Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Thiamethoxam/ CONF32 octanol EM64L-G16RevC.01 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 75 75 472 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C8H10ClN5O3S)] C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 281.63529999999986 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4996,-1.366,-1.293;-1.7175,-1.0221,-.3194;1.6266,3.0133,.4163;3.9153,-.8863,.6946;3.0367,-2.7443,.0908;.7146,.9182,.7162;2.4538,1.1447,-.7497;1.789,-.9857,.0503;-3.762,-.0318,.8608;2.9643,-1.54,.2746;.4179,2.3127,.471;1.7136,.3569,.0238;-.1044,.1812,1.6588;2.3791,2.603,-.6738;-1.4641,-.0895,1.1111;3.3783,.652,-1.75;-2.662,.3405,1.5807;-3.405,-.7346,-.1502;-.1569,2.4336,-.4553;-.167,2.7017,1.302;-.2099,.7739,2.5697;.4053,-.7406,1.9297;3.3877,2.9987,-.5465;1.9703,2.9749,-1.6219;4.4049,.6487,-1.3856;3.3228,1.309,-2.6186;3.1031,-.3454,-2.0831;-2.7849,.9478,2.4667; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097000/Gau-22678.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097000/" chk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CONF32 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Thiamethoxam/ CONF32 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7038 1.7264 1.7202 1.3981 1.3867 1.2281 1.2204 1.4467 1.3388 1.4499 1.3292 1.4622 1.4484 1.3187 1.3451 1.3664 1.282 1.0968 1.0881 1.4906 1.0918 1.0877 1.0909 1.0974 1.3566 1.0894 1.0904 1.087 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.4059 110.5924 117.997 118.9655 123.0023 122.1694 123.7627 114.0585 118.2189 109.9156 122.0627 121.6448 116.2336 108.2003 111.3942 108.3926 110.9054 108.9878 108.8982 117.9094 116.7449 124.8829 111.6358 108.7249 109.1435 108.4816 111.4087 107.3139 111.3217 107.619 112.1273 108.702 108.1891 108.8042 122.4423 109.1747 128.3668 111.8139 108.2216 111.2296 108.4348 109.7744 107.2047 116.2417 119.5583 124.1995 120.1536 123.5863 116.2597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 -178.3398 0.3087 179.3047 -0.4811 65.194 -56.9622 -176.7543 -48.1817 -167.2012 73.1803 177.2522 -44.1403 78.315 -161.8111 137.9519 -99.5928 20.2812 6.357 -166.2243 -175.8257 11.5929 71.8893 -47.7499 -164.5128 -105.9078 134.453 17.6901 11.7946 -176.2858 -167.0229 4.8968 9.4056 127.7761 -114.2265 -171.671 -53.3005 64.6969 -99.0778 141.5578 24.0444 82.0184 -37.346 -154.8594 13.5241 -169.2113 -133.3864 54.609 -0.2324 179.5255 -179.2859 0.4918 61.1104 -117.2615 -179.1069 2.5212 -61.1964 120.4317 -0.1166 -179.862 178.4287 -1.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 472 A 759 490 1645.3563652490 28 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= 472 RedAO= T EigKep= 3.41D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Berny optimization. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00336 0.00517 0.01054 0.01169 0.01334 0.01534 0.01911 0.02134 0.02213 0.02434 0.02634 0.02650 0.03130 0.03276 0.04768 0.05692 0.05928 0.06689 0.06788 0.07556 0.07749 0.07814 0.07935 0.08022 0.10186 0.11248 0.11526 0.11724 0.12430 0.13349 0.15695 0.16013 0.16064 0.16380 0.19272 0.21499 0.22240 0.23128 0.23506 0.24380 0.24858 0.24980 0.25279 0.25491 0.26676 0.27765 0.29507 0.32132 0.33059 0.33959 0.34032 0.34242 0.34681 0.34761 0.34880 0.34945 0.35039 0.35148 0.35440 0.35614 0.35837 0.36151 0.38129 0.38216 0.39527 0.42298 0.44904 0.46742 0.50316 0.51581 0.52996 0.58609 0.63699 0.68859 0.72504 0.93042 0.97236 -4.52259410e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.28007 3.31241 3.29954 2.68176 2.65383 2.36259 2.35108 2.75377 2.54636 2.77553 2.52669 2.79564 2.76124 2.52405 2.57426 2.60793 2.43764 2.07132 2.05408 2.83179 2.06317 2.05721 2.06229 2.07302 2.57389 2.06291 2.06325 2.05783 2.04454 1.53415 1.92526 2.04574 2.10196 2.13529 2.13008 2.15444 1.99828 2.05537 1.91820 2.12014 2.13085 2.03103 1.88774 1.92443 1.88552 1.92955 1.91078 1.92489 2.06633 2.03273 2.17621 1.97114 1.88055 1.89368 1.89228 1.94122 1.88204 1.94582 1.87006 1.94642 1.89677 1.88389 1.92057 2.14863 1.90665 2.22788 1.93413 1.88745 1.92552 1.91116 1.91414 1.89070 2.03444 2.08038 2.16836 2.10393 2.14791 2.03135 -3.13448 0.00048 3.13744 -0.00138 1.14654 -0.96523 -3.06991 -0.79925 -2.87254 1.30795 3.09069 -0.80955 1.29904 -2.86012 2.31117 -1.86343 0.26060 0.12651 -2.88654 -2.99378 0.27635 1.44724 -0.64220 -2.67546 -1.71633 2.47742 0.44416 0.24134 -3.04026 -2.93209 0.06949 0.10494 2.16222 -2.03848 -3.00746 -0.95018 1.13231 -1.65550 2.53281 0.46789 1.45644 -0.63844 -2.70336 0.26179 -2.93105 -2.35932 0.91984 -0.00142 -3.13890 -3.13693 0.00182 1.23058 -1.90310 -2.96994 0.17957 -0.90349 2.24601 0.00041 3.13766 3.13498 -0.01096 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 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 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00005 0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 -0.00002 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00007 0.00008 0.00012 -0.00014 -0.00015 -0.00014 0.00003 0.00003 0.00002 -0.00001 -0.00070 -0.00071 -0.00075 -0.00005 -0.00013 0.00070 0.00061 0.00039 0.00041 0.00042 -0.00038 -0.00036 -0.00035 -0.00005 0.00004 0.00025 0.00034 0.00015 0.00019 0.00015 -0.00012 -0.00008 -0.00012 -0.00034 -0.00031 -0.00032 -0.00006 -0.00004 -0.00004 -0.00015 -0.00012 -0.00006 -0.00015 0.00005 0.00001 0.00002 -0.00006 -0.00052 -0.00054 -0.00050 -0.00053 -0.00056 -0.00059 -0.00001 0.00002 0.00001 0.00005 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00006 -0.00002 -0.00004 0.00005 -0.00004 -0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00006 -0.00000 -0.00006 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00008 0.00005 0.00011 -0.00011 -0.00000 0.00002 0.00003 -0.00012 -0.00011 -0.00011 -0.00012 0.00015 0.00012 0.00012 -0.00014 -0.00017 -0.00018 -0.00018 -0.00013 0.00013 0.00017 0.00034 0.00032 0.00034 0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00011 -0.00015 0.00012 0.00011 0.00011 0.00025 0.00023 0.00024 0.00029 0.00028 0.00025 0.00016 0.00016 0.00012 0.00006 -0.00006 0.00015 0.00019 -0.00009 0.00001 -0.00009 0.00013 0.00012 0.00016 0.00013 0.00017 0.00014 0.00018 0.00001 -0.00009 -0.00003 -0.00013 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00008 -0.00000 0.00010 -0.00011 -0.00002 -0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00004 0.00004 -0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00003 0.00008 -0.00000 -0.00008 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00008 -0.00006 0.00007 0.00010 0.00014 -0.00026 -0.00026 -0.00025 -0.00009 0.00018 0.00015 0.00010 -0.00084 -0.00088 -0.00093 -0.00022 -0.00027 0.00083 0.00078 0.00073 0.00073 0.00076 -0.00035 -0.00035 -0.00032 -0.00002 0.00003 0.00014 0.00019 0.00028 0.00030 0.00026 0.00013 0.00015 0.00012 -0.00005 -0.00003 -0.00007 0.00010 0.00012 0.00008 -0.00009 -0.00018 0.00009 0.00004 -0.00004 0.00002 -0.00007 0.00007 -0.00040 -0.00038 -0.00038 -0.00036 -0.00042 -0.00040 0.00000 -0.00007 -0.00001 -0.00009 3.28010 3.31239 3.29953 2.68177 2.65379 2.36260 2.35111 2.75375 2.54638 2.77554 2.52668 2.79565 2.76123 2.52404 2.57427 2.60794 2.43765 2.07130 2.05409 2.83179 2.06317 2.05722 2.06229 2.07303 2.57390 2.06291 2.06326 2.05783 2.04454 1.53414 1.92518 2.04573 2.10206 2.13518 2.13005 2.15442 1.99833 2.05535 1.91816 2.12012 2.13087 2.03102 1.88778 1.92439 1.88556 1.92952 1.91081 1.92486 2.06635 2.03269 2.17623 1.97116 1.88056 1.89367 1.89226 1.94123 1.88201 1.94581 1.87009 1.94643 1.89676 1.88390 1.92054 2.14871 1.90665 2.22781 1.93411 1.88747 1.92553 1.91114 1.91414 1.89071 2.03445 2.08036 2.16837 2.10392 2.14789 2.03138 -3.13444 0.00050 3.13752 -0.00144 1.14660 -0.96513 -3.06977 -0.79951 -2.87280 1.30770 3.09059 -0.80936 1.29919 -2.86001 2.31033 -1.86431 0.25967 0.12629 -2.88681 -2.99295 0.27713 1.44797 -0.64146 -2.67470 -1.71668 2.47707 0.44384 0.24132 -3.04024 -2.93195 0.06968 0.10522 2.16252 -2.03821 -3.00733 -0.95003 1.13242 -1.65555 2.53278 0.46782 1.45654 -0.63832 -2.70328 0.26170 -2.93123 -2.35923 0.91989 -0.00147 -3.13887 -3.13700 0.00188 1.23018 -1.90348 -2.97032 0.17921 -0.90391 2.24561 0.00041 3.13759 3.13497 -0.01104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001542 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.251112e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7357 1.7528 1.746 1.4191 1.4043 1.2502 1.2441 1.4572 1.3475 1.4687 1.3371 1.4794 1.4612 1.3357 1.3622 1.3801 1.2899 1.0961 1.087 1.4985 1.0918 1.0886 1.0913 1.097 1.362 1.0916 1.0918 1.089 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 87.9002 110.3095 117.2121 120.4336 122.343 122.0444 123.44 114.493 117.7641 109.9047 121.4749 122.0885 116.3696 108.1594 110.2618 108.0324 110.5552 109.4796 110.2882 118.392 116.4666 124.6875 112.938 107.7473 108.4998 108.4198 111.2234 107.8331 111.4872 107.1467 111.5216 108.6767 107.9387 110.0407 123.1075 109.243 127.6483 110.8176 108.1427 110.3242 109.5015 109.6723 108.3289 116.5645 119.1969 124.2381 120.5463 123.0659 116.3876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 -179.5925 0.0273 179.7623 -0.079 65.6916 -55.3037 -175.8931 -45.7937 -164.5843 74.9399 177.0832 -46.3836 74.4294 -163.8727 132.4204 -106.7666 14.9313 7.2487 -165.3867 -171.5307 15.8339 82.9205 -36.7952 -153.2925 -98.3385 141.9458 25.4485 13.8276 -174.1943 -167.9965 3.9817 6.0126 123.886 -116.7962 -172.3148 -54.4415 64.8763 -94.853 145.1193 26.808 83.4481 -36.5797 -154.891 14.9995 -167.9367 -135.1791 52.7031 -0.0815 -179.8455 -179.7329 0.104 70.5073 -109.0394 -170.1648 10.2885 -51.7662 128.6871 0.0236 179.7744 179.6214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0307365565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4996,-1.366,-1.293;-1.7175,-1.0221,-.3194;1.6266,3.0133,.4163;3.9153,-.8863,.6946;3.0367,-2.7443,.0908;.7146,.9182,.7162;2.4538,1.1447,-.7497;1.789,-.9857,.0503;-3.762,-.0318,.8608;2.9643,-1.54,.2746;.4179,2.3127,.471;1.7136,.357,.0238;-.1044,.1812,1.6588;2.3791,2.603,-.6738;-1.4641,-.0895,1.1111;3.3783,.652,-1.75;-2.662,.3405,1.5807;-3.405,-.7346,-.1502;-.1569,2.4336,-.4553;-.167,2.7017,1.302;-.2099,.7739,2.5697;.4053,-.7406,1.9297;3.3877,2.9987,-.5465;1.9703,2.9749,-1.6219;4.4049,.6487,-1.3856;3.3228,1.309,-2.6186;3.1031,-.3454,-2.0831;-2.7849,.9478,2.4667; 0.000000 2.967550 