7.007028 5.705926 2.527111 2.530627 0.000000 1.795208 1.796269 3.781251 1.846781 1.356779 4.247868 3.696618 2.739621 5.237072 3.639855 4.567639 4.138367 6.047049 5.567836 6.117598 5.685279 5.359697 7.448847 0.000000 4.977741 5.789996 3.883354 3.131550 5.499442 4.821256 4.681700 2.671032 3.727489 2.151803 1.083434 3.398256 3.412268 3.344519 3.927480 2.151515 3.865385 4.677663 4.693863 0.000000 3.237124 5.671178 3.217505 3.976016 3.988185 2.594846 4.421002 2.676024 4.143076 2.147318 3.396191 1.081186 3.412739 5.182061 4.006148 3.866330 2.154557 4.683825 3.918179 4.288698 0.000000 7.563648 7.843319 3.542272 5.088661 6.690425 4.591991 3.878689 4.238445 2.077071 4.619422 4.512371 5.594250 6.273090 1.089838 2.667728 5.416377 6.328547 7.460599 6.654501 4.094373 6.019460 0.000000 6.497478 6.309548 2.759726 3.765859 5.316249 4.125479 2.559796 3.349663 2.117181 4.219550 4.364802 5.353926 6.495350 1.088086 3.410743 5.581880 6.373807 7.865254 5.300896 3.840944 5.643825 1.767305 0.000000 6.199499 6.553574 3.051391 3.694216 5.738192 4.267566 3.585385 2.981443 2.136348 3.235040 2.926502 4.435794 5.017465 1.093452 2.775110 3.983953 5.180385 6.295399 5.399896 2.360548 5.031785 1.778391 1.787355 0.000000 6.253543 7.644565 3.155445 4.851654 6.235408 3.483602 4.426173 3.353002 2.140379 2.816717 2.821235 3.245076 3.623929 2.727885 1.091927 3.247591 3.601810 4.747340 6.073181 3.179571 3.836891 2.996711 3.747209 2.579006 0.000000 6.335154 7.867593 2.798046 5.336378 5.951886 2.460443 4.084663 3.694349 2.118018 3.498887 4.112133 3.467596 4.593572 3.409307 1.086647 4.615633 4.036324 5.702178 6.166204 4.607194 3.553564 3.666233 4.222360 3.751667 1.785040 0.000000 7.543729 8.662231 3.558833 5.902420 7.005888 3.821047 4.546330 4.460198 2.074605 4.354263 4.502489 4.742880 5.346935 2.716301 1.090514 5.008508 5.205317 6.359886 7.114621 4.654671 5.069197 2.450793 3.668743 3.155901 1.780007 1.768015 0.000000 6.164194 7.662490 5.739900 5.309217 7.368758 6.241575 6.840809 4.596648 5.391043 3.387936 2.141505 3.869871 2.154590 5.259040 4.902678 1.084730 3.389849 2.727718 6.510551 2.469467 4.951028 5.719426 6.020958 4.305216 3.838636 5.394768 5.501469 0.000000 4.895792 7.597010 5.300372 5.858671 6.334236 4.721374 6.657775 4.600565 5.665087 3.385541 3.866617 2.142639 2.152059 6.565415 4.935330 3.390113 1.084614 2.734406 5.994485 4.949949 2.472540 7.202069 7.291735 6.174357 4.369807 4.493622 5.822436 4.290946 0.000000 7.364255 9.486088 7.125193 7.282348 8.838338 7.145403 8.455977 6.237436 6.747215 4.818574 4.075002 4.543844 2.157399 7.013499 5.783181 2.716306 3.367689 1.092726 8.140775 4.779786 5.477943 7.332090 7.930464 6.259561 4.763717 5.916748 6.282686 2.539197 3.678818 0.000000 6.875545 9.384779 7.035329 7.422143 8.467213 6.710276 8.434831 6.244372 6.930788 4.822324 4.571277 4.051231 2.158831 7.532984 5.922371 3.410174 2.669508 1.091922 7.918735 5.518206 4.742021 7.954530 8.421230 6.937564 5.071390 5.732520 6.550519 3.743917 2.447326 1.774773 0.000000 6.508750 8.810066 7.376510 7.049519 8.384248 7.317908 8.651684 6.218955 7.387101 4.794768 4.255382 4.330374 2.149979 7.733871 6.630187 2.989942 3.098495 1.095533 7.582630 5.065392 5.172875 8.258971 8.520292 6.949997 5.661539 6.645576 7.336709 3.059312 3.245400 1.762554 1.765600 0.000000 C10H13Cl2FN2O2S2 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8614,-2.1978,-.8628;4.071,-1.1741,.8235;-.0118,1.9585,-.5948;1.4629,.05,1.1641;2.8975,.1131,-1.0695;-.3203,1.6919,-1.9983;1.2105,2.6803,-.2559;.116,.4235,.2155;-1.2984,2.7723,.0613;-1.0436,-.4416,.181;-1.7643,-.6764,1.3524;-1.4459,-1.0224,-1.0194;-3.3236,-2.0729,.1163;-1.1958,3.0271,1.5117;-2.6599,2.4012,-.383;-2.8882,-1.4932,1.3162;-2.5872,-1.8203,-1.0463;-4.5356,-2.9667,.0909;2.5741,-.7509,-.0746;-1.45,-.2175,2.2822;-.8798,-.8408,-1.9225;-1.9087,3.8161,1.7502;-.197,3.3764,1.7656;-1.4405,2.1356,2.0957;-3.0453,1.54,.1666;-2.6655,2.195,-1.4499;-3.2976,3.2651,-.1924;-3.4449,-1.6722,2.2299;-2.9034,-2.2602,-1.986;-5.306,-2.6083,.7781;-4.9635,-3.0291,-.9117;-4.2687,-3.9828,.4017; 0.3482644 0.2255607 0.1658269 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= 528 RedAO= T EigKep= 1.27D-06 NBF= 528 NBsUse= 527 1.00D-06 EigRej= 4.47D-07 NBFU= 527 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= 539 538 538 538 539 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72288583083 -2465.72288583 1 2.459524082083e+03 -1.034677152594e+04 3.163956156374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324012108 LenY= 11323712352 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 4.6329 267.62 0.0104 0.000 89 90 0.65769 89 91 0.21902 -2465.55263026 2 Singlet-A 4.7592 260.51 0.0643 0.000 89 90 -0.23460 89 91 0.62944 89 92 0.15610 3 Singlet-A 5.0263 246.67 0.0194 0.000 86 90 0.17032 86 91 0.11823 87 90 0.41101 87 91 0.29898 88 90 0.21453 88 91 0.23572 88 92 -0.10883 89 93 -0.22558 4 Singlet-A 5.0502 245.51 0.0116 0.000 86 90 0.10564 87 90 0.29620 87 91 0.21943 88 91 -0.31320 88 92 0.20498 89 91 0.12513 89 92 -0.21320 89 93 0.35331 5 Singlet-A 5.1807 239.32 0.0389 0.000 86 90 -0.10717 86 91 0.12845 87 90 -0.28392 87 91 0.49034 88 90 -0.34267 88 91 0.10128 6 Singlet-A 5.2172 237.65 0.0381 0.000 87 90 -0.27956 87 91 0.19027 88 90 0.54282 89 92 -0.25427 7 Singlet-A 5.2434 236.46 0.1099 0.000 87 92 0.18695 88 90 0.16905 88 92 0.14504 89 92 0.52612 89 93 0.28854 8 Singlet-A 5.4377 228.01 0.0369 0.000 88 91 0.53794 88 92 0.34991 88 93 0.11370 89 92 -0.10119 89 93 0.21759 9 Singlet-A 5.6494 219.46 0.0753 0.000 86 90 0.45493 86 91 0.21474 87 90 -0.19173 87 91 -0.16074 87 92 0.35938 89 92 -0.10222 10 Singlet-A 5.7049 217.33 0.0169 0.000 86 90 -0.37156 86 91 -0.14549 87 90 0.12591 87 92 0.53627 89 92 -0.10295 PT9829.700S 2023-02-28T06:40:14.000 -101.58897 -101.58167 -89.10349 -88.92164 -24.73532 -19.14656 -19.14585 -14.39199 -14.37013 -10.41193 -10.22721 -10.20305 -10.20165 -10.19174 -10.18511 -10.18389 -10.17853 -10.17803 -10.16143 -9.50354 -9.49658 -8.16296 -8.00466 -7.26862 -7.26174 -7.25807 -7.25776 -7.25092 -7.25082 -6.12573 -6.12534 -6.12464 -5.97006 -5.96529 -5.95658 -1.28206 -1.15715 -1.04161 -0.97716 -0.95415 -0.92316 -0.86753 -0.85919 -0.79423 -0.76681 -0.75827 -0.72750 -0.71999 -0.68733 -0.66512 -0.62629 -0.61989 -0.58757 -0.56092 -0.55472 -0.54435 -0.54233 -0.53194 -0.50280 -0.49154 -0.48331 -0.46968 -0.46411 -0.45762 -0.44155 -0.43204 -0.42908 -0.42315 -0.42014 -0.41391 -0.40720 -0.39257 -0.39057 -0.38853 -0.37237 -0.37095 -0.36677 -0.36124 -0.35722 -0.35213 -0.34836 -0.34707 -0.33742 -0.33366 -0.30632 -0.29206 -0.26946 -0.26608 -0.24796 -0.05291 -0.04579 -0.03182 -0.02263 -0.00685 0.00305 0.00392 0.01199 0.01977 0.02294 0.03019 0.03500 0.04055 0.04209 0.04741 0.05320 0.05618 0.05773 0.05964 0.06674 0.06756 0.07044 0.07245 0.07623 0.07858 0.07980 0.08471 0.08895 0.09112 0.09323 0.10108 0.10345 0.10649 0.10864 0.11292 0.11901 0.12267 0.12409 0.12744 0.13093 0.13359 0.13758 0.14099 0.14578 0.14895 0.14941 0.15527 0.16031 0.16607 0.16804 0.17273 0.17652 0.17867 0.18370 0.19135 0.19257 0.19692 0.19832 0.20050 0.20186 0.20632 0.21176 0.21566 0.21880 0.22435 0.22547 0.22924 0.23001 0.23250 0.23849 0.23992 0.24306 0.24826 0.25094 0.25502 0.26230 0.26681 0.26978 0.27280 0.27388 0.27915 0.28016 0.28388 0.28514 0.29046 0.29423 0.29860 0.30383 0.31137 0.31240 0.32223 0.32306 0.32732 0.33593 0.34011 0.34133 0.34982 0.35167 0.35605 0.36326 0.36414 0.37363 0.37788 0.38178 0.39070 0.39502 0.40202 0.41505 0.42230 0.43048 0.43743 0.44789 0.44894 0.45826 0.46141 0.46435 0.47361 0.47713 0.48015 0.49726 0.49857 0.50499 0.51006 