0.000000 7.721958 5.292262 0.000000 8.659748 5.724938 4.530135 0.000000 7.785207 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4.580241 0.000000 7.341196 4.662480 6.006020 2.176058 0.000000 6.207792 3.439616 2.329480 3.729527 4.443144 0.000000 7.624473 4.898480 2.383858 2.904474 4.049504 2.305824 0.000000 6.256760 3.314263 4.060436 2.263024 2.192731 2.303810 2.390935 0.000000 2.668325 2.591262 6.424324 7.628336 7.128502 4.616402 6.570814 5.524723 0.000000 7.347089 4.450646 4.793418 1.250227 1.244137 3.399489 2.927098 1.335671 6.745580 0.000000 6.821927 4.422864 1.419128 4.799871 5.767752 1.457231 2.656915 3.618634 5.012969 4.660249 0.000000 6.650490 3.766358 2.711768 2.654892 3.418803 1.347475 1.337067 1.362241 5.521036 2.309737 2.394796 0.000000 5.589939 2.861377 3.565659 4.294703 4.627064 1.468746 3.671250 2.761308 3.773427 3.806184 2.539495 2.467891 0.000000 8.406584 5.832637 1.404345 4.057687 5.481348 2.779117 1.479389 3.743799 7.045448 4.307402 2.317235 2.464821 4.218368 0.000000 4.136889 1.752850 4.587061 5.374080 5.182961 2.473527 4.552058 3.413670 2.332582 4.609272 3.293165 3.368873 1.498517 5.159640 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7.402305 7.679261 4.237939 5.466231 6.348683 5.837179 2.710376 2.396547 1.783128 0.000000 7.735265 5.211917 4.472047 2.939490 3.228458 3.903999 2.103858 2.594400 7.391359 2.629844 4.563837 2.625030 4.986581 3.370581 5.547795 1.088957 6.771719 6.771012 4.524976 5.615543 5.866668 4.919441 3.726129 3.561630 1.782661 1.767961 0.000000 4.776411 3.604696 5.268431 7.189008 7.274617 3.839178 6.075983 5.433610 2.128811 6.605369 3.960114 5.070873 2.900844 6.234188 2.164242 7.393739 1.081923 3.187875 4.152936 3.348854 2.585509 3.718714 7.134322 6.556062 8.069674 7.892917 7.429403 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8269,-.772,1.0622;1.9851,-.7568,.0296;-2.5297,2.6313,.0191;-3.336,-1.7654,-.9796;-1.8733,-3.3132,-.5325;-.9147,1.0248,-.4683;-2.7035,.4026,.8469;-1.2887,-1.2298,-.1779;3.7003,1.1298,-.4326;-2.2115,-2.1162,-.5608;-1.133,2.38,.0209;-1.6934,.0518,.0441;.0992,.7596,-1.4973;-3.1756,1.8009,.9494;1.4804,.6181,-.9335;-3.4546,-.5515,1.6598;2.5221,1.4869,-1.0562;3.5553,-.005,.1634;-.7282,2.4936,1.0332;-.6626,3.0896,-.6549;.0952,1.6009,-2.1931;-.1941,-.1313,-2.0498;-4.2419,1.8276,.7186;-3.005,2.1404,1.9785;-4.3582,-.8765,1.1408;-3.7285,-.0595,2.5952;-2.8363,-1.4162,1.896;2.4772,2.4174,-1.6063; 0.5736613 0.2004226 0.1687193 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= 484 481 481 484 484 MxSgAt= 28 MxSgA2= 28. 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= 472 RedAO= T EigKep= 3.70D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 -1.25301480e-02 3.85063575e+00 1.29148470e+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 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011402653 -0.005931633 -0.010522787 0.010766260 -0.008353038 -0.009952885 0.002835614 0.011444624 0.006946748 0.024973696 0.015447389 0.010235505 0.003957512 -0.033454699 -0.004797333 -0.001132182 0.000622797 0.002573094 0.003984727 -0.001426235 -0.003338084 -0.014627146 -0.004618953 -0.003746420 -0.011021838 0.004644213 0.005770462 -0.010817074 0.008280969 -0.003329124 -0.012545470 0.002187298 0.001861095 -0.001598300 0.004547842 -0.000132844 -0.002085382 -0.003115770 0.008507056 0.007279135 0.004957062 -0.008060804 0.003954806 0.001483941 0.005456430 0.004063973 -0.002470776 -0.006500592 0.001606893 0.005874454 0.008269807 -0.000122681 -0.001111325 -0.001726729 0.001351669 0.000027323 -0.001609996 0.000702929 0.000278165 0.000427378 -0.000125553 0.001022811 0.000641378 0.000790490 -0.000563414 -0.000873099 0.000677345 0.000331322 0.001090719 -0.001666717 0.000407724 -0.000314184 0.001184864 -0.000675623 0.002421854 -0.000333297 0.001486559 -0.001118599 -0.000631303 -0.001781766 0.001310353 -0.000020317 0.000458739 0.000511600 0.033454699 0.007073492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1668.87375511297 -1668.87375732576 -0.000002212783 -1668.87375731543 0.000000010325 -1668.87375736206 -0.000000046625 -1668.87375736534 -0.000000003281 -1668.87375736591 -0.000000000575 -1668.87375736593 -0.000000000016 -1668.87375736589 0.000000000040 -1668.87375737 8 1.664160019344e+03 -7.194063110960e+03 2.230602699946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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) PT62984.700S 2023-05-19T15:39:28.000 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.523798 0.061641 -0.167444 -0.164697 -0.169733 0.129680 -0.142653 -0.018317 -0.033655 -0.194008 -0.113181 -0.382759 -0.941983 -0.068714 0.669823 -0.261789 -0.208365 -0.588757 0.210666 0.207668 0.224125 0.243330 0.214461 0.199680 0.213180 0.179529 0.204120 0.174356 -0.00000 -101.58196 -88.90479 -19.16760 -19.14332 -19.14104 -14.56653 -14.38294 -14.37741 -14.34497 -14.33922 -10.32252 -10.30104 -10.27724 -10.27547 -10.23787 -10.22717 -10.22014 -10.21074 -9.49628 -7.99057 -7.26116 -7.25100 -7.25058 -5.95349 -5.94978 -5.94634 -1.23111 -1.10496 -1.04223 -1.02541 -1.00049 -0.96269 -0.93873 -0.88286 -0.83517 -0.78080 -0.76539 -0.74386 -0.72651 -0.69413 -0.65114 -0.60343 -0.58884 -0.57568 -0.56949 -0.55591 -0.53626 -0.52615 -0.51788 -0.51653 -0.51067 -0.49055 -0.47710 -0.46359 -0.46108 -0.45328 -0.44333 -0.42869 -0.41571 -0.41181 -0.40557 -0.37706 -0.36795 -0.35843 -0.34814 -0.34123 -0.31968 -0.31366 -0.31046 -0.30961 -0.30402 -0.28550 -0.27255 -0.26726 -0.25761 -0.07062 -0.05098 -0.01320 -0.00709 -0.00397 0.00493 0.01154 0.01695 0.01887 0.02674 0.03390 0.03608 0.04235 0.04768 0.05335 0.05507 0.05960 0.06136 0.06675 0.07363 0.07846 0.07897 0.08523 0.08983 0.09078 0.10083 0.10382 0.10877 0.11296 0.11695 0.12349 0.12544 0.13208 0.13278 0.13583 0.13875 0.14610 0.15051 0.15484 0.15680 0.16015 0.16282 0.16446 0.16575 0.16954 0.17632 0.17942 0.18479 0.18774 0.19091 0.19395 0.20184 0.20439 0.20895 0.21059 0.21434 0.21915 0.22174 0.22698 0.23042 0.23403 0.23554 0.24028 0.24204 0.24410 0.24951 0.25224 0.26056 0.26316 0.26913 0.27323 0.27680 0.27953 0.28211 0.28930 0.29638 0.29826 0.30054 0.30266 0.30565 0.31284 0.31775 0.32032 0.32579 0.33055 0.33504 0.34213 0.34340 0.34496 0.34827 0.35225 0.36168 0.36475 0.37188 0.37738 0.38302 0.38707 0.39680 0.39892 0.40551 0.41299 0.42640 0.42668 0.44557 0.45034 0.45931 0.46696 0.47212 0.47515 0.48630 0.49115 0.51008 0.51596 0.52138 0.53879 0.55318 0.55583 0.55831 0.57270 0.58329 0.59131 0.59633 0.61756 0.62838 0.63076 0.64015 0.64990 0.66257 0.66996 0.67100 0.68049 0.68689 0.69610 0.69806 0.70955 0.71174 0.71827 0.71951 0.73343 0.74210 0.74804 0.75941 0.76379 0.77504 0.78253 0.79575 0.81302 0.83768 0.84245 0.84537 0.85011 0.85435 0.86826 0.87854 0.87949 0.89584 0.90161 0.90329 0.90616 0.91557 0.92304 0.93103 0.93761 0.94762 0.95300 0.95984 0.96137 0.97971 0.98746 1.00648 1.02059 1.03295 1.04018 1.04243 1.06989 1.07891 1.09186 1.11104 1.12009 1.14293 1.15086 1.16525 1.16905 1.18833 1.19107 1.19949 1.21090 1.21638 1.22092 1.23137 1.24433 1.25845 1.26953 1.28700 1.29432 1.32725 1.33847 1.35790 1.36032 1.37507 1.40793 1.41692 1.42301 1.44863 1.46412 1.46840 1.48327 1.49864 1.51637 1.53380 1.54264 1.55313 1.55637 1.58284 1.58686 1.59728 1.61052 1.63241 1.63711 1.65085 1.65765 1.67239 1.67686 1.69077 1.70134 1.70625 1.71739 1.73130 1.73692 1.74105 1.76953 1.78357 1.79092 1.79501 1.80370 1.82176 1.82486 1.82929 1.84039 1.85540 1.88431 1.89425 1.90792 1.91359 1.94178 1.95715 1.96177 1.96990 2.00450 2.01167 2.01707 2.05224 2.05476 2.09482 2.11478 2.11809 2.14034 2.16897 2.17500 2.18940 2.19703 2.22099 2.22861 2.24765 2.27159 2.27675 2.31348 2.36579 2.36820 2.38742 2.39579 2.41474 2.42942 2.44219 2.44357 2.45461 2.47707 2.47933 2.49674 2.50724 2.54002 2.54445 2.56814 2.58206 2.58755 2.60360 2.61892 2.65165 2.66261 2.67094 2.68571 2.71466 2.72682 2.73011 2.73577 2.74763 2.78606 2.80867 2.81466 2.82505 2.84321 2.85597 2.86129 2.86886 2.87807 2.88491 2.90270 2.91215 2.94944 2.95664 2.97691 2.98550 3.00870 3.02098 3.03612 3.04351 3.05230 3.08976 3.15233 3.15687 3.17313 3.20922 3.24670 3.27027 3.28948 3.29715 3.34480 3.40890 3.49858 3.51891 3.55190 3.55666 3.62316 3.63845 3.68160 3.69102 3.73116 3.74079 3.77270 3.78156 3.79362 3.82709 3.84750 3.86171 3.86741 3.91297 3.96354 4.01392 4.01585 4.04830 4.07304 4.13460 4.27879 4.38851 4.45145 4.53007 4.78749 4.82688 4.87044 4.93444 5.02923 5.05822 5.07197 5.09052 5.14258 5.15896 5.19477 5.38296 5.67201 5.83240 6.20649 7.96076 9.76290 17.28226 17.46632 17.49631 23.66260 23.71110 23.77797 23.82641 23.85675 23.91453 23.94275 24.11545 25.80415 25.96197 26.52621 35.34341 35.45190 35.57763 35.60731 35.64680 49.89779 49.90235 49.98357 189.12617 215.75372 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530799 0.123794 -0.182161 -0.169022 -0.169043 0.192266 -0.148144 -0.025067 -0.024379 -0.183965 -0.101281 -0.438064 -1.096122 -0.062395 0.775783 -0.273234 -0.249511 -0.584745 0.211372 0.208890 0.225542 0.238072 0.217388 0.203129 0.216146 0.182381 0.204324 0.177248 -0.00000 -9.18509366e-01 4.01797444e+00 1.35018685e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3346 10.2127 3.4318 11.0239 -135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406 -8.7787 -9.3823 18.1610 -21.0311 -19.7692 -6.5406 -119.6779 86.1851 6.8626 45.8697 19.2486 76.0887 -18.6857 13.4227 16.7652 2.1189 -5912.4235 -1991.8621 -621.5531 -329.3214 -161.6989 -132.9455 -60.3756 -24.5227 -3.6876 -1394.6468 -1006.7873 -372.8199 -34.6510 -73.7732 -23.0755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1668.8737574 7.329E-9 1.276E-5 -16.889364,1.828959,15.060405,15.8421036,-10.1206917,-3.1367273 C01 [X(C8H10Cl1N5O3S1)] -0.2976661 4.2992068 -0.4888743 -0.000007056 -0.000000008 0.000009613 -0.000005473 0.000014657 0.000021270 0.000000548 -0.000003067 -0.000001243 0.000031919 0.000014659 0.000015643 0.000000495 -0.000033893 -0.000004233 -0.000026773 0.000004716 -0.000014228 0.000008941 0.000002886 -0.000007784 -0.000016133 0.000007014 0.000001603 -0.000004417 0.000028988 0.000029791 -0.000025120 0.000020827 -0.000013051 0.000014606 0.000008338 -0.000000956 0.000019462 -0.000026024 -0.000005732 0.000006179 0.000017123 0.000016955 -0.000005112 0.000005139 0.000006264 0.000014952 -0.000029092 -0.000024835 -0.000009440 -0.000008196 -0.000000488 -0.000025736 -0.000001969 -0.000000852 0.000020741 -0.000014922 -0.000014857 0.000004967 -0.000001061 0.000002331 -0.000000269 0.000001769 0.000000446 0.000003321 0.000000376 -0.000002140 0.000007071 -0.000002613 0.000001939 -0.000002914 0.000000514 -0.000007060 -0.000003978 -0.000002237 -0.000005698 -0.000002796 -0.000003245 -0.000001529 -0.000000842 -0.000000517 -0.000005878 -0.000001124 -0.000000845 -0.000001540 0.000003981 0.000000684 0.000006251 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4719,-1.9617,-1.05;-1.6652,-1.3621,-.0987;1.7666,3.0749,.5317;3.7944,-1.0319,.5601;2.7677,-2.805,-.173;.6832,1.0198,.7027;2.4637,1.1913,-.7524;1.6217,-.9387,-.0661;-3.7801,-.1561,.7888;2.775,-1.5914,.1007;.4922,2.4511,.5067;1.6506,.4225,-.0205;-.1386,.2857,1.6738;2.5354,2.6572,-.5668;-1.4718,-.1196,1.1225;3.3757,.6635,-1.7646;-2.6947,.3837,1.4485;-3.3847,-1.065,-.0367;-.0068,2.6454,-.4497;-.0958,2.8541,1.3273;-.3046,.9404,2.5316;.4247,-.5796,2.0188;3.5706,2.9329,-.3585;2.1998,3.1323,-1.4969;4.3714,.5063,-1.3456;3.4336,1.3868,-2.5804;2.9943,-.2746,-2.1651;-2.8567,1.1624,2.1819; Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Thiamethoxam/ CONF32 octanol EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4719,-1.9617,-1.05;-1.6652,-1.3621,-.0987;1.7666,3.0749,.5317;3.7944,-1.0319,.5601;2.7677,-2.805,-.173;.6832,1.0198,.7027;2.4637,1.1913,-.7524;1.6217,-.9387,-.0661;-3.7801,-.1561,.7888;2.775,-1.5914,.1007;.4922,2.4511,.5067;1.6506,.4225,-.0205;-.1386,.2857,1.6738;2.5354,2.6572,-.5668;-1.4718,-.1196,1.1225;3.3757,.6635,-1.7646;-2.6947,.3837,1.4485;-3.3847,-1.065,-.0367;-.0068,2.6454,-.4497;-.0958,2.8541,1.3273;-.3046,.9404,2.5316;.4247,-.5796,2.0188;3.5706,2.9329,-.3585;2.1998,3.1323,-1.4969;4.3714,.5063,-1.3456;3.4336,1.3868,-2.5804;2.9943,-.2746,-2.1651;-2.8567,1.1624,2.1819; Optimization Thiamethoxam/ CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CONF32/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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7357 1.7528 1.746 1.4191 1.4043 1.2502 1.2441 1.4572 1.3475 1.4687 1.3371 1.4794 1.4612 1.3357 1.3622 1.3801 1.2899 1.0961 1.087 1.4985 1.0918 1.0886 1.0913 1.097 1.362 1.0916 1.0918 1.089 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 87.9002 110.3095 117.2121 120.4336 122.343 122.0444 123.44 114.493 117.7641 109.9047 121.4749 122.0885 116.3696 108.1594 110.2618 108.0324 110.5552 109.4796 110.2882 118.392 116.4666 124.6875 112.938 107.7473 108.4998 108.4198 111.2234 107.8331 111.4872 107.1467 111.5216 108.6767 107.9387 110.0407 123.1075 109.243 127.6483 110.8176 108.1427 110.3242 109.5015 109.6723 108.3289 116.5645 119.1969 124.2381 120.5463 123.0659 116.3876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 -179.5925 0.0273 179.7623 -0.079 65.6916 -55.3037 -175.8931 -45.7937 -164.5843 74.9399 177.0832 -46.3836 74.4294 -163.8727 132.4204 -106.7666 14.9313 7.2487 -165.3867 -171.5307 15.8339 82.9205 -36.7952 -153.2925 -98.3385 141.9458 25.4485 13.8276 -174.1943 -167.9965 3.9817 6.0126 123.886 -116.7962 -172.3148 -54.4415 64.8763 -94.853 145.1193 26.808 83.4481 -36.5797 -154.891 14.9995 -167.9367 -135.1791 52.7031 -0.0815 -179.8455 -179.7329 0.104 70.5073 -109.0394 -170.1648 10.2885 -51.7662 128.6871 0.0236 179.7744 179.6214 -0.6278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00236 0.00333 0.00394 0.00478 0.00539 0.01094 0.01155 0.01316 0.01993 0.02329 0.03671 0.03792 0.04255 0.04791 0.04943 0.05456 0.05978 0.06041 0.06078 0.06131 0.06348 0.07295 0.08415 0.08968 0.09049 0.09796 0.10815 0.11356 0.11506 0.12840 0.12954 0.13760 0.14353 0.16792 0.17316 0.17462 0.18353 0.19935 0.20178 0.20437 0.20946 0.21195 0.22088 0.22185 0.23064 0.24498 0.26349 0.26880 0.27245 0.28244 0.28547 0.29734 0.29857 0.31802 0.32404 0.33170 0.33375 0.33597 0.33716 0.34110 0.34466 0.34602 0.35271 0.35801 0.36391 0.36543 0.37181 0.37350 0.41362 0.43247 0.47951 0.50404 0.52009 0.54705 0.56551 0.66594 0.70508 Angle between quadratic step and forces= 76.58 degrees. 1 2 0.00092696 0.00000050 0.00000026 0.00000010 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 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 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 3.28007 3.31241 3.29954 2.68176 2.65383 2.36259 2.35108 2.75377 2.54636 2.77553 2.52669 2.79564 2.76124 2.52405 2.57426 2.60793 2.43764 2.07132 2.05408 2.83179 2.06317 2.05721 2.06229 2.07302 2.57389 2.06291 2.06325 2.05783 2.04454 1.53415 1.92526 2.04574 2.10196 2.13529 2.13008 2.15444 1.99828 2.05537 1.91820 2.12014 2.13085 2.03103 1.88774 1.92443 1.88552 1.92955 1.91078 1.92489 2.06633 2.03273 2.17621 1.97114 1.88055 1.89368 1.89228 1.94122 1.88204 1.94582 1.87006 1.94642 1.89677 1.88389 1.92057 2.14863 1.90665 2.22788 1.93413 1.88745 1.92552 1.91116 1.91414 1.89070 2.03444 2.08038 2.16836 2.10393 2.14791 2.03135 -3.13448 0.00048 3.13744 -0.00138 1.14654 -0.96523 -3.06991 -0.79925 -2.87254 1.30795 3.09069 -0.80955 1.29904 -2.86012 2.31117 -1.86343 0.26060 0.12651 -2.88654 -2.99378 0.27635 1.44724 -0.64220 -2.67546 -1.71633 2.47742 0.44416 0.24134 -3.04026 -2.93209 0.06949 0.10494 2.16222 -2.03848 -3.00746 -0.95018 1.13231 -1.65550 2.53281 0.46789 1.45644 -0.63844 -2.70336 0.26179 -2.93105 -2.35932 0.91984 -0.00142 -3.13890 -3.13693 0.00182 1.23058 -1.90310 -2.96994 0.17957 -0.90349 2.24601 0.00041 3.13766 3.13498 -0.01096 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 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-0.00074 -0.00076 -0.00079 0.00016 0.00016 0.00008 0.00008 0.00040 0.00042 0.00042 0.00048 0.00050 0.00050 0.00029 0.00031 0.00026 0.00022 0.00023 0.00018 0.00001 -0.00004 0.00017 0.00016 0.00001 0.00005 -0.00008 0.00002 -0.00041 -0.00051 -0.00035 -0.00046 -0.00037 -0.00047 -0.00003 -0.00008 0.00006 0.00001 -0.00000 -0.00012 -0.00003 0.00001 -0.00004 0.00008 0.00005 0.00000 0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00006 0.00007 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00012 0.00002 0.00009 -0.00014 -0.00005 -0.00004 0.00009 -0.00008 -0.00003 -0.00003 0.00001 0.00002 0.00006 -0.00005 0.00004 -0.00006 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00000 0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00000 -0.00008 -0.00004 0.00003 -0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00004 -0.00001 -0.00005 0.00004 0.00006 -0.00004 0.00012 0.00018 0.00020 -0.00048 -0.00046 -0.00050 -0.00005 0.00045 0.00039 0.00035 -0.00151 -0.00158 -0.00161 -0.00060 -0.00060 0.00141 0.00140 0.00132 0.00130 0.00128 -0.00074 -0.00076 -0.00079 0.00016 0.00016 0.00008 0.00008 0.00040 0.00042 0.00042 0.00048 0.00050 0.00050 0.00029 0.00031 0.00026 0.00022 0.00023 0.00018 0.00001 -0.00004 0.00017 0.00016 0.00001 0.00005 -0.00008 0.00002 -0.00041 -0.00051 -0.00035 -0.00046 -0.00037 -0.00047 -0.00003 -0.00008 0.00006 0.00001 3.28007 3.31229 3.29951 2.68177 2.65379 2.36266 2.35113 2.75377 2.54640 2.77557 2.52667 2.79568 2.76122 2.52405 2.57427 2.60787 2.43770 2.07129 2.05408 2.83181 2.06316 2.05723 2.06228 2.07303 2.57394 2.06291 2.06325 2.05783 2.04454 1.53417 1.92514 2.04575 2.10205 2.13514 2.13003 2.15439 1.99837 2.05529 1.91817 2.12011 2.13085 2.03105 1.88780 1.92438 1.88556 1.92949 1.91080 1.92488 2.06636 2.03269 2.17621 1.97114 1.88059 1.89367 1.89227 1.94119 1.88205 1.94577 1.87010 1.94643 1.89676 1.88389 1.92058 2.14872 1.90665 2.22780 1.93410 1.88747 1.92552 1.91115 1.91414 1.89072 2.03445 2.08040 2.16832 2.10398 2.14786 2.03134 -3.13453 0.00051 3.13751 -0.00141 1.14665 -0.96505 -3.06972 -0.79973 -2.87300 1.30745 3.09063 -0.80909 1.29943 -2.85976 2.30966 -1.86500 0.25899 0.12592 -2.88715 -2.99237 0.27775 1.44856 -0.64090 -2.67418 -1.71707 2.47666 0.44337 0.24150 -3.04010 -2.93201 0.06958 0.10534 2.16264 -2.03806 -3.00698 -0.94969 1.13280 -1.65520 2.53312 0.46815 1.45666 -0.63821 -2.70318 0.26180 -2.93109 -2.35915 0.92000 -0.00141 -3.13885 -3.13701 0.00184 1.23017 -1.90361 -2.97029 0.17911 -0.90386 2.24554 0.00038 3.13758 3.13504 -0.01094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.003257 0.000927 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.622502e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1630.4547503942 28 28 28 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 -0.0307578156 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.023580 0.000000 8.172437 5.644666 0.000000 8.472811 5.509104 4.580241 0.000000 7.341196 4.662480 6.006020 2.176058 0.000000 6.207792 3.439616 2.329480 3.729527 4.443144 0.000000 7.624473 4.898480 2.383858 2.904474 4.049504 2.305824 0.000000 6.256760 3.314263 4.060436 2.263024 2.192731 2.303810 2.390935 0.000000 2.668325 2.591262 6.424324 7.628336 7.128502 4.616402 6.570814 5.524723 0.000000 7.347089 4.450646 4.793418 1.250227 1.244137 3.399489 2.927098 1.335671 6.745580 0.000000 6.821927 4.422864 1.419128 4.799871 5.767752 1.457231 2.656915 3.618634 5.012969 4.660249 0.000000 6.650490 3.766358 2.711768 2.654892 3.418803 1.347475 1.337067 1.362241 5.521036 2.309737 2.394796 0.000000 5.589939 2.861377 3.565659 4.294703 4.627064 1.468746 3.671250 2.761308 3.773427 3.806184 2.539495 2.467891 0.000000 8.406584 5.832637 1.404345 4.057687 5.481348 2.779117 1.479389 3.743799 7.045448 4.307402 2.317235 2.464821 4.218368 0.000000 4.136889 1.752850 4.587061 5.374080 5.182961 2.473527 4.552058 3.413670 2.332582 4.609272 3.293165 3.368873 1.498517 5.159640 0.000000 8.305882 5.682385 3.698293 2.907586 3.864358 3.669395 1.461186 2.920339 7.641825 2.987421 4.082805 2.464963 4.931089 2.473060 5.696194 0.000000 3.860262 2.549772 5.290245 6.700837 6.529572 3.517249 5.666123 4.761721 1.380057 5.969535 3.913768 4.587034 2.567899 6.048507 1.362043 6.874034 0.000000 1.735738 1.746042 6.633142 7.203906 6.395200 4.630463 6.309267 5.008089 1.289943 6.183703 5.262039 5.250422 3.909915 7.013134 2.428345 7.188652 2.186473 0.000000 6.443813 4.351270 2.071887 5.384335 6.122195 2.108689 2.882581 3.955310 4.860066 5.098192 1.096094 2.805728 3.177196 2.544926 3.501845 4.135019 3.992885 5.034680 0.000000 6.927725 4.719397 2.037264 5.551857 6.517369 2.088409 3.693362 4.390479 4.788026 5.432155 1.086973 3.283143 2.592005 3.248026 3.282977 5.139094 3.587719 5.294973 1.791415 0.000000 6.214211 3.751143 3.584106 4.957611 