0.52063 0.53683 0.54294 0.54575 0.55573 0.56028 0.56676 0.57179 0.57513 0.57700 0.58769 0.59683 0.60083 0.60673 0.61494 0.62456 0.63766 0.63984 0.64571 0.65601 0.66206 0.66328 0.67238 0.67707 0.69098 0.69545 0.70533 0.70733 0.71675 0.71965 0.72932 0.73872 0.73974 0.74320 0.74478 0.75773 0.77158 0.77352 0.78225 0.78603 0.80208 0.80475 0.81807 0.83204 0.83891 0.84453 0.84766 0.85292 0.86730 0.87144 0.87568 0.89420 0.89454 0.89950 0.91010 0.91423 0.91733 0.92910 0.93711 0.94560 0.95492 0.96409 0.97925 0.98335 0.99887 1.00235 1.00884 1.01936 1.03377 1.03997 1.04086 1.05043 1.05690 1.06549 1.08262 1.09120 1.10039 1.10837 1.12133 1.12982 1.13508 1.14007 1.16143 1.17246 1.18235 1.19132 1.20287 1.21011 1.21928 1.23405 1.24655 1.28003 1.30346 1.32469 1.33270 1.34666 1.36300 1.37199 1.37367 1.38440 1.40003 1.41357 1.43517 1.45791 1.46528 1.48336 1.48817 1.50466 1.52067 1.52700 1.53217 1.53571 1.53983 1.54688 1.55998 1.56276 1.57185 1.57492 1.58050 1.59779 1.60407 1.61681 1.62357 1.62804 1.65046 1.66967 1.67241 1.68851 1.70166 1.70909 1.71823 1.72999 1.73781 1.74599 1.76377 1.77203 1.78934 1.79503 1.80430 1.81212 1.82145 1.82734 1.84697 1.85257 1.85650 1.87838 1.90487 1.91816 1.93127 1.94179 1.95083 1.95886 1.98115 1.98835 2.00511 2.01135 2.02977 2.04633 2.05807 2.06915 2.08062 2.09203 2.09999 2.11563 2.12796 2.14140 2.15476 2.18380 2.20597 2.21690 2.24182 2.26201 2.26357 2.26797 2.29685 2.31879 2.33743 2.35553 2.36755 2.40975 2.43094 2.43331 2.44463 2.44754 2.45599 2.46049 2.47727 2.49866 2.52380 2.53343 2.54172 2.55333 2.56388 2.57155 2.58269 2.59052 2.59366 2.60881 2.62124 2.63726 2.64140 2.65646 2.66995 2.71403 2.72392 2.73518 2.74467 2.75149 2.76745 2.78133 2.78371 2.79954 2.81594 2.82384 2.83558 2.84807 2.85754 2.86858 2.87780 2.88837 2.89556 2.89936 2.91266 2.93542 2.94661 2.95339 2.96057 2.97145 2.97832 2.99158 3.02270 3.03712 3.04361 3.10837 3.11454 3.14578 3.19260 3.22040 3.36911 3.39129 3.45873 3.46850 3.51599 3.52363 3.60052 3.60268 3.63322 3.66881 3.74895 3.75878 3.78525 3.78807 3.79452 3.81228 3.82498 3.83935 3.87522 3.94122 3.95758 3.99115 4.03034 4.05757 4.11325 4.15592 4.17927 4.33277 4.44176 4.67353 4.67782 4.78208 4.85088 5.04750 5.07890 5.09024 5.10876 5.15216 5.32136 6.35409 6.39493 6.54381 8.04447 8.20573 9.71895 9.77637 17.33704 17.37741 17.41236 17.44792 17.47214 17.55771 23.36570 23.65403 23.93461 23.94449 23.95074 23.96740 23.99220 24.06427 24.10483 24.18831 25.87845 25.89236 25.93449 26.10288 26.39912 26.63223 35.44709 35.49846 49.87590 49.91117 66.75261 189.24086 189.32562 215.71289 215.77471 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 S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.236666 0.324988 0.562575 0.267242 0.120996 -0.208603 -0.267153 0.135143 -0.128777 -0.613314 0.110388 -0.013121 0.667026 -0.428696 -0.464109 -0.688581 -0.627255 -0.525924 -0.836641 0.178418 0.189588 0.188529 0.197818 0.193264 0.198069 0.202003 0.188482 0.164400 0.163409 0.163735 0.161647 0.187789 -0.00000 -8.8132 -2.3604 5.4386 10.6218 -126.9351 -140.1704 -138.1955 -5.9156 -0.9660 12.1287 8.1652 -5.0700 -3.0952 -5.9156 -0.9660 12.1287 -32.1133 1.5147 13.5190 -51.0315 -17.6654 13.7967 -3.8741 -4.8275 18.3426 -7.1274 -4621.0065 -2977.2331 -948.5391 8.6032 10.7438 -103.1377 90.9559 -23.9929 47.6006 -1185.5730 -920.6412 -637.6513 -10.6329 -16.3524 1.0574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-28T00:00:00.000 0 Electronic spectrum tolylfluanid CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2465.7228858 RMSD=3.364e-09 PG=C01 [X(C10H13Cl2F1N2O2S2)] 0 1.5106785971 -2.208576112 -1.405843806 0 3.9301737481 -1.6776824918 0.2183295382 0 0.125575294 2.019224871 -0.3748514601 0 1.5011847287 -0.2723467859 0.9543875037 0 2.7760833914 -0.0055413668 -1.3595800531 0 -0.3065273756 2.0036903971 -1.7709531062 0 1.4399377612 2.5574658038 -0.0391145847 0 0.1407384113 0.3725330924 0.1884252247 0 -1.0159489991 2.8435601924 0.5000299212 0 -1.1059579021 -0.3596757684 0.1263579067 0 -1.7651728104 -0.7009120538 1.307688464 0 -1.6513202746 -0.7062302833 -1.1075525472 0 -3.5494333588 -1.7312183537 0.0175595607 0 -0.7859987425 2.8602990706 1.9580377933 0 -2.4372861153 2.6800473791 0.1233669581 0 -2.9713925955 -1.3888966854 1.2479724848 0 -2.8720506595 -1.3753558153 -1.1539436872 0 -4.8506517594 -2.4879394191 -0.0352972656 0 2.42989968 -0.9769923566 -0.4779404636 0 -1.3390908367 -0.4238995324 2.2645303789 0 -1.1327169883 -0.4435596256 -2.0191540968 0 -1.3902752114 3.6688202914 2.3689998593 0 0.2600551363 3.0671605019 2.1746253588 0 -1.0856439288 1.9175781711 2.4240062237 0 -2.8754664035 1.7860825111 0.5718405941 0 -2.5391566595 2.642434464 -0.9578406863 0 -2.9621021943 3.5621711294 0.4916685865 0 -3.4796728594 -1.6515617055 2.1695460062 0 -3.2986715076 -1.6320110176 -2.117536111 0 -5.5278277787 -2.166468845 0.7597748643 0 -5.3511426289 -2.3528672357 -0.9963169693 0 -4.6754454701 -3.5609028314 0.0997796555 Gaussian 16 28-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H13Cl2FN2O2S2)] 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5107,-2.2086,-1.4058;3.9302,-1.6777,.2183;.1256,2.0192,-.3749;1.5012,-.2723,.9544;2.7761,-.0055,-1.3596;-.3065,2.0037,-1.771;1.4399,2.5575,-.0391;.1407,.3725,.1884;-1.0159,2.8436,.5;-1.106,-.3597,.1264;-1.7652,-.7009,1.3077;-1.6513,-.7062,-1.1076;-3.5494,-1.7312,.0176;-.786,2.8603,1.958;-2.4373,2.68,.1234;-2.9714,-1.3889,1.248;-2.8721,-1.3754,-1.1539;-4.8507,-2.4879,-.0353;2.4299,-.977,-.4779;-1.3391,-.4239,2.2645;-1.1327,-.4436,-2.0192;-1.3903,3.6688,2.369;.2601,3.0672,2.1746;-1.0856,1.9176,2.424;-2.8755,1.7861,.5718;-2.5392,2.6424,-.9578;-2.9621,3.5622,.4917;-3.4797,-1.6516,2.1695;-3.2987,-1.632,-2.1175;-5.5278,-2.1665,.7598;-5.3511,-2.3529,-.9963;-4.6754,-3.5609,.0998; oldchk=/home/apulgar/almacen/pesticidas/M/tolylfluanid/gaussian/water/CONF5/opt #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 tolylfluanid CONF5 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 32 32 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1004 A 890 A 890 1307 1004 89 89 2257.6048651505 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 -0.0438872547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.962051 0.000000 4.566810 5.337973 0.000000 3.052829 2.901161 2.985042 0.000000 2.541014 2.572504 3.477724 2.655371 0.000000 4.602036 5.954779 1.461524 3.984426 3.702530 0.000000 4.958640 4.919760 1.459442 2.999773 3.177722 2.521125 0.000000 3.328747 4.308607 1.740432 1.689196 3.079660 2.588413 2.552180 0.000000 5.961567 6.707095 1.657716 4.031288 5.094609 2.523098 2.530594 2.746088 0.000000 3.551459 5.206556 2.725262 2.736869 4.171770 3.134386 3.875394 1.447147 3.226213 0.000000 4.513038 5.880285 3.715510 3.313243 5.312332 4.349776 4.764834 2.457139 3.711729 1.395188 0.000000 3.513440 5.818484 3.335013 3.791852 4.489586 3.097134 4.620514 2.460643 3.948295 1.392859 2.417929 0.000000 5.278132 7.482493 5.265501 5.339915 6.699749 5.259730 6.579502 4.251157 5.251659 2.804200 2.430956 2.432963 0.000000 6.502609 6.772160 2.642110 4.006494 5.648722 3.856040 3.005847 3.190509 1.476125 3.718288 3.750195 4.781920 5.699479 0.000000 6.467113 7.716435 2.693170 4.991871 6.049028 2.930195 3.882562 3.460501 1.479463 3.318488 3.644892 3.687788 4.550531 2.474926 0.000000 5.272910 6.983923 4.882628 4.619180 6.461152 5.265460 6.057244 3.729696 4.721956 2.407730 1.389912 2.785161 1.401867 4.830715 4.255151 0.000000 4.468336 6.945847 4.595207 4.978642 5.815505 4.287256 5.941647 3.732823 4.896937 2.406213 2.782029 1.392862 1.399252 5.654804 4.273972 2.404008 0.000000 6.513291 8.821776 6.722549 6.799570 8.129152 6.620899 8.063972 5.757285 6.589113 4.310263 3.810152 3.815749 1.506184 7.007028 5.705926 2.527111 2.530627 0.000000 1.795208 1.796269 3.781251 1.846781 1.356779 4.247868 3.696618 2.739621 5.237072 3.639855 4.567639 4.138367 6.047049 5.567836 6.117598 5.685279 5.359697 7.448847 0.000000 4.977741 5.789996 3.883354 3.131550 5.499442 4.821256 4.681700 2.671032 3.727489 2.151803 1.083434 3.398256 3.412268 3.344519 3.927480 2.151515 3.865385 4.677663 4.693863 0.000000 3.237124 5.671178 3.217505 3.976016 3.988185 2.594846 4.421002 2.676024 4.143076 2.147318 3.396191 1.081186 3.412739 5.182061 4.006148 3.866330 2.154557 4.683825 3.918179 4.288698 0.000000 7.563648 7.843319 3.542272 5.088661 6.690425 4.591991 3.878689 4.238445 2.077071 4.619422 4.512371 5.594250 6.273090 1.089838 2.667728 5.416377 6.328547 7.460599 6.654501 4.094373 6.019460 0.000000 6.497478 6.309548 2.759726 3.765859 5.316249 4.125479 2.559796 3.349663 2.117181 4.219550 4.364802 5.353926 6.495350 1.088086 3.410743 5.581880 6.373807 7.865254 5.300896 3.840944 5.643825 1.767305 0.000000 6.199499 6.553574 3.051391 3.694216 5.738192 4.267566 3.585385 2.981443 2.136348 3.235040 2.926502 4.435794 5.017465 1.093452 2.775110 3.983953 5.180385 6.295399 5.399896 2.360548 5.031785 1.778391 1.787355 0.000000 6.253543 7.644565 3.155445 4.851654 6.235408 3.483602 4.426173 3.353002 2.140379 2.816717 2.821235 3.245076 3.623929 2.727885 1.091927 3.247591 3.601810 4.747340 6.073181 3.179571 3.836891 2.996711 3.747209 2.579006 0.000000 6.335154 7.867593 2.798046 5.336378 5.951886 2.460443 4.084663 3.694349 2.118018 3.498887 4.112133 3.467596 4.593572 3.409307 1.086647 4.615633 4.036324 5.702178 6.166204 4.607194 3.553564 3.666233 4.222360 3.751667 1.785040 0.000000 7.543729 8.662231 3.558833 5.902420 7.005888 3.821047 4.546330 4.460198 2.074605 4.354263 4.502489 4.742880 5.346935 2.716301 1.090514 5.008508 5.205317 6.359886 7.114621 4.654671 5.069197 2.450793 3.668743 3.155901 1.780007 1.768015 0.000000 6.164194 7.662490 5.739900 5.309217 7.368758 6.241575 6.840809 4.596648 5.391043 3.387936 2.141505 3.869871 2.154590 5.259040 4.902678 1.084730 3.389849 2.727718 6.510551 2.469467 4.951028 5.719426 6.020958 4.305216 3.838636 5.394768 5.501469 0.000000 4.895792 7.597010 5.300372 5.858671 6.334236 4.721374 6.657775 4.600565 5.665087 3.385541 3.866617 2.142639 2.152059 6.565415 4.935330 3.390113 1.084614 2.734406 5.994485 4.949949 2.472540 7.202069 7.291735 6.174357 4.369807 4.493622 5.822436 4.290946 0.000000 7.364255 9.486088 7.125193 7.282348 8.838338 7.145403 8.455977 6.237436 6.747215 4.818574 4.075002 4.543844 2.157399 7.013499 5.783181 2.716306 3.367689 1.092726 8.140775 4.779786 5.477943 7.332090 7.930464 6.259561 4.763717 5.916748 6.282686 2.539197 3.678818 0.000000 6.875545 9.384779 7.035329 7.422143 8.467213 6.710276 8.434831 6.244372 6.930788 4.822324 4.571277 4.051231 2.158831 7.532984 5.922371 3.410174 2.669508 1.091922 7.918735 5.518206 4.742021 7.954530 8.421230 6.937564 5.071390 5.732520 6.550519 3.743917 2.447326 1.774773 0.000000 6.508750 8.810066 7.376510 7.049519 8.384248 7.317908 8.651684 6.218955 7.387101 4.794768 4.255382 4.330374 2.149979 7.733871 6.630187 2.989942 3.098495 1.095533 7.582630 5.065392 5.172875 8.258971 8.520292 6.949997 5.661539 6.645576 7.336709 3.059312 3.245400 1.762554 1.765600 0.000000 C10H13Cl2FN2O2S2 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 0 