5.548119 2.080095 4.302400 3.740220 4.039628 4.669340 2.649056 3.256401 1.091784 4.540182 2.114582 5.663810 2.682492 4.483852 3.447303 2.270748 0.000000 5.941810 3.076375 4.167435 3.699559 3.904626 2.087343 3.869456 2.430735 4.401432 3.197905 3.387659 2.581821 1.088627 4.649442 2.147501 4.956593 3.314237 4.355758 4.084131 3.541083 1.762122 0.000000 9.440187 6.777046 2.016640 4.075991 5.796768 3.622569 2.100851 4.344258 8.055487 4.616581 3.233743 3.178478 4.989558 1.091319 6.077519 2.676853 7.001243 8.028889 3.590075 4.036154 5.228731 5.280660 0.000000 8.405951 6.090407 2.075065 4.910721 6.109626 3.405990 2.095634 4.353660 7.197007 5.019647 2.719179 3.134375 4.860457 1.096995 5.560211 2.747738 6.339212 7.136954 2.490470 3.650031 5.225398 5.411926 1.793011 0.000000 9.186030 6.441035 4.111794 2.516137 3.861563 4.249973 2.111996 3.359463 8.452316 3.006765 4.718219 3.027515 5.431890 2.933241 6.373848 1.091645 7.599473 8.021204 4.954485 5.710736 6.089822 5.298554 2.739348 3.411033 0.000000 8.720764 6.301862 3.913272 3.980372 4.879587 4.298635 2.078625 3.874597 8.109849 4.061008 4.394854 3.265264 5.663121 2.544668 6.327960 1.091823 7.402305 7.679261 4.237939 5.466231 6.348683 5.837179 2.710376 2.396547 1.783128 0.000000 7.735265 5.211917 4.472047 2.939490 3.228458 3.903999 2.103858 2.594400 7.391359 2.629844 4.563837 2.625030 4.986581 3.370581 5.547795 1.088957 6.771719 6.771012 4.524976 5.615543 5.866668 4.919441 3.726129 3.561630 1.782661 1.767961 0.000000 4.776411 3.604696 5.268431 7.189008 7.274617 3.839178 6.075983 5.433610 2.128811 6.605369 3.960114 5.070873 2.900844 6.234188 2.164242 7.393739 1.081923 3.187875 4.152936 3.348854 2.585509 3.718714 7.134322 6.556062 8.069674 7.892917 7.429403 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8269,-.772,1.0622;1.9851,-.7568,.0296;-2.5297,2.6313,.0191;-3.336,-1.7654,-.9796;-1.8733,-3.3132,-.5325;-.9147,1.0248,-.4683;-2.7035,.4026,.8469;-1.2887,-1.2298,-.1779;3.7003,1.1298,-.4326;-2.2115,-2.1162,-.5608;-1.133,2.38,.0209;-1.6934,.0518,.0441;.0992,.7596,-1.4973;-3.1756,1.8009,.9494;1.4804,.6181,-.9335;-3.4546,-.5515,1.6598;2.5221,1.4869,-1.0562;3.5553,-.005,.1634;-.7282,2.4936,1.0332;-.6626,3.0896,-.6549;.0952,1.6009,-2.1931;-.1941,-.1313,-2.0498;-4.2419,1.8276,.7186;-3.005,2.1404,1.9785;-4.3582,-.8765,1.1408;-3.7285,-.0595,2.5952;-2.8363,-1.4162,1.896;2.4772,2.4174,-1.6063; 0.5736613 0.2004226 0.1687193 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= 472 RedAO= T EigKep= 3.70D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87375736587 -1668.87375736594 -0.000000000065 -1668.87375737 2 1.664160018894e+03 -7.194063114373e+03 2.230602703808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8660 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.42D-14 1.15D-09 XBig12= 2.15D+02 5.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.42D-14 1.15D-09 XBig12= 6.78D+01 1.81D+00. 84 vectors produced by pass 2 Test12= 3.42D-14 1.15D-09 XBig12= 6.61D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 3.42D-14 1.15D-09 XBig12= 4.75D-03 8.01D-03. 84 vectors produced by pass 4 Test12= 3.42D-14 1.15D-09 XBig12= 1.77D-05 4.10D-04. 80 vectors produced by pass 5 Test12= 3.42D-14 1.15D-09 XBig12= 3.87D-08 1.74D-05. 41 vectors produced by pass 6 Test12= 3.42D-14 1.15D-09 XBig12= 6.27D-11 6.63D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.15D-09 XBig12= 8.99D-14 2.91D-08. 2 vectors produced by pass 8 Test12= 3.42D-14 1.15D-09 XBig12= 1.40D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 546 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.365 8.855 253.736 5.248 -13.565 180.080 308.005 9.600 297.960 13.424 -25.296 209.679 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38507.100S 2023-05-19T16:06:15.000 -101.58196 -88.90479 -19.16760 -19.14332 -19.14104 -14.56653 -14.38294 -14.37741 -14.34497 -14.33922 -10.32252 -10.30104 -10.27724 -10.27547 -10.23787 -10.22717 -10.22014 -10.21074 -9.49628 -7.99057 -7.26116 -7.25100 -7.25058 -5.95349 -5.94978 -5.94634 -1.23111 -1.10496 -1.04223 -1.02541 -1.00049 -0.96269 -0.93873 -0.88286 -0.83517 -0.78080 -0.76539 -0.74386 -0.72651 -0.69413 -0.65114 -0.60343 -0.58884 -0.57568 -0.56949 -0.55591 -0.53626 -0.52615 -0.51788 -0.51653 -0.51067 -0.49055 -0.47710 -0.46359 -0.46108 -0.45328 -0.44333 -0.42869 -0.41571 -0.41181 -0.40557 -0.37706 -0.36795 -0.35843 -0.34814 -0.34123 -0.31968 -0.31366 -0.31046 -0.30961 -0.30402 -0.28550 -0.27255 -0.26726 -0.25761 -0.07062 -0.05098 -0.01320 -0.00709 -0.00397 0.00493 0.01154 0.01695 0.01887 0.02674 0.03390 0.03608 0.04235 0.04768 0.05335 0.05507 0.05960 0.06136 0.06675 0.07363 0.07846 0.07897 0.08523 0.08983 0.09078 0.10083 0.10382 0.10877 0.11296 0.11695 0.12349 0.12544 0.13208 0.13278 0.13583 0.13875 0.14610 0.15051 0.15484 0.15680 0.16015 0.16282 0.16446 0.16575 0.16954 0.17632 0.17942 0.18479 0.18774 0.19091 0.19395 0.20184 0.20439 0.20895 0.21059 0.21434 0.21915 0.22174 0.22698 0.23042 0.23403 0.23554 0.24028 0.24204 0.24410 0.24951 0.25224 0.26056 0.26316 0.26913 0.27323 0.27680 0.27953 0.28211 0.28930 0.29638 0.29826 0.30054 0.30266 0.30565 0.31284 0.31775 0.32032 0.32579 0.33055 0.33504 0.34213 0.34340 0.34496 0.34827 0.35225 0.36168 0.36475 0.37188 0.37738 0.38302 0.38707 0.39680 0.39892 0.40551 0.41299 0.42640 0.42668 0.44557 0.45034 0.45931 0.46696 0.47212 0.47515 0.48630 0.49115 0.51008 0.51596 0.52138 0.53879 0.55318 0.55583 0.55831 0.57270 0.58329 0.59131 0.59633 0.61756 0.62838 0.63076 0.64015 0.64990 0.66257 0.66996 0.67100 0.68049 0.68689 0.69610 0.69806 0.70955 0.71174 0.71827 0.71951 0.73343 0.74210 0.74804 0.75941 0.76379 0.77504 0.78253 0.79575 0.81302 0.83768 0.84245 0.84537 0.85011 0.85435 0.86826 0.87854 0.87949 0.89584 0.90161 0.90329 0.90616 0.91557 0.92304 0.93103 0.93761 0.94762 0.95300 0.95984 0.96137 0.97971 0.98746 1.00648 1.02059 1.03295 1.04018 1.04243 1.06989 1.07891 1.09186 1.11104 1.12009 1.14293 1.15086 1.16525 1.16905 1.18833 1.19107 1.19949 1.21090 1.21638 1.22092 1.23137 1.24433 1.25845 1.26953 1.28700 1.29432 1.32725 1.33847 1.35790 1.36032 1.37507 1.40793 1.41692 1.42301 1.44863 1.46412 1.46840 1.48327 1.49864 1.51637 1.53380 1.54264 1.55313 1.55637 1.58284 1.58686 1.59728 1.61052 1.63241 1.63711 1.65085 1.65765 1.67239 1.67686 1.69077 1.70134 1.70625 1.71739 1.73130 1.73692 1.74105 1.76953 1.78357 1.79092 1.79501 1.80370 1.82176 1.82486 1.82929 1.84039 1.85540 1.88431 1.89425 1.90792 1.91359 1.94178 1.95715 1.96177 1.96990 2.00450 2.01167 2.01707 2.05224 2.05476 2.09482 2.11478 2.11809 2.14034 2.16897 2.17500 2.18940 2.19703 2.22099 2.22861 2.24765 2.27159 2.27675 2.31348 2.36579 2.36820 2.38742 2.39579 2.41474 2.42942 2.44219 2.44357 2.45461 2.47707 2.47933 2.49674 2.50724 2.54002 2.54445 2.56814 2.58206 2.58755 2.60360 2.61892 2.65165 2.66261 2.67094 2.68571 2.71466 2.72682 2.73011 2.73577 2.74763 2.78606 2.80867 2.81466 2.82505 2.84321 2.85597 2.86129 2.86886 2.87807 2.88491 2.90270 2.91215 2.94944 2.95664 2.97691 2.98550 3.00870 3.02098 3.03612 3.04351 3.05230 3.08976 3.15233 3.15687 3.17313 3.20922 3.24670 3.27027 3.28948 3.29715 3.34480 3.40890 3.49858 3.51891 3.55190 3.55666 3.62316 3.63845 3.68160 3.69102 3.73116 3.74079 3.77270 3.78156 3.79362 3.82709 3.84750 3.86171 3.86741 3.91297 3.96354 4.01392 4.01585 4.04830 4.07304 4.13460 4.27879 4.38851 4.45145 4.53007 4.78749 4.82688 4.87044 4.93444 5.02923 5.05822 5.07197 5.09052 5.14258 5.15896 5.19477 5.38296 5.67201 5.83240 6.20649 7.96076 9.76290 17.28226 17.46632 17.49631 23.66260 23.71110 23.77797 23.82641 23.85675 23.91453 23.94275 24.11545 25.80415 25.96197 26.52621 35.34341 35.45190 35.57763 35.60731 35.64680 49.89779 49.90235 49.98357 189.12617 215.75372 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530800 0.123794 -0.182161 -0.169022 -0.169043 0.192265 -0.148144 -0.025067 -0.024379 -0.183965 -0.101281 -0.438064 -1.096122 -0.062395 0.775783 -0.273234 -0.249511 -0.584745 0.211372 0.208890 0.225542 0.238072 0.217388 0.203129 0.216146 0.182381 0.204324 0.177248 -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 Cl S O O O N N N N N C C C C C C C C 0.530800 0.123794 -0.182161 -0.169022 -0.169043 0.192265 -0.148144 -0.025067 -0.024379 -0.183965 0.318981 -0.438064 -0.632509 0.358122 0.775783 0.329617 -0.072263 -0.584745 0.00000 -9.18509282e-01 4.01797446e+00 1.35018680e+00 2.76364561e+02 8.85451154e+00 2.53735724e+02 5.24834529e+00 -1.35651782e+01 1.80079609e+02 -10.8544 -8.8736 -0.0025 -0.0020 -0.0009 8.5266 25.1959 34.2046 37.4111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2851 34.1863 37.2902 73.6954 80.5925 93.2898 101.8361 143.5948 164.2209 208.3985 233.4506 244.6371 278.4523 295.2331 319.0590 351.1839 376.3946 386.3244 430.6951 452.8118 483.9186 527.4243 567.4998 602.7376 609.9719 629.4756 662.0546 668.1582 700.5656 746.5989 773.0499 791.9027 862.5745 877.2104 918.4542 963.9029 987.3454 1006.3950 1032.0368 1062.2175 1088.4259 1111.1321 1143.7618 1146.3820 1149.0460 1184.6387 1198.1375 1244.8450 1266.7952 1272.5907 1289.4802 1320.7275 1339.4088 1355.2495 1376.3617 1393.2826 1410.1566 1445.4502 1454.0228 1462.6280 1464.7036 1485.1794 1494.6400 1506.7829 1517.1909 1546.5213 1578.1352 1619.0427 3015.6622 3035.3863 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0.491865 1.132561 6 0.275869e+01 0.440703 1.014756 7 0.257567e+01 0.410891 0.946111 8 0.200041e+01 0.301119 0.693351 9 0.182722e+01 0.261792 0.602798 10 0.157679e+01 0.197775 0.455393 11 0.147961e+01 0.170148 0.391780 12 0.144324e+01 0.159337 0.366888 13 0.135295e+01 0.131281 0.302285 14 0.131680e+01 0.119518 0.275201 15 0.127299e+01 0.104826 0.241372 16 0.122497e+01 0.088126 0.202917 17 0.119420e+01 0.077076 0.177473 18 0.118344e+01 0.073147 0.168428 19 0.114303e+01 0.058057 0.133681 20 0.112671e+01 0.051814 0.119306 21 0.110716e+01 0.044210 0.101797 22 0.108514e+01 0.035485 0.081708 23 0.106913e+01 0.029032 0.066848 24 0.105770e+01 0.024362 0.056095 25 0.105561e+01 0.023503 0.054118 0.100000e+01 0.000000 0.000000 0.195136e+09 8.290337 19.089205 0.623138e+07 6.794584 15.645109 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3346 10.2127 3.4318 11.0239 -135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406 -8.7787 -9.3823 18.1610 -21.0311 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1668.8737574 