334.15360319999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;5;8;9;6;7;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0S0S0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8614,-2.1978,-.8628;4.071,-1.1741,.8235;-.0118,1.9585,-.5948;1.4629,.05,1.1641;2.8975,.1131,-1.0695;-.3203,1.6919,-1.9983;1.2105,2.6803,-.2559;.116,.4235,.2155;-1.2984,2.7723,.0613;-1.0436,-.4416,.181;-1.7643,-.6764,1.3524;-1.4459,-1.0224,-1.0194;-3.3236,-2.0729,.1163;-1.1958,3.0271,1.5117;-2.6599,2.4012,-.383;-2.8882,-1.4932,1.3162;-2.5872,-1.8203,-1.0463;-4.5356,-2.9667,.0909;2.5741,-.7509,-.0746;-1.45,-.2175,2.2822;-.8798,-.8408,-1.9225;-1.9087,3.8161,1.7502;-.197,3.3764,1.7656;-1.4405,2.1356,2.0957;-3.0453,1.54,.1666;-2.6655,2.195,-1.4499;-3.2976,3.2651,-.1924;-3.4449,-1.6722,2.2299;-2.9034,-2.2602,-1.986;-5.306,-2.6083,.7781;-4.9635,-3.0291,-.9117;-4.2687,-3.9828,.4017; 0.3482644 0.2255607 0.1658269 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= 890 RedAO= T EigKep= 1.02D-06 NBF= 890 NBsUse= 888 1.00D-06 EigRej= 7.33D-07 NBFU= 888 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= 988 988 988 988 988 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2465.72654822875 -2465.84302467624 -0.116476447484 -2465.83817708323 0.004847593008 -2465.84638311013 -0.008206026895 -2465.84654770191 -0.000164591788 -2465.84656755946 -0.000019857550 -2465.84657131497 -0.000003755503 -2465.84657163950 -0.000000324537 -2465.84657167199 -0.000000032484 -2465.84657167392 -0.000000001929 -2465.84657167435 -0.000000000436 -2465.84657167408 0.000000000271 -2465.84657167427 -0.000000000195 -2465.84657167 13 2.459070651019e+03 -1.034735741068e+04 3.164871786336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322587664 LenY= 11321578644 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. PT10376.200S 2023-02-28T07:01:53.000 -101.58559 -101.57829 -89.08181 -88.91661 -24.73232 -19.14355 -19.14282 -14.38899 -14.36776 -10.40679 -10.22463 -10.20049 -10.19915 -10.19021 -10.18309 -10.18183 -10.17690 -10.17643 -10.16006 -9.50020 -9.49324 -8.13492 -7.99804 -7.26444 -7.25755 -7.25516 -7.25489 -7.24802 -7.24793 -6.09886 -6.09738 -6.09708 -5.96305 -5.95876 -5.95098 -1.27552 -1.14144 -1.02975 -0.97042 -0.94822 -0.91725 -0.86483 -0.85469 -0.78997 -0.76165 -0.75599 -0.72515 -0.71461 -0.68414 -0.65997 -0.62330 -0.61654 -0.58379 -0.55642 -0.55038 -0.54016 -0.53807 -0.52535 -0.49725 -0.48910 -0.48112 -0.46771 -0.46208 -0.45466 -0.43960 -0.43017 -0.42586 -0.42162 -0.41806 -0.41091 -0.40611 -0.39023 -0.38899 -0.38755 -0.37092 -0.36878 -0.36519 -0.35956 -0.35557 -0.35070 -0.34682 -0.34532 -0.33625 -0.33171 -0.30463 -0.28941 -0.26794 -0.26549 -0.24702 -0.05281 -0.04491 -0.03008 -0.02260 -0.00648 0.00186 0.00333 0.01159 0.01894 0.02221 0.03010 0.03431 0.03924 0.04092 0.04659 0.05239 0.05424 0.05675 0.05936 0.06524 0.06664 0.06862 0.07063 0.07555 0.07669 0.08051 0.08334 0.08680 0.08875 0.09083 0.09866 0.10212 0.10484 0.10804 0.10878 0.11650 0.12012 0.12189 0.12548 0.12745 0.13002 0.13538 0.13762 0.14297 0.14452 0.14595 0.15208 0.15466 0.16154 0.16360 0.16755 0.17082 0.17312 0.17659 0.18400 0.18797 0.19185 0.19286 0.19408 0.19740 0.19921 0.20715 0.21022 0.21115 0.21324 0.21591 0.22004 0.22297 0.22573 0.22807 0.23054 0.23284 0.23517 0.24165 0.24372 0.24814 0.25430 0.25499 0.25775 0.26132 0.26498 0.26551 0.26868 0.27428 0.27762 0.27894 0.28178 0.28655 0.29121 0.29393 0.29601 0.30484 0.30749 0.30916 0.30997 0.31724 0.32389 0.32788 0.32865 0.32997 0.33195 0.33602 0.33860 0.34354 0.34718 0.35140 0.35535 0.35709 0.35944 0.36507 0.36786 0.37212 0.37469 0.37868 0.38061 0.39068 0.39319 0.39783 0.40645 0.41361 0.41597 0.41860 0.41953 0.42733 0.43259 0.43513 0.44042 0.44441 0.44459 0.45355 0.45606 0.46044 0.46639 0.47163 0.47694 0.48394 0.48811 0.48861 0.49282 0.50044 0.50210 0.50750 0.50860 0.51501 0.51840 0.52144 0.52852 0.53333 0.53914 0.54647 0.54973 0.55270 0.56012 0.56098 0.56380 0.56712 0.57153 0.57589 0.58331 0.58488 0.58769 0.59140 0.59697 0.60235 0.60683 0.60971 0.61342 0.62025 0.62633 0.62676 0.63224 0.64249 0.64415 0.64570 0.65120 0.65443 0.66007 0.67137 0.67496 0.67899 0.69262 0.69856 0.70479 0.70797 0.71665 0.72587 0.72840 0.72854 0.73585 0.74569 0.74711 0.75132 0.75947 0.76754 0.76824 0.77930 0.78377 0.79343 0.80115 0.80732 0.81254 0.82343 0.82439 0.82821 0.83493 0.83805 0.84640 0.84921 0.85867 0.86524 0.87342 0.88082 0.88949 0.89163 0.90342 0.90417 0.91134 0.91743 0.92097 0.92577 0.93174 0.93371 0.94389 0.94449 0.94791 0.96626 0.97440 0.97856 0.98344 0.98544 0.99869 1.00638 1.01802 1.01818 1.02901 1.03401 1.03967 1.05185 1.05368 1.06314 1.06629 1.07439 1.07908 1.08917 1.09352 1.09607 1.10937 1.11228 1.12105 1.12264 1.12465 1.13491 1.13748 1.14198 1.14870 1.15189 1.15447 1.15625 1.16406 1.16764 1.17315 1.17807 1.17993 1.18500 1.19161 1.20001 1.20244 1.20548 1.20784 1.21406 1.21606 1.21875 1.22602 1.22904 1.23507 1.24259 1.24465 1.24890 1.25142 1.25410 1.26173 1.26519 1.27243 1.27698 1.28398 1.28722 1.29540 1.30033 1.30561 1.31073 1.31478 1.31742 1.32999 1.33199 1.33772 1.34220 1.34864 1.35270 1.35841 1.36289 1.36773 1.37425 1.38519 1.38614 1.39085 1.39707 1.40469 1.40887 1.41695 1.42647 1.42809 1.43695 1.44361 1.44700 1.45016 1.46462 1.46806 1.47091 1.47710 1.48750 1.49953 1.50231 1.51190 1.52450 1.53418 1.53803 1.54935 1.56723 1.57197 1.57390 1.58420 1.59607 1.60804 1.61391 1.62178 1.62776 1.63273 1.63936 1.66163 1.66977 1.67500 1.67827 1.68558 1.69609 1.70031 1.71695 1.72004 1.72892 1.73848 1.75560 1.75992 1.76566 1.77333 1.78367 1.78942 1.80317 1.81278 1.81958 1.83246 1.85756 1.86603 1.87237 1.88684 1.89436 1.90303 1.91485 1.92286 1.92918 1.94360 1.94714 1.95425 1.97919 1.98290 1.99480 1.99895 2.00190 2.01524 2.02320 2.03344 2.04677 2.05345 2.05982 2.06886 2.07428 2.08447 2.08963 2.09277 2.09570 2.10989 2.11315 2.11945 2.12401 2.13297 2.14634 2.14871 2.16744 2.17377 2.17579 2.20041 2.20801 2.21164 2.21843 2.22204 2.23245 2.24524 2.27031 2.27775 2.28076 2.29028 2.29486 2.30156 2.31151 2.31484 2.33363 2.33849 2.35686 2.36424 2.36766 2.38785 2.40703 2.41556 2.43188 2.43708 2.45398 2.45834 2.47605 2.48311 2.49295 2.50817 2.51170 2.52916 2.54145 2.56151 2.59761 2.60468 2.62187 2.63504 2.65278 2.67880 2.69372 2.69892 2.70457 2.70965 2.72323 2.72846 2.73672 2.75414 2.76791 2.78147 2.80257 2.80387 2.81799 2.83211 2.84053 2.85097 2.85676 2.86815 2.88113 2.88174 2.90685 2.91821 2.92081 2.92472 2.93452 2.94859 2.95495 2.96675 2.97911 2.98823 2.99715 3.00429 3.00998 3.02575 3.03283 3.05114 3.06959 3.08722 3.11480 3.12367 3.13780 3.14413 3.15907 3.16475 3.17692 3.18790 3.19359 3.20618 3.22601 3.23958 3.24362 3.26420 3.27309 3.27733 3.29049 3.29532 3.30789 3.31325 3.31524 3.32262 3.33599 3.35365 3.36378 3.36918 3.38064 3.38280 3.39308 3.40157 3.41827 3.42513 3.43001 3.44098 3.46790 3.47168 3.48891 3.49550 3.50304 3.52262 3.53044 3.53764 3.54444 3.55040 3.56331 3.57860 3.58725 3.60162 3.61375 3.62033 3.63504 3.64093 3.64810 3.64989 3.66884 3.67463 3.69742 3.70833 3.72338 3.72587 3.73565 3.74430 3.75416 3.76249 3.78382 3.79792 3.81204 3.81677 3.83987 3.85919 3.86765 3.91574 3.93280 3.94266 3.95731 3.96315 3.97430 3.98446 4.00524 4.02017 4.07670 4.09295 4.11218 4.14071 4.16020 4.17354 4.18431 4.21365 4.22928 4.25525 4.26742 4.29282 4.30942 4.32288 4.33046 4.33591 4.33939 4.34942 4.35479 4.36053 4.37431 4.38390 4.39465 4.40341 4.42549 4.43001 4.43104 4.45512 4.47361 4.48125 4.49546 4.50196 4.52639 4.53730 4.54401 4.56968 4.57173 4.57920 4.59547 4.60060 4.60873 4.62281 4.63558 4.66274 4.67978 4.69179 4.70443 4.72214 4.73343 4.73867 4.75621 4.76171 4.77949 4.80450 4.82056 4.82956 4.83856 4.86447 4.87134 4.88301 4.91847 4.94235 4.95079 4.97165 4.98998 5.00095 5.03156 5.04538 5.06000 5.06585 5.08114 5.09760 5.12109 5.13212 5.14266 5.14393 5.15595 5.16592 5.19435 5.20020 5.21356 5.22892 5.23981 5.25245 5.26304 5.28258 5.28944 