5.131E-9 1.277E-5 0.2021218 0.2186263 -1668.655131 -1668.6541869 -1668.7186457 -16.8893652,1.8289577,15.0604076,15.8421101,-10.1206893,-3.1367269 C01 [X(C8H10Cl1N5O3S1)] -0.2976662 4.2992068 -0.4888743 -0.6266422 -0.3737544 -0.411673 -0.3647151 -0.2989372 -0.2911502 -0.4338298 -0.3167429 -0.3678272 -0.1896048 -0.0061396 -0.0747067 0.1677717 0.0371141 -0.1678103 0.0512348 -0.1742692 0.0368783 -1.0578925 -0.1411155 0.2705118 -0.0747201 -0.8851438 -0.0450698 0.2340799 -0.0869655 -0.7679123 -1.6271172 0.0400936 -0.4239918 -0.3705097 -0.7875373 -0.1928741 -0.5507333 -0.1596387 -0.5387133 -0.654399 0.1828988 -0.0517457 0.286041 -2.2152067 -0.2905495 -0.0445181 -0.3179072 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0.000007064 -0.000002604 0.000001936 -0.000002913 0.000000516 -0.000007060 -0.000003977 -0.000002235 -0.000005697 -0.000002801 -0.000003245 -0.000001533 -0.000000842 -0.000000521 -0.000005873 -0.000001121 -0.000000837 -0.000001536 0.000003977 0.000000687 0.000006256 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4719,-1.9617,-1.05;-1.6652,-1.3621,-.0987;1.7666,3.0749,.5317;3.7944,-1.0319,.5601;2.7677,-2.805,-.173;.6832,1.0198,.7027;2.4637,1.1913,-.7524;1.6217,-.9387,-.0661;-3.7801,-.1561,.7888;2.775,-1.5914,.1007;.4922,2.4511,.5067;1.6506,.4225,-.0205;-.1386,.2857,1.6738;2.5354,2.6572,-.5668;-1.4718,-.1196,1.1225;3.3757,.6635,-1.7646;-2.6947,.3837,1.4485;-3.3847,-1.065,-.0367;-.0068,2.6454,-.4497;-.0958,2.8541,1.3273;-.3046,.9404,2.5316;.4247,-.5796,2.0188;3.5706,2.9329,-.3585;2.1998,3.1323,-1.4969;4.3714,.5063,-1.3456;3.4336,1.3868,-2.5804;2.9943,-.2746,-2.1651;-2.8567,1.1624,2.1819; Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4719,-1.9617,-1.05;-1.6652,-1.3621,-.0987;1.7666,3.0749,.5317;3.7944,-1.0319,.5601;2.7677,-2.805,-.173;.6832,1.0198,.7027;2.4637,1.1913,-.7524;1.6217,-.9387,-.0661;-3.7801,-.1561,.7888;2.775,-1.5914,.1007;.4922,2.4511,.5067;1.6506,.4225,-.0205;-.1386,.2857,1.6738;2.5354,2.6572,-.5668;-1.4718,-.1196,1.1225;3.3757,.6635,-1.7646;-2.6947,.3837,1.4485;-3.3847,-1.065,-.0367;-.0068,2.6454,-.4497;-.0958,2.8541,1.3273;-.3046,.9404,2.5316;.4247,-.5796,2.0188;3.5706,2.9329,-.3585;2.1998,3.1323,-1.4969;4.3714,.5063,-1.3456;3.4336,1.3868,-2.5804;2.9943,-.2746,-2.1651;-2.8567,1.1624,2.1819; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiamethoxam/ CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1630.4547503942 28 28 28 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 -0.0307578156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.023580 0.000000 8.172437 5.644666 0.000000 8.472811 5.509104 4.580241 0.000000 7.341196 4.662480 6.006020 2.176058 0.000000 6.207792 3.439616 2.329480 3.729527 4.443144 0.000000 7.624473 4.898480 2.383858 2.904474 4.049504 2.305824 0.000000 6.256760 3.314263 4.060436 2.263024 2.192731 2.303810 2.390935 0.000000 2.668325 2.591262 6.424324 7.628336 7.128502 4.616402 6.570814 5.524723 0.000000 7.347089 4.450646 4.793418 1.250227 1.244137 3.399489 2.927098 1.335671 6.745580 0.000000 6.821927 4.422864 1.419128 4.799871 5.767752 1.457231 2.656915 3.618634 5.012969 4.660249 0.000000 6.650490 3.766358 2.711768 2.654892 3.418803 1.347475 1.337067 1.362241 5.521036 2.309737 2.394796 0.000000 5.589939 2.861377 3.565659 4.294703 4.627064 1.468746 3.671250 2.761308 3.773427 3.806184 2.539495 2.467891 0.000000 8.406584 5.832637 1.404345 4.057687 5.481348 2.779117 1.479389 3.743799 7.045448 4.307402 2.317235 2.464821 4.218368 0.000000 4.136889 1.752850 4.587061 5.374080 5.182961 2.473527 4.552058 3.413670 2.332582 4.609272 3.293165 3.368873 1.498517 5.159640 0.000000 8.305882 5.682385 3.698293 2.907586 3.864358 3.669395 1.461186 2.920339 7.641825 2.987421 4.082805 2.464963 4.931089 2.473060 5.696194 0.000000 3.860262 2.549772 5.290245 6.700837 6.529572 3.517249 5.666123 4.761721 1.380057 5.969535 3.913768 4.587034 2.567899 6.048507 1.362043 6.874034 0.000000 1.735738 1.746042 6.633142 7.203906 6.395200 4.630463 6.309267 5.008089 1.289943 6.183703 5.262039 5.250422 3.909915 7.013134 2.428345 7.188652 2.186473 0.000000 6.443813 4.351270 2.071887 5.384335 6.122195 2.108689 2.882581 3.955310 4.860066 5.098192 1.096094 2.805728 3.177196 2.544926 3.501845 4.135019 3.992885 5.034680 0.000000 6.927725 4.719397 2.037264 5.551857 6.517369 2.088409 3.693362 4.390479 4.788026 5.432155 1.086973 3.283143 2.592005 3.248026 3.282977 5.139094 3.587719 5.294973 1.791415 0.000000 6.214211 3.751143 3.584106 4.957611 5.548119 2.080095 4.302400 3.740220 4.039628 4.669340 2.649056 3.256401 1.091784 4.540182 2.114582 5.663810 2.682492 4.483852 3.447303 2.270748 0.000000 5.941810 3.076375 4.167435 3.699559 3.904626 2.087343 3.869456 2.430735 4.401432 3.197905 3.387659 2.581821 1.088627 4.649442 2.147501 4.956593 3.314237 4.355758 4.084131 3.541083 1.762122 0.000000 9.440187 6.777046 2.016640 4.075991 5.796768 3.622569 2.100851 4.344258 8.055487 4.616581 3.233743 3.178478 4.989558 1.091319 6.077519 2.676853 7.001243 8.028889 3.590075 4.036154 5.228731 5.280660 0.000000 8.405951 6.090407 2.075065 4.910721 6.109626 3.405990 2.095634 4.353660 7.197007 5.019647 2.719179 3.134375 4.860457 1.096995 5.560211 2.747738 6.339212 7.136954 2.490470 3.650031 5.225398 5.411926 1.793011 0.000000 9.186030 6.441035 4.111794 2.516137 3.861563 4.249973 2.111996 3.359463 8.452316 3.006765 4.718219 3.027515 5.431890 2.933241 6.373848 1.091645 7.599473 8.021204 4.954485 5.710736 6.089822 5.298554 2.739348 3.411033 0.000000 8.720764 6.301862 3.913272 3.980372 4.879587 4.298635 2.078625 3.874597 8.109849 4.061008 4.394854 3.265264 5.663121 2.544668 6.327960 1.091823 7.402305 7.679261 4.237939 5.466231 6.348683 5.837179 2.710376 2.396547 1.783128 0.000000 7.735265 5.211917 4.472047 2.939490 3.228458 3.903999 2.103858 2.594400 7.391359 2.629844 4.563837 2.625030 4.986581 3.370581 5.547795 1.088957 6.771719 6.771012 4.524976 5.615543 5.866668 4.919441 3.726129 3.561630 1.782661 1.767961 0.000000 4.776411 3.604696 5.268431 7.189008 7.274617 3.839178 6.075983 5.433610 2.128811 6.605369 3.960114 5.070873 2.900844 6.234188 2.164242 7.393739 1.081923 3.187875 4.152936 3.348854 2.585509 3.718714 7.134322 6.556062 8.069674 7.892917 7.429403 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8269,-.772,1.0622;1.9851,-.7568,.0296;-2.5297,2.6313,.0191;-3.336,-1.7654,-.9796;-1.8733,-3.3132,-.5325;-.9147,1.0248,-.4683;-2.7035,.4026,.8469;-1.2887,-1.2298,-.1779;3.7003,1.1298,-.4326;-2.2115,-2.1162,-.5608;-1.133,2.38,.0209;-1.6934,.0518,.0441;.0992,.7596,-1.4973;-3.1756,1.8009,.9494;1.4804,.6181,-.9335;-3.4546,-.5515,1.6598;2.5221,1.4869,-1.0562;3.5553,-.005,.1634;-.7282,2.4936,1.0332;-.6626,3.0896,-.6549;.0952,1.6009,-2.1931;-.1941,-.1313,-2.0498;-4.2419,1.8276,.7186;-3.005,2.1404,1.9785;-4.3582,-.8765,1.1408;-3.7285,-.0595,2.5952;-2.8363,-1.4162,1.896;2.4772,2.4174,-1.6063; 0.5736613 0.2004226 0.1687193 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= 472 RedAO= T EigKep= 3.70D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87375736595 -1668.87375737 1 1.664160019588e+03 -7.194063119210e+03 2.230602707952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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. PT488.700S 2023-05-19T16:06:38.000 -101.58196 -88.90479 -19.16760 -19.14332 -19.14104 -14.56653 -14.38294 -14.37741 -14.34497 -14.33922 -10.32252 -10.30104 -10.27724 -10.27547 -10.23787 -10.22717 -10.22014 -10.21074 -9.49628 -7.99057 -7.26116 -7.25100 -7.25058 -5.95349 -5.94978 -5.94634 -1.23111 -1.10496 -1.04223 -1.02541 -1.00049 -0.96269 -0.93873 -0.88286 -0.83517 -0.78080 -0.76539 -0.74386 -0.72651 -0.69413 -0.65114 -0.60343 -0.58884 -0.57568 -0.56949 -0.55591 -0.53626 -0.52615 -0.51788 -0.51653 -0.51067 -0.49055 -0.47710 -0.46359 -0.46108 -0.45328 -0.44333 -0.42869 -0.41571 -0.41181 -0.40557 -0.37706 -0.36795 -0.35843 -0.34814 -0.34123 -0.31968 -0.31366 -0.31046 -0.30961 -0.30402 -0.28550 -0.27255 -0.26726 -0.25761 -0.07062 -0.05098 -0.01320 -0.00709 -0.00397 0.00493 0.01154 0.01695 0.01887 0.02674 0.03390 0.03608 0.04235 0.04768 0.05335 0.05507 0.05960 0.06136 0.06675 0.07363 0.07846 0.07897 0.08523 0.08983 0.09078 0.10083 0.10382 0.10877 0.11296 0.11695 0.12349 0.12544 0.13208 0.13278 0.13583 0.13875 0.14610 0.15051 0.15484 0.15680 0.16015 0.16282 0.16446 0.16575 0.16954 0.17632 0.17942 0.18479 0.18774 0.19091 0.19395 0.20184 0.20439 0.20895 0.21059 0.21434 0.21915 0.22174 0.22698 0.23042 0.23403 0.23554 0.24028 0.24204 0.24410 0.24951 0.25224 0.26056 0.26316 0.26913 0.27323 0.27680 0.27953 0.28211 0.28930 0.29638 0.29826 0.30054 0.30266 0.30565 0.31284 0.31775 0.32032 0.32579 0.33055 0.33504 0.34213 0.34340 0.34496 0.34827 0.35225 0.36168 0.36475 0.37188 0.37738 0.38302 0.38707 0.39680 0.39892 0.40551 0.41299 0.42640 0.42668 0.44557 0.45034 0.45931 0.46696 0.47212 0.47515 0.48630 0.49115 0.51008 0.51596 0.52138 0.53879 0.55318 0.55583 0.55831 0.57270 0.58329 0.59131 0.59633 0.61756 0.62838 0.63076 0.64015 0.64990 0.66257 0.66996 0.67100 0.68049 0.68689 0.69610 0.69806 0.70955 0.71174 0.71827 0.71951 0.73343 0.74210 0.74804 0.75941 0.76379 0.77504 0.78253 0.79575 0.81302 0.83768 0.84245 0.84537 0.85011 0.85435 0.86826 0.87854 0.87949 0.89584 0.90161 0.90329 0.90616 0.91557 0.92304 0.93103 0.93761 0.94762 0.95300 0.95984 0.96137 0.97971 0.98746 1.00648 1.02059 1.03295 1.04018 1.04243 1.06989 1.07891 1.09186 1.11104 1.12009 1.14293 1.15086 1.16525 1.16905 1.18833 1.19107 1.19949 1.21090 1.21638 1.22092 1.23137 1.24433 1.25845 1.26953 1.28700 1.29432 1.32725 1.33847 1.35790 1.36032 1.37507 1.40793 1.41692 1.42301 1.44863 1.46412 1.46840 1.48327 1.49864 1.51637 1.53380 1.54264 1.55313 1.55637 1.58284 1.58686 1.59728 1.61052 1.63241 1.63711 1.65085 1.65765 1.67239 1.67686 1.69077 1.70134 1.70625 1.71739 1.73130 1.73692 1.74105 1.76953 1.78357 1.79092 1.79501 1.80370 1.82176 1.82486 1.82929 1.84039 1.85540 1.88431 1.89425 1.90792 1.91359 1.94178 1.95715 1.96177 1.96990 2.00450 2.01167 2.01707 2.05224 2.05476 2.09482 2.11478 2.11809 2.14034 2.16897 2.17500 2.18940 2.19703 2.22099 2.22861 2.24765 2.27159 2.27675 2.31348 2.36579 2.36820 2.38742 2.39579 2.41474 2.42942 2.44219 2.44357 2.45461 2.47707 2.47933 2.49674 2.50724 2.54002 2.54445 2.56814 2.58206 2.58755 2.60360 