5.31229 5.31780 5.35532 5.38132 5.40664 5.43051 5.43942 5.47122 5.55079 5.62574 5.64787 5.66647 5.71555 5.74324 5.75334 5.77739 5.78583 5.79065 5.79990 5.81065 5.82652 5.83526 5.83696 5.87032 5.89717 5.90579 5.98230 5.99949 6.01667 6.08132 6.17576 6.24077 6.52978 6.54586 6.58739 6.59473 6.60452 6.61303 6.68471 6.70257 6.71348 6.79927 6.89927 6.90969 7.11756 7.15502 7.18875 7.19519 7.20870 7.26425 7.30113 7.31715 7.33274 7.33440 7.34031 7.34426 7.35590 7.36064 7.38569 7.40096 7.40358 7.43012 7.46942 7.48206 7.49520 7.54707 7.57021 7.63188 7.64288 7.68888 7.76713 7.79045 7.80569 7.83975 7.87255 7.90520 7.93237 7.95132 7.96195 7.97151 7.99321 8.01387 8.06379 8.07846 8.09390 8.11737 8.15658 8.17109 8.27698 8.33810 8.34571 8.46053 8.50460 8.52212 8.66512 9.17930 9.38202 9.95625 10.01313 10.36441 10.42324 10.49215 10.53214 10.56585 10.66703 10.74043 10.94980 11.05882 11.17470 14.35064 14.36155 14.37838 14.39978 14.44731 14.46336 14.49511 14.51588 14.66290 14.78338 17.52049 17.81789 17.87592 17.92531 17.98152 18.24087 19.31550 19.33115 19.40493 19.41903 19.64773 23.85789 24.06098 24.33696 24.34043 24.43480 24.95454 25.00160 25.35891 25.42776 25.79187 26.06289 26.12416 26.41925 26.53629 27.81668 28.07293 35.84595 35.89546 50.07681 50.17410 66.96905 189.65570 190.26938 215.99352 216.05361 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 S S F O O N N C C C C C C C C C C H H H H H H H H H H H H H -0.320056 -0.319847 0.678490 -0.148442 -0.190508 -0.625211 -0.662514 0.315570 -0.461017 0.401792 -0.411188 -0.187727 0.551486 -0.096022 -0.202715 -0.365218 -0.403027 -0.632187 0.867805 0.165934 0.156166 0.163655 0.180086 0.199520 0.213751 0.180107 0.163829 0.149658 0.149062 0.157914 0.149989 0.180862 -0.00000 -8.6194 -2.1595 5.1814 10.2861 -126.3862 -139.0633 -137.3615 -5.7186 -1.0587 11.8240 7.8841 -4.7930 -3.0912 -5.7186 -1.0587 11.8240 -26.4848 5.1335 11.1356 -48.3614 -15.7574 12.4566 -2.9144 -3.7645 17.4120 -6.7604 -4608.7128 -2958.7625 -943.8464 4.1927 9.0962 -104.0655 87.1296 -23.9117 43.8757 -1184.5585 -919.1365 -636.0331 -11.3408 -15.4659 0.3270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-28T00:00:00.000 0 Single Point tolylfluanid CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2465.8465717 RMSD=1.704e-09 Dipole=-3.3143868,-0.8192198,2.1727593 Quadrupole=4.8143042,-5.3192797,0.5049755,-4.448957,-1.0137592,8.6867577 PG=C01 [X(C10H13Cl2F1N2O2S2)] 0 1.5106785971 -2.208576112 -1.405843806 0 3.9301737481 -1.6776824918 0.2183295382 0 0.125575294 2.019224871 -0.3748514601 0 1.5011847287 -0.2723467859 0.9543875037 0 2.7760833914 -0.0055413668 -1.3595800531 0 -0.3065273756 2.0036903971 -1.7709531062 0 1.4399377612 2.5574658038 -0.0391145847 0 0.1407384113 0.3725330924 0.1884252247 0 -1.0159489991 2.8435601924 0.5000299212 0 -1.1059579021 -0.3596757684 0.1263579067 0 -1.7651728104 -0.7009120538 1.307688464 0 -1.6513202746 -0.7062302833 -1.1075525472 0 -3.5494333588 -1.7312183537 0.0175595607 0 -0.7859987425 2.8602990706 1.9580377933 0 -2.4372861153 2.6800473791 0.1233669581 0 -2.9713925955 -1.3888966854 1.2479724848 0 -2.8720506595 -1.3753558153 -1.1539436872 0 -4.8506517594 -2.4879394191 -0.0352972656 0 2.42989968 -0.9769923566 -0.4779404636 0 -1.3390908367 -0.4238995324 2.2645303789 0 -1.1327169883 -0.4435596256 -2.0191540968 0 -1.3902752114 3.6688202914 2.3689998593 0 0.2600551363 3.0671605019 2.1746253588 0 -1.0856439288 1.9175781711 2.4240062237 0 -2.8754664035 1.7860825111 0.5718405941 0 -2.5391566595 2.642434464 -0.9578406863 0 -2.9621021943 3.5621711294 0.4916685865 0 -3.4796728594 -1.6515617055 2.1695460062 0 -3.2986715076 -1.6320110176 -2.117536111 0 -5.5278277787 -2.166468845 0.7597748643 0 -5.3511426289 -2.3528672357 -0.9963169693 0 -4.6754454701 -3.5609028314 0.0997796555