2.61892 2.65165 2.66261 2.67094 2.68571 2.71466 2.72682 2.73011 2.73577 2.74763 2.78606 2.80867 2.81466 2.82505 2.84321 2.85597 2.86129 2.86886 2.87807 2.88491 2.90270 2.91215 2.94944 2.95664 2.97691 2.98550 3.00870 3.02098 3.03612 3.04351 3.05230 3.08976 3.15233 3.15687 3.17313 3.20922 3.24670 3.27027 3.28948 3.29715 3.34480 3.40890 3.49858 3.51891 3.55190 3.55666 3.62316 3.63845 3.68160 3.69102 3.73116 3.74079 3.77270 3.78156 3.79362 3.82709 3.84750 3.86171 3.86741 3.91297 3.96354 4.01392 4.01585 4.04830 4.07304 4.13460 4.27879 4.38851 4.45145 4.53007 4.78749 4.82688 4.87044 4.93444 5.02923 5.05822 5.07197 5.09052 5.14258 5.15896 5.19477 5.38296 5.67201 5.83240 6.20649 7.96076 9.76290 17.28226 17.46632 17.49631 23.66260 23.71110 23.77797 23.82641 23.85675 23.91453 23.94275 24.11545 25.80415 25.96197 26.52621 35.34341 35.45190 35.57763 35.60731 35.64680 49.89779 49.90235 49.98357 189.12617 215.75372 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530800 0.123794 -0.182161 -0.169022 -0.169043 0.192265 -0.148144 -0.025067 -0.024379 -0.183965 -0.101281 -0.438064 -1.096122 -0.062395 0.775783 -0.273234 -0.249511 -0.584745 0.211372 0.208890 0.225542 0.238072 0.217388 0.203129 0.216146 0.182381 0.204324 0.177248 -0.00000 -2.3346 10.2127 3.4318 11.0239 -135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406 -8.7787 -9.3823 18.1610 -21.0311 -19.7692 -6.5406 -119.6779 86.1851 6.8626 45.8697 19.2486 76.0887 -18.6857 13.4227 16.7653 2.1189 -5912.4235 -1991.8623 -621.5531 -329.3215 -161.6988 -132.9456 -60.3756 -24.5226 -3.6876 -1394.6469 -1006.7873 -372.8199 -34.6511 -73.7732 -23.0755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-19T00:00:00.000 0 Wavefunction Thiamethoxam/ CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8737574 RMSD=2.330e-09 Dipole=-0.2976659,4.2992074,-0.4888742 Quadrupole=-16.8893677,1.8289567,15.060411,15.8421106,-10.1206889,-3.1367277 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.4719184576 -1.9616722771 -1.0500087699 0 -1.6652233421 -1.3621023108 -0.098686593 0 1.7666493251 3.0749157345 0.5316935076 0 3.7943701592 -1.0319255012 0.5601375434 0 2.7677457574 -2.8050110267 -0.1729649492 0 0.6832052824 1.0198298092 0.7027117324 0 2.4637060072 1.1912795112 -0.752364106 0 1.6217167892 -0.9386611072 -0.066085588 0 -3.7800731991 -0.1561346027 0.7888335909 0 2.775036579 -1.5913773023 0.1007449846 0 0.4922129362 2.4511283004 0.5066797032 0 1.6505719385 0.4225123033 -0.0205465092 0 -0.138586832 0.285708678 1.6737625302 0 2.5354275477 2.657231507 -0.5668074856 0 -1.471762692 -0.1195816088 1.1224594512 0 3.3757382953 0.6634532919 -1.7646189538 0 -2.6947039833 0.3837124237 1.4484514198 0 -3.384691716 -1.0650316408 -0.0367163095 0 -0.0067762536 2.6453751542 -0.4497196466 0 -0.0958082431 2.854093152 1.3272659222 0 -0.3045746905 0.9403708312 2.5315839949 0 0.4247414697 -0.5795734597 2.0188074225 0 3.5706040596 2.9328910409 -0.3584825538 0 2.1997604239 3.1323480774 -1.4968559069 0 4.3714329906 0.5063045831 -1.3455892337 0 3.433610753 1.386791739 -2.5804074082 0 2.9943174297 -0.2746041511 -2.1651111769 0 -2.856693265 1.1623823832 2.1819301111 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4719,-1.9617,-1.05;-1.6652,-1.3621,-.0987;1.7666,3.0749,.5317;3.7944,-1.0319,.5601;2.7677,-2.805,-.173;.6832,1.0198,.7027;2.4637,1.1913,-.7524;1.6217,-.9387,-.0661;-3.7801,-.1561,.7888;2.775,-1.5914,.1007;.4922,2.4511,.5067;1.6506,.4225,-.0205;-.1386,.2857,1.6738;2.5354,2.6572,-.5668;-1.4718,-.1196,1.1225;3.3757,.6635,-1.7646;-2.6947,.3837,1.4485;-3.3847,-1.065,-.0367;-.0068,2.6454,-.4497;-.0958,2.8541,1.3273;-.3046,.9404,2.5316;.4247,-.5796,2.0188;3.5706,2.9329,-.3585;2.1998,3.1323,-1.4969;4.3714,.5063,-1.3456;3.4336,1.3868,-2.5804;2.9943,-.2746,-2.1651;-2.8567,1.1624,2.1819; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Thiamethoxam/ CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1630.4547503942 28 28 28 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 -0.0307578156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.023580 0.000000 8.172437 5.644666 0.000000 8.472811 5.509104 4.580241 0.000000 7.341196 4.662480 6.006020 2.176058 0.000000 6.207792 3.439616 2.329480 3.729527 4.443144 0.000000 7.624473 4.898480 2.383858 2.904474 4.049504 2.305824 0.000000 6.256760 3.314263 4.060436 2.263024 2.192731 2.303810 2.390935 0.000000 2.668325 2.591262 6.424324 7.628336 7.128502 4.616402 6.570814 5.524723 0.000000 7.347089 4.450646 4.793418 1.250227 1.244137 3.399489 2.927098 1.335671 6.745580 0.000000 6.821927 4.422864 1.419128 4.799871 5.767752 1.457231 2.656915 3.618634 5.012969 4.660249 0.000000 6.650490 3.766358 2.711768 2.654892 3.418803 1.347475 1.337067 1.362241 5.521036 2.309737 2.394796 0.000000 5.589939 2.861377 3.565659 4.294703 4.627064 1.468746 3.671250 2.761308 3.773427 3.806184 2.539495 2.467891 0.000000 8.406584 5.832637 1.404345 4.057687 5.481348 2.779117 1.479389 3.743799 7.045448 4.307402 2.317235 2.464821 4.218368 0.000000 4.136889 1.752850 4.587061 5.374080 5.182961 2.473527 4.552058 3.413670 2.332582 4.609272 3.293165 3.368873 1.498517 5.159640 0.000000 8.305882 5.682385 3.698293 2.907586 3.864358 3.669395 1.461186 2.920339 7.641825 2.987421 4.082805 2.464963 4.931089 2.473060 5.696194 0.000000 3.860262 2.549772 5.290245 6.700837 6.529572 3.517249 5.666123 4.761721 1.380057 5.969535 3.913768 4.587034 2.567899 6.048507 1.362043 6.874034 0.000000 1.735738 1.746042 6.633142 7.203906 6.395200 4.630463 6.309267 5.008089 1.289943 6.183703 5.262039 5.250422 3.909915 7.013134 2.428345 7.188652 2.186473 0.000000 6.443813 4.351270 2.071887 5.384335 6.122195 2.108689 2.882581 3.955310 4.860066 5.098192 1.096094 2.805728 3.177196 2.544926 3.501845 4.135019 3.992885 5.034680 0.000000 6.927725 4.719397 2.037264 5.551857 6.517369 2.088409 3.693362 4.390479 4.788026 5.432155 1.086973 3.283143 2.592005 3.248026 3.282977 5.139094 3.587719 5.294973 1.791415 0.000000 6.214211 3.751143 3.584106 4.957611 5.548119 2.080095 4.302400 3.740220 4.039628 4.669340 2.649056 3.256401 1.091784 4.540182 2.114582 5.663810 2.682492 4.483852 3.447303 2.270748 0.000000 5.941810 3.076375 4.167435 3.699559 3.904626 2.087343 3.869456 2.430735 4.401432 3.197905 3.387659 2.581821 1.088627 4.649442 2.147501 4.956593 3.314237 4.355758 4.084131 3.541083 1.762122 0.000000 9.440187 6.777046 2.016640 4.075991 5.796768 3.622569 2.100851 4.344258 8.055487 4.616581 3.233743 3.178478 4.989558 1.091319 6.077519 2.676853 7.001243 8.028889 3.590075 4.036154 5.228731 5.280660 0.000000 8.405951 6.090407 2.075065 4.910721 6.109626 3.405990 2.095634 4.353660 7.197007 5.019647 2.719179 3.134375 4.860457 1.096995 5.560211 2.747738 6.339212 7.136954 2.490470 3.650031 5.225398 5.411926 1.793011 0.000000 9.186030 6.441035 4.111794 2.516137 3.861563 4.249973 2.111996 3.359463 8.452316 3.006765 4.718219 3.027515 5.431890 2.933241 6.373848 1.091645 7.599473 8.021204 4.954485 5.710736 6.089822 5.298554 2.739348 3.411033 0.000000 8.720764 6.301862 3.913272 3.980372 4.879587 4.298635 2.078625 3.874597 8.109849 4.061008 4.394854 3.265264 5.663121 2.544668 6.327960 1.091823 7.402305 7.679261 4.237939 5.466231 6.348683 5.837179 2.710376 2.396547 1.783128 0.000000 7.735265 5.211917 4.472047 2.939490 3.228458 3.903999 2.103858 2.594400 7.391359 2.629844 4.563837 2.625030 4.986581 3.370581 5.547795 1.088957 6.771719 6.771012 4.524976 5.615543 5.866668 4.919441 3.726129 3.561630 1.782661 1.767961 0.000000 4.776411 3.604696 5.268431 7.189008 7.274617 3.839178 6.075983 5.433610 2.128811 6.605369 3.960114 5.070873 2.900844 6.234188 2.164242 7.393739 1.081923 3.187875 4.152936 3.348854 2.585509 3.718714 7.134322 6.556062 8.069674 7.892917 7.429403 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8269,-.772,1.0622;1.9851,-.7568,.0296;-2.5297,2.6313,.0191;-3.336,-1.7654,-.9796;-1.8733,-3.3132,-.5325;-.9147,1.0248,-.4683;-2.7035,.4026,.8469;-1.2887,-1.2298,-.1779;3.7003,1.1298,-.4326;-2.2115,-2.1162,-.5608;-1.133,2.38,.0209;-1.6934,.0518,.0441;.0992,.7596,-1.4973;-3.1756,1.8009,.9494;1.4804,.6181,-.9335;-3.4546,-.5515,1.6598;2.5221,1.4869,-1.0562;3.5553,-.005,.1634;-.7282,2.4936,1.0332;-.6626,3.0896,-.6549;.0952,1.6009,-2.1931;-.1941,-.1313,-2.0498;-4.2419,1.8276,.7186;-3.005,2.1404,1.9785;-4.3582,-.8765,1.1408;-3.7285,-.0595,2.5952;-2.8363,-1.4162,1.896;2.4772,2.4174,-1.6063; 0.5736613 0.2004226 0.1687193 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= 472 RedAO= T EigKep= 3.70D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87375736595 -1668.87375737 1 1.664160019588e+03 -7.194063119210e+03 2.230602707952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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 3.9921 310.58 0.0101 0.000 72 76 0.27894 73 76 0.61128 73 77 0.13442 -1668.72705177 2 Singlet-A 4.4917 276.03 0.1255 0.000 74 76 0.24968 75 76 0.65252 3 Singlet-A 4.6602 266.05 0.0579 0.000 74 76 0.65087 75 76 -0.24825 4 Singlet-A 4.9986 248.04 0.2372 0.000 72 76 0.48579 73 76 -0.26296 74 77 -0.11452 75 77 -0.38729 5 Singlet-A 5.1116 242.55 0.1148 0.000 67 76 -0.13056 70 76 0.13727 72 76 0.31329 73 76 -0.16546 74 77 0.23075 75 77 0.49586 6 Singlet-A 5.1963 238.60 0.0103 0.000 65 76 0.12373 67 76 0.42526 67 77 0.10284 68 76 -0.27819 70 76 -0.32604 72 76 0.20558 75 77 0.15741 7 Singlet-A 5.2275 237.18 0.0828 0.000 67 76 0.10410 74 77 0.62031 75 77 -0.24371 8 Singlet-A 5.4155 228.94 0.0115 0.000 73 76 -0.11105 73 77 0.67444 9 Singlet-A 5.5835 222.06 0.0031 0.000 70 76 -0.20881 70 77 0.34529 71 76 -0.13838 71 77 0.10884 72 77 -0.27689 74 77 0.14536 75 78 0.37963 10 Singlet-A 5.6084 221.07 0.0040 0.000 70 76 0.15573 70 77 -0.23701 72 77 0.22551 74 78 -0.10848 75 78 0.52308 75 80 0.14709 PT16602.599S 2023-05-19T16:18:14.000 -101.58196 -88.90479 -19.16760 -19.14332 -19.14104 -14.56653 -14.38294 -14.37741 -14.34497 -14.33922 -10.32252 -10.30104 -10.27724 -10.27547 -10.23787 -10.22717 -10.22014 -10.21074 -9.49628 -7.99057 -7.26116 -7.25100 -7.25058 -5.95349 -5.94978 -5.94634 -1.23111 -1.10496 -1.04223 -1.02541 -1.00049 -0.96269 -0.93873 -0.88286 -0.83517 -0.78080 -0.76539 -0.74386 -0.72651 -0.69413 -0.65114 -0.60343 -0.58884 -0.57568 -0.56949 -0.55591 -0.53626 -0.52615 -0.51788 -0.51653 -0.51067 -0.49055 -0.47710 -0.46359 -0.46108 -0.45328 -0.44333 -0.42869 -0.41571 -0.41181 -0.40557 -0.37706 -0.36795 -0.35843 -0.34814 -0.34123 -0.31968 -0.31366 -0.31046 -0.30961 -0.30402 -0.28550 -0.27255 -0.26726 -0.25761 -0.07062 -0.05098 -0.01320 -0.00709 -0.00397 0.00493 0.01154 0.01695 0.01887 0.02674 0.03390 0.03608 0.04235 0.04768 0.05335 0.05507 0.05960 0.06136 0.06675 0.07363 0.07846 0.07897 0.08523 0.08983 0.09078 0.10083 0.10382 0.10877 0.11296 0.11695 0.12349 0.12544 0.13208 0.13278 0.13583 0.13875 0.14610 0.15051 0.15484 0.15680 0.16015 0.16282 0.16446 0.16575 0.16954 0.17632 0.17942 0.18479 0.18774 0.19091 0.19395 0.20184 0.20439 0.20895 0.21059 0.21434 0.21915 0.22174 0.22698 0.23042 0.23403 0.23554 0.24028 0.24204 0.24410 0.24951 0.25224 0.26056 0.26316 0.26913 0.27323 0.27680 0.27953 0.28211 0.28930 0.29638 0.29826 0.30054 0.30266 0.30565 0.31284 0.31775 0.32032 0.32579 0.33055 0.33504 0.34213 0.34340 0.34496 0.34827 0.35225 0.36168 0.36475 0.37188 0.37738 0.38302 0.38707 0.39680 0.39892 0.40551 0.41299 0.42640 0.42668 0.44557 0.45034 0.45931 0.46696 0.47212 0.47515 0.48630 0.49115 0.51008 0.51596 0.52138 0.53879 0.55318 0.55583 0.55831 0.57270 0.58329 0.59131 0.59633 0.61756 0.62838 0.63076 0.64015 0.64990 0.66257 0.66996 0.67100 0.68049 0.68689 0.69610 0.69806 0.70955 0.71174 0.71827 0.71951 0.73343 0.74210 0.74804 0.75941 0.76379 0.77504 0.78253 0.79575 0.81302 0.83768 0.84245 0.84537 0.85011 0.85435 0.86826 0.87854 0.87949 0.89584 0.90161 0.90329 0.90616 0.91557 0.92304 0.93103 0.93761 0.94762 0.95300 0.95984 0.96137 0.97971 0.98746 1.00648 1.02059 1.03295 1.04018 1.04243 1.06989 1.07891 1.09186 1.11104 1.12009 1.14293 1.15086 1.16525 1.16905 1.18833 1.19107 1.19949 1.21090 1.21638 1.22092 1.23137 1.24433 1.25845 1.26953 1.28700 1.29432 1.32725 1.33847 1.35790 1.36032 1.37507 1.40793 1.41692 1.42301 1.44863 1.46412 1.46840 1.48327 1.49864 1.51637 1.53380 1.54264 1.55313 1.55637 1.58284 1.58686 1.59728 1.61052 1.63241 1.63711 1.65085 1.65765 1.67239 1.67686 1.69077 1.70134 1.70625 1.71739 1.73130 1.73692 1.74105 1.76953 1.78357 1.79092 1.79501 1.80370 1.82176 1.82486 1.82929 1.84039 1.85540 1.88431 1.89425 1.90792 1.91359 1.94178 1.95715 1.96177 1.96990 2.00450 2.01167 2.01707 2.05224 2.05476 2.09482 2.11478 2.11809 2.14034 2.16897 2.17500 2.18940 2.19703 2.22099 2.22861 2.24765 2.27159 2.27675 2.31348 2.36579 2.36820 2.38742 2.39579 2.41474 2.42942 2.44219 2.44357 2.45461 2.47707 2.47933 2.49674 2.50724 2.54002 2.54445 2.56814 2.58206 2.58755 2.60360 2.61892 2.65165 2.66261 2.67094 2.68571 2.71466 2.72682 2.73011 2.73577 2.74763 2.78606 2.80867 2.81466 2.82505 2.84321 2.85597 2.86129 2.86886 2.87807 2.88491 2.90270 2.91215 2.94944 2.95664 2.97691 2.98550 3.00870 3.02098 3.03612 3.04351 3.05230 3.08976 3.15233 3.15687 3.17313 3.20922 3.24670 3.27027 3.28948 3.29715 3.34480 3.40890 3.49858 3.51891 3.55190 3.55666 3.62316 3.63845 3.68160 3.69102 3.73116 3.74079 3.77270 3.78156 3.79362 3.82709 3.84750 3.86171 3.86741 3.91297 3.96354 4.01392 4.01585 4.04830 4.07304 4.13460 4.27879 4.38851 4.45145 4.53007 4.78749 4.82688 4.87044 4.93444 5.02923 5.05822 5.07197 5.09052 5.14258 5.15896 5.19477 5.38296 5.67201 5.83240 6.20649 7.96076 9.76290 17.28226 17.46632 17.49631 23.66260 23.71110 23.77797 23.82641 23.85675 23.91453 23.94275 24.11545 25.80415 25.96197 26.52621 35.34341 35.45190 35.57763 35.60731 35.64680 49.89779 49.90235 49.98357 189.12617 215.75372 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530800 0.123794 -0.182161 -0.169022 -0.169043 0.192265 -0.148144 -0.025067 -0.024379 -0.183965 -0.101281 -0.438064 -1.096122 -0.062395 0.775783 -0.273234 -0.249511 -0.584745 0.211372 0.208890 0.225542 0.238072 0.217388 0.203129 0.216146 0.182381 0.204324 0.177248 -0.00000 -2.3346 10.2127 3.4318 11.0239 -135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406 -8.7787 -9.3823 18.1610 -21.0311 -19.7692 -6.5406 -119.6779 86.1851 6.8626 45.8697 19.2486 76.0887 -18.6857 13.4227 16.7653 2.1189 -5912.4235 -1991.8623 -621.5531 -329.3215 -161.6988 -132.9456 -60.3756 -24.5226 -3.6876 -1394.6469 -1006.7873 -372.8199 -34.6511 -73.7732 -23.0755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-19T00:00:00.000 0 Electronic spectrum Thiamethoxam/ CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8737574 RMSD=2.380e-09 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.4719184576 -1.9616722771 -1.0500087699 0 -1.6652233421 -1.3621023108 -0.098686593 0 1.7666493251 3.0749157345 0.5316935076 0 3.7943701592 -1.0319255012 0.5601375434 0 2.7677457574 -2.8050110267 -0.1729649492 0 0.6832052824 1.0198298092 0.7027117324 0 2.4637060072 1.1912795112 -0.752364106 0 1.6217167892 -0.9386611072 -0.066085588 0 -3.7800731991 -0.1561346027 0.7888335909 0 2.775036579 -1.5913773023 0.1007449846 0 0.4922129362 2.4511283004 0.5066797032 0 1.6505719385 0.4225123033 -0.0205465092 0 -0.138586832 0.285708678 1.6737625302 0 2.5354275477 2.657231507 -0.5668074856 0 -1.471762692 -0.1195816088 1.1224594512 0 3.3757382953 0.6634532919 -1.7646189538 0 -2.6947039833 0.3837124237 1.4484514198 0 -3.384691716 -1.0650316408 -0.0367163095 0 -0.0067762536 2.6453751542 -0.4497196466 0 -0.0958082431 2.854093152 1.3272659222 0 -0.3045746905 0.9403708312 2.5315839949 0 0.4247414697 -0.5795734597 2.0188074225 0 3.5706040596 2.9328910409 -0.3584825538 0 2.1997604239 3.1323480774 -1.4968559069 0 4.3714329906 0.5063045831 -1.3455892337 0 3.433610753 1.386791739 -2.5804074082 0 2.9943174297 -0.2746041511 -2.1651111769 0 -2.856693265 1.1623823832 2.1819301111 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4719,-1.9617,-1.05;-1.6652,-1.3621,-.0987;1.7666,3.0749,.5317;3.7944,-1.0319,.5601;2.7677,-2.805,-.173;.6832,1.0198,.7027;2.4637,1.1913,-.7524;1.6217,-.9387,-.0661;-3.7801,-.1561,.7888;2.775,-1.5914,.1007;.4922,2.4511,.5067;1.6506,.4225,-.0205;-.1386,.2857,1.6738;2.5354,2.6572,-.5668;-1.4718,-.1196,1.1225;3.3757,.6635,-1.7646;-2.6947,.3837,1.4485;-3.3847,-1.065,-.0367;-.0068,2.6454,-.4497;-.0958,2.8541,1.3273;-.3046,.9404,2.5316;.4247,-.5796,2.0188;3.5706,2.9329,-.3585;2.1998,3.1323,-1.4969;4.3714,.5063,-1.3456;3.4336,1.3868,-2.5804;2.9943,-.2746,-2.1651;-2.8567,1.1624,2.1819; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiamethoxam/ CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 916 A 808 A 808 1185 916 75 75 1630.4547503942 28 28 28 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 -0.0307578156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.023580 0.000000 8.172437 5.644666 0.000000 8.472811 5.509104 4.580241 0.000000 7.341196 4.662480 6.006020 2.176058 0.000000 6.207792 3.439616 2.329480 3.729527 4.443144 0.000000 7.624473 4.898480 2.383858 2.904474 4.049504 2.305824 0.000000 6.256760 3.314263 4.060436 2.263024 2.192731 2.303810 2.390935 0.000000 2.668325 2.591262 6.424324 7.628336 7.128502 4.616402 6.570814 5.524723 0.000000 7.347089 4.450646 4.793418 1.250227 1.244137 3.399489 2.927098 1.335671 6.745580 0.000000 6.821927 4.422864 1.419128 4.799871 5.767752 1.457231 2.656915 3.618634 5.012969 4.660249 0.000000 6.650490 3.766358 2.711768 2.654892 3.418803 1.347475 1.337067 1.362241 5.521036 2.309737 2.394796 0.000000 5.589939 2.861377 3.565659 4.294703 4.627064 1.468746 3.671250 2.761308 3.773427 3.806184 2.539495 2.467891 0.000000 8.406584 5.832637 1.404345 4.057687 5.481348 2.779117 1.479389 3.743799 7.045448 4.307402 2.317235 2.464821 4.218368 0.000000 4.136889 1.752850 4.587061 5.374080 5.182961 2.473527 4.552058 3.413670 2.332582 4.609272 3.293165 3.368873 1.498517 5.159640 0.000000 8.305882 5.682385 3.698293 2.907586 3.864358 3.669395 1.461186 2.920339 7.641825 2.987421 4.082805 2.464963 4.931089 2.473060 5.696194 0.000000 3.860262 2.549772 5.290245 6.700837 6.529572 3.517249 5.666123 4.761721 1.380057 5.969535 3.913768 4.587034 2.567899 6.048507 1.362043 6.874034 0.000000 1.735738 1.746042 6.633142 7.203906 6.395200 4.630463 6.309267 5.008089 1.289943 6.183703 5.262039 5.250422 3.909915 7.013134 2.428345 7.188652 2.186473 0.000000 6.443813 4.351270 2.071887 5.384335 6.122195 2.108689 2.882581 3.955310 4.860066 5.098192 1.096094 2.805728 3.177196 2.544926 3.501845 4.135019 3.992885 5.034680 0.000000 6.927725 4.719397 2.037264 5.551857 6.517369 2.088409 3.693362 4.390479 4.788026 5.432155 1.086973 3.283143 2.592005 3.248026 3.282977 5.139094 3.587719 5.294973 1.791415 0.000000 6.214211 3.751143 3.584106 4.957611 5.548119 2.080095 4.302400 3.740220 4.039628 4.669340 2.649056 3.256401 1.091784 4.540182 2.114582 5.663810 2.682492 4.483852 3.447303 2.270748 0.000000 5.941810 3.076375 4.167435 3.699559 3.904626 2.087343 3.869456 2.430735 4.401432 3.197905 3.387659 2.581821 1.088627 4.649442 2.147501 4.956593 3.314237 4.355758 4.084131 3.541083 1.762122 0.000000 9.440187 6.777046 2.016640 4.075991 5.796768 3.622569 2.100851 4.344258 8.055487 4.616581 3.233743 3.178478 4.989558 1.091319 6.077519 2.676853 7.001243 8.028889 3.590075 4.036154 5.228731 5.280660 0.000000 8.405951 6.090407 2.075065 4.910721 6.109626 3.405990 2.095634 4.353660 7.197007 5.019647 2.719179 3.134375 4.860457 1.096995 5.560211 2.747738 6.339212 7.136954 2.490470 3.650031 5.225398 5.411926 1.793011 0.000000 9.186030 6.441035 4.111794 2.516137 3.861563 4.249973 2.111996 3.359463 8.452316 3.006765 4.718219 3.027515 5.431890 2.933241 6.373848 1.091645 7.599473 8.021204 4.954485 5.710736 6.089822 5.298554 2.739348 3.411033 0.000000 8.720764 6.301862 3.913272 3.980372 4.879587 4.298635 2.078625 3.874597 8.109849 4.061008 4.394854 3.265264 5.663121 2.544668 6.327960 1.091823 7.402305 7.679261 4.237939 5.466231 6.348683 5.837179 2.710376 2.396547 1.783128 0.000000 7.735265 5.211917 4.472047 2.939490 3.228458 3.903999 2.103858 2.594400 7.391359 2.629844 4.563837 2.625030 4.986581 3.370581 5.547795 1.088957 6.771719 6.771012 4.524976 5.615543 5.866668 4.919441 3.726129 3.561630 1.782661 1.767961 0.000000 4.776411 3.604696 5.268431 7.189008 7.274617 3.839178 6.075983 5.433610 2.128811 6.605369 3.960114 5.070873 2.900844 6.234188 2.164242 7.393739 1.081923 3.187875 4.152936 3.348854 2.585509 3.718714 7.134322 6.556062 8.069674 7.892917 7.429403 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8269,-.772,1.0622;1.9851,-.7568,.0296;-2.5297,2.6313,.0191;-3.336,-1.7654,-.9796;-1.8733,-3.3132,-.5325;-.9147,1.0248,-.4683;-2.7035,.4026,.8469;-1.2887,-1.2298,-.1779;3.7003,1.1298,-.4326;-2.2115,-2.1162,-.5608;-1.133,2.38,.0209;-1.6934,.0518,.0441;.0992,.7596,-1.4973;-3.1756,1.8009,.9494;1.4804,.6181,-.9335;-3.4546,-.5515,1.6598;2.5221,1.4869,-1.0562;3.5553,-.005,.1634;-.7282,2.4936,1.0332;-.6626,3.0896,-.6549;.0952,1.6009,-2.1931;-.1941,-.1313,-2.0498;-4.2419,1.8276,.7186;-3.005,2.1404,1.9785;-4.3582,-.8765,1.1408;-3.7285,-.0595,2.5952;-2.8363,-1.4162,1.896;2.4772,2.4174,-1.6063; 0.5736613 0.2004226 0.1687193 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= 808 RedAO= T EigKep= 2.30D-06 NBF= 808 NBsUse= 808 1.00D-06 EigRej= -1.00D+00 NBFU= 808 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= 901 901 901 901 901 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87641689995 -1668.94334279741 -0.066925897461 -1668.94280594538 0.000536852026 -1668.94403201337 -0.001226067987 -1668.94406345118 -0.000031437816 -1668.94406937481 -0.000005923622 -1668.94407055674 -0.000001181934 -1668.94407061138 -0.000000054636 -1668.94407063123 -0.000000019858 -1668.94407063223 -0.000000000998 -1668.94407063221 0.000000000024 -1668.94407063 11 1.663795468595e+03 -7.194242465125e+03 2.231076291592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245024496 LenY= 4244184524 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. PT16619.700S 2023-05-19T16:29:49.000 -101.57958 -88.90259 -19.16691 -19.14164 -19.13943 -14.56394 -14.38084 -14.37527 -14.34264 -14.33738 -10.31893 -10.29768 -10.27455 -10.27274 -10.23529 -10.22465 -10.21821 -10.20837 -9.49381 -7.98688 -7.25792 -7.24897 -7.24856 -5.94960 -5.94609 -5.94341 -1.22475 -1.10097 -1.03700 -1.02131 -0.99557 -0.95945 -0.93432 -0.87904 -0.83096 -0.77695 -0.76230 -0.74064 -0.72357 -0.69141 -0.64850 -0.60061 -0.58598 -0.57293 -0.56739 -0.55375 -0.53319 -0.52434 -0.51563 -0.51469 -0.50849 -0.48876 -0.47476 -0.46167 -0.45870 -0.45131 -0.44158 -0.42675 -0.41405 -0.40984 -0.40418 -0.37475 -0.36674 -0.35764 -0.34654 -0.33979 -0.31835 -0.31256 -0.30936 -0.30800 -0.30256 -0.28419 -0.27151 -0.26621 -0.25641 -0.06830 -0.05136 -0.01607 -0.00586 -0.00483 0.00322 0.00909 0.01496 0.01713 0.02495 0.03260 0.03437 0.04024 0.04598 0.05129 0.05334 0.05760 0.06026 0.06551 0.07193 0.07510 0.07693 0.08325 0.08698 0.08763 0.09773 0.10120 0.10487 0.10935 0.11341 0.11931 0.12188 0.12793 0.12939 0.13260 0.13392 0.14049 0.14581 0.15040 0.15135 0.15470 0.15789 0.16145 0.16303 0.16515 0.16951 0.17457 0.17852 0.18183 0.18551 0.19019 0.19256 0.19782 0.19992 0.20354 0.20810 0.21072 0.21517 0.21846 0.22196 0.22303 0.22545 0.22904 0.23355 0.23831 0.24081 0.24265 0.24743 0.25346 0.25784 0.26130 0.26630 0.26892 0.26940 0.27346 0.27731 0.28367 0.28490 0.28942 0.29115 0.29309 0.29670 0.30352 0.30662 0.31183 0.31501 0.31550 0.32324 0.32418 0.33017 0.33357 0.33582 0.33938 0.34271 0.34868 0.35293 0.35593 0.35816 0.36006 0.36778 0.36972 0.36993 0.38042 0.38484 0.38723 0.38841 0.39681 0.39741 0.40790 0.41369 0.41811 0.42091 0.42424 0.43391 0.43563 0.43901 0.45135 0.45737 0.46114 0.47025 0.47340 0.47641 0.48434 0.49149 0.49905 0.50414 0.50746 0.51368 0.51985 0.52512 0.53003 0.53142 0.54946 0.55409 0.55799 0.56290 0.56849 0.57371 0.57681 0.58307 0.58630 0.58874 0.59600 0.60517 0.61095 0.62106 0.62819 0.63021 0.63283 0.63425 0.64092 0.64576 0.65566 0.65708 0.65932 0.66879 0.67252 0.68456 0.68790 0.69083 0.69632 0.70472 0.71121 0.71627 0.72064 0.72612 0.73184 0.73926 0.74056 0.74448 0.74687 0.75823 0.76281 0.76427 0.77442 0.77691 0.78896 0.79368 0.79976 0.80476 0.81314 0.81551 0.82063 0.82489 0.83890 0.85114 0.85312 0.86344 0.86951 0.87658 0.88925 0.89399 0.90481 0.90994 0.91418 0.92001 0.92668 0.93231 0.93655 0.94095 0.96127 0.96263 0.96944 0.97867 0.98873 0.99007 0.99764 1.00092 1.01741 1.02007 1.03129 1.03540 1.04274 1.05210 1.05582 1.05777 1.06587 1.07096 1.07525 1.08415 1.08996 1.09953 1.10135 1.10633 1.10891 1.11223 1.12203 1.12990 1.13226 1.13865 1.14316 1.14369 1.15302 1.15914 1.16383 1.16520 1.17092 1.17635 1.17873 1.18215 1.18694 1.19461 1.19885 1.20168 1.20836 1.21311 1.22014 1.22211 1.24233 1.24719 1.25339 1.25553 1.25795 1.26879 1.27696 1.28255 1.29409 1.30092 1.31374 1.32500 1.33290 1.35050 1.35219 1.36143 1.36491 1.36682 1.37674 1.38386 1.38484 1.39653 1.41220 1.42049 1.42827 1.44130 1.45387 1.45637 1.46690 1.47510 1.47576 1.49056 1.49452 1.50501 1.51042 1.51447 1.52079 1.52977 1.53864 1.54252 1.54337 1.55897 1.55932 1.56521 1.58566 1.58798 1.59848 1.60332 1.61573 1.62711 1.63344 1.64814 1.65573 1.66918 1.69001 1.69394 1.69852 1.71721 1.73048 1.75230 1.75559 1.76897 1.77534 1.79025 1.79908 1.81412 1.82003 1.83077 1.83410 1.85039 1.87067 1.88185 1.89305 1.90094 1.91038 1.91527 1.92264 1.93828 1.94019 1.95246 1.95734 1.96552 1.97741 1.98487 2.00404 2.02056 2.02959 2.03870 2.05195 2.05488 2.06232 2.06631 2.08414 2.08764 2.09992 2.11062 2.11984 2.12031 2.13968 2.14919 2.16021 2.16615 2.17059 2.18492 2.20136 2.20862 2.22225 2.22403 2.24081 2.24368 2.25336 2.27091 2.29507 2.31235 2.31481 2.32460 2.35390 2.37823 2.38788 2.39305 2.42632 2.43458 2.43775 2.45985 2.46290 2.46627 2.50494 2.50745 2.52224 2.53634 2.54693 2.54884 2.57614 2.59594 2.60694 2.62165 2.64753 2.66240 2.68797 2.69328 2.69757 2.71347 2.72417 2.76766 2.77622 2.78488 2.79009 2.79314 2.81606 2.82733 2.84451 2.84577 2.85158 2.86509 2.87852 2.88546 2.89265 2.90263 2.91280 2.92916 2.93316 2.94936 2.95597 2.96945 2.98304 3.00434 3.01255 3.02477 3.03893 3.04381 3.04947 3.06613 3.07989 3.08309 3.09520 3.10948 3.11372 3.13368 3.13659 3.15865 3.17578 3.17800 3.18760 3.20204 3.23166 3.23297 3.23787 3.24619 3.26645 3.27087 3.27547 3.28636 3.30044 3.32001 3.32129 3.33464 3.33870 3.34788 3.35965 3.37368 3.37897 3.38970 3.40486 3.41215 3.41956 3.43575 3.45218 3.46242 3.46862 3.48175 3.48492 3.51306 3.52828 3.53760 3.54477 3.54766 3.55967 3.56716 3.59675 3.60516 3.61286 3.63382 3.64028 3.65056 3.65968 3.66284 3.70974 3.72388 3.73177 3.73871 3.76075 3.77166 3.78030 3.78947 3.82294 3.83135 3.85493 3.88019 3.89717 3.90713 3.92292 3.93359 3.94559 3.95735 3.96845 3.99189 4.00171 4.02252 4.03616 4.04312 4.05209 4.08618 4.10351 4.11369 4.12550 4.14151 4.15074 4.15772 4.18307 4.18666 4.20818 4.21483 4.22307 4.25319 4.25794 4.26392 4.28201 4.28588 4.29038 4.31395 4.32298 4.33434 4.35970 4.36734 4.37223 4.38669 4.40755 4.42731 4.45204 4.46284 4.46916 4.48443 4.48911 4.49447 4.51794 4.51955 4.53341 4.54564 4.54950 4.57936 4.59839 4.60856 4.61380 4.62298 4.63307 4.66468 4.67656 4.69932 4.72405 4.75291 4.76088 4.77617 4.77745 4.78935 4.80361 4.82203 4.85835 4.87033 4.88937 4.90654 4.92138 4.93932 4.96276 5.01239 5.04022 5.04428 5.04704 5.06157 5.07286 5.08684 5.09911 5.11476 5.13054 5.13359 5.14177 5.14583 5.15340 5.17848 5.21631 5.23624 5.25327 5.25462 5.27032 5.28082 5.33017 5.33632 5.38256 5.40704 5.42016 5.47008 5.48035 5.49006 5.50439 5.57221 5.59624 5.60534 5.61438 5.62731 5.64845 5.69050 5.70533 5.71564 5.72528 5.75677 5.78533 5.80845 5.83597 5.85256 5.85730 5.86510 5.88760 5.93333 5.96502 5.99692 6.06453 6.15193 6.16730 6.18156 6.28297 6.32574 6.34471 6.39715 6.46201 6.47532 6.53849 6.61767 7.12333 7.15322 7.16823 7.20645 7.22322 7.26915 7.30555 7.31172 7.32633 7.35559 7.36209 7.39019 7.40273 7.42733 7.45542 7.47983 7.48902 7.50146 7.53186 7.56621 7.59410 7.65661 7.66442 7.73771 7.75633 7.79232 7.84056 7.87697 7.95798 7.97260 8.02116 8.05962 8.07385 8.10291 8.14235 8.18056 8.21475 8.24195 8.29256 8.36104 8.38459 8.43179 8.46381 8.63383 10.01359 10.15815 10.39291 10.39776 10.41353 10.48654 10.51882 10.52082 10.58406 10.59749 10.65039 10.69404 10.71653 10.78754 10.82183 10.91118 10.94780 10.98415 11.03174 11.17436 11.31211 11.34380 11.40932 11.48958 11.55076 11.76209 14.32303 14.34532 14.39038 14.40221 14.46164 14.47832 14.55948 14.59018 14.61033 14.66282 14.84524 14.89759 15.08675 15.10348 15.41812 17.43452 17.93841 17.99108 24.28581 24.34461 24.38415 24.40402 24.52329 24.70717 25.22084 25.54064 25.92904 26.41552 28.03842 36.05882 36.15665 36.17102 36.25693 36.28541 50.22598 50.30853 50.44843 189.57463 216.03063 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H -0.395470 -0.127739 -0.690423 -0.499199 -0.576446 -0.569530 -0.728536 -0.457555 -0.784077 0.325361 0.394360 1.282414 -0.719676 0.309463 0.958473 -0.152412 0.002735 0.643631 0.168780 0.171469 0.200347 0.209457 0.169193 0.168677 0.168770 0.158936 0.179550 0.189447 -0.00000 -2.3302 10.1999 3.3174 10.9760 -134.7824 -135.2790 -108.5009 -21.0929 -19.3084 -6.5274 -8.5950 -9.0916 17.6866 -21.0929 -19.3084 -6.5274 -117.8832 84.9297 6.4202 44.6284 20.6171 73.3993 -18.0889 13.1793 16.1770 2.5546 -5880.2143 -1974.3247 -621.4257 -325.8296 -154.7429 -134.4477 -59.2766 -22.6628 -3.6677 -1387.1873 -1004.6382 -373.0815 -34.0742 -71.6632 -22.5010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-19T00:00:00.000 0 Single Point Thiamethoxam/ CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.9440706 RMSD=9.606e-09 Dipole=-0.2944357,4.2850942,-0.4459049 Quadrupole=-16.7213816,2.0068055,14.7145762,15.8091122,-9.82999,-2.9389542 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.4719184576 -1.9616722771 -1.0500087699 0 -1.6652233421 -1.3621023108 -0.098686593 0 1.7666493251 3.0749157345 0.5316935076 0 3.7943701592 -1.0319255012 0.5601375434 0 2.7677457574 -2.8050110267 -0.1729649492 0 0.6832052824 1.0198298092 0.7027117324 0 2.4637060072 1.1912795112 -0.752364106 0 1.6217167892 -0.9386611072 -0.066085588 0 -3.7800731991 -0.1561346027 0.7888335909 0 2.775036579 -1.5913773023 0.1007449846 0 0.4922129362 2.4511283004 0.5066797032 0 1.6505719385 0.4225123033 -0.0205465092 0 -0.138586832 0.285708678 1.6737625302 0 2.5354275477 2.657231507 -0.5668074856 0 -1.471762692 -0.1195816088 1.1224594512 0 3.3757382953 0.6634532919 -1.7646189538 0 -2.6947039833 0.3837124237 1.4484514198 0 -3.384691716 -1.0650316408 -0.0367163095 0 -0.0067762536 2.6453751542 -0.4497196466 0 -0.0958082431 2.854093152 1.3272659222 0 -0.3045746905 0.9403708312 2.5315839949 0 0.4247414697 -0.5795734597 2.0188074225 0 3.5706040596 2.9328910409 -0.3584825538 0 2.1997604239 3.1323480774 -1.4968559069 0 4.3714329906 0.5063045831 -1.3455892337 0 3.433610753 1.386791739 -2.5804074082 0 2.9943174297 -0.2746041511 -2.1651111769 0 -2.856693265 1.1623823832 2.1819301111