Gaussian 16 GINC-DEPAZ19 APULGAR Optimization pyrithiobac_Na CONF3 octanol EM64L-G16RevC.01 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 84 84 544 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H11ClN2O4S)] C1[X(C13H11ClN2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 315.6680999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7381,-2.2299,-2.5341;-.8216,1.0631,1.3299;3.3687,-1.129,-.1404;3.5268,3.2458,1.4137;-.6253,.7068,-1.9569;-2.8306,1.0155,-1.7289;1.4511,-.0893,.5403;1.5288,2.1357,1.3278;-1.3211,-.5493,.7919;-1.7661,-.7277,-.5152;-1.322,-1.6085,1.6873;-2.1996,-1.9858,-.909;-1.7538,-2.8582,1.2721;-2.1919,-3.0543,-.0277;.9171,1.0092,1.0199;2.7637,-.0563,.3404;2.8405,2.1538,1.125;3.5351,1.0629,.6178;-1.8157,.4298,-1.4628;2.5847,-2.2846,-.423;2.8306,4.3776,1.9265;-.9854,-1.4569,2.7039;-1.7522,-3.689,1.9646;-2.5286,-4.0298,-.3512;4.6032,1.0836,.4545;1.8265,-2.0842,-1.1809;2.0994,-2.6736,.4727;3.2822,-3.0275,-.8019;3.5873,5.1435,2.0774;2.3482,4.1587,2.8794;2.0838,4.7464,1.2228;-.6727,1.4769,-2.548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967523/Gau-17143.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967523/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #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 pyrithiobac_Na CONF3 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 29 30 31 32 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 18 20 20 20 21 21 21 12 9 15 16 20 17 21 19 32 19 15 16 15 17 10 11 12 19 13 22 14 14 23 24 18 18 25 26 27 28 29 30 31 1.7293 1.7716 1.767 1.322 1.4248 1.3217 1.4243 1.3182 0.972 1.2017 1.3122 1.3282 1.3183 1.3274 1.3923 1.387 1.3877 1.4967 1.3859 1.0816 1.3851 1.3855 1.0816 1.0815 1.3873 1.3892 1.0807 1.0906 1.0904 1.0872 1.0872 1.0903 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 16 17 19 15 15 2 2 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 2 7 3 3 7 4 4 8 16 16 17 5 5 6 3 3 3 26 26 27 4 4 4 29 29 30 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 32 16 17 10 11 11 12 19 19 13 22 22 10 14 14 14 23 23 13 24 24 7 8 8 7 18 18 8 18 18 17 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 101.3258 118.5814 118.7739 110.5149 115.8766 115.7495 119.4606 119.9466 120.532 118.8446 120.387 120.7398 119.6988 119.9718 120.3293 119.4665 119.3916 121.1364 120.4774 120.0214 119.5011 119.3052 120.249 120.4453 119.3448 112.9276 127.7259 119.1351 118.2206 122.6443 119.4066 117.9625 122.6308 115.3724 122.3292 122.298 125.2583 111.7097 123.0312 111.8008 111.7937 105.6797 109.0901 109.2282 109.1515 105.6432 111.8045 111.7964 109.1532 109.1414 109.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 20 20 16 16 16 21 21 17 17 17 32 32 16 16 15 15 17 17 15 15 2 2 11 11 2 2 10 10 9 9 19 19 9 9 12 12 9 9 22 22 1 1 10 10 11 11 23 23 3 3 7 7 4 4 8 8 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 9 9 15 15 16 16 20 20 20 17 17 21 21 21 19 19 15 15 16 16 15 15 17 17 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 10 11 7 8 7 18 26 27 28 8 18 29 30 31 6 10 2 8 3 18 2 7 4 18 12 19 12 19 13 22 13 22 1 14 1 14 5 6 5 6 14 23 14 23 13 24 13 24 12 24 12 24 17 25 17 25 16 25 16 25 -93.3162 89.5041 -1.4939 178.946 -0.1604 179.7525 61.2506 -61.385 179.9809 -0.4789 179.5931 -179.494 61.8863 -60.8929 2.024 -178.2804 -179.6443 -0.1566 179.9506 0.0417 179.5713 0.0562 -179.762 0.1625 -177.7089 0.3612 -0.546 177.5241 177.967 -2.1197 0.8179 -179.2688 -179.2796 -0.1392 2.6573 -178.2023 79.1538 -101.1427 -102.813 76.8905 -0.4054 179.6978 179.6816 -0.2152 179.6852 -0.576 0.5442 -179.717 -0.2687 179.993 179.6287 -0.1096 -179.7629 0.0035 0.1468 179.9131 179.6708 -0.0956 -0.2547 179.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 565 A 544 A 875 565 1978.6677210777 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.50D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 7.30D-07 NBFU= 542 Berny optimization. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00856 0.01358 0.01361 0.01622 0.01914 0.02042 0.02225 0.02244 0.02266 0.02272 0.02279 0.02283 0.02287 0.02324 0.02436 0.02499 0.02586 0.02643 0.02703 0.02749 0.02777 0.04691 0.05239 0.06492 0.10168 0.10244 0.10766 0.10772 0.14330 0.15934 0.15999 0.16000 0.16000 0.16001 0.16001 0.16006 0.16022 0.16098 0.16452 0.21343 0.22253 0.23088 0.23773 0.23870 0.24901 0.24987 0.24999 0.25000 0.25000 0.25037 0.25096 0.25303 0.25629 0.26062 0.26795 0.28342 0.28604 0.30616 0.33739 0.34350 0.34758 0.34762 0.34776 0.35137 0.35161 0.35225 0.35806 0.35814 0.35828 0.35972 0.39424 0.41834 0.43588 0.44159 0.44946 0.46704 0.47684 0.47789 0.48031 0.50299 0.52984 0.56399 0.59635 0.60008 0.61060 0.61778 0.62796 0.64842 1.00167 -8.50509466e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.33146 3.39644 3.39057 2.53228 2.73275 2.53204 2.72994 2.52467 1.84099 2.28533 2.49941 2.52951 2.51394 2.52891 2.64859 2.63360 2.63447 2.84259 2.63145 2.04630 2.62840 2.62908 2.04773 2.04580 2.62913 2.63417 2.04166 2.06228 2.06213 2.05713 2.05722 2.06240 2.06254 1.76049 2.06148 2.06866 1.90964 2.01838 2.01298 2.09345 2.08992 2.09980 2.07117 2.10768 2.10405 2.09330 2.08980 2.10003 2.08807 2.07462 2.12050 2.10267 2.09385 2.08666 2.07869 2.09484 2.10965 2.07756 1.97449 2.23114 2.07803 2.06183 2.14332 2.08623 2.05193 2.14502 2.01541 2.13568 2.13209 2.17071 1.95826 2.15415 1.93133 1.93264 1.83008 1.91660 1.92617 1.92569 1.83055 1.93254 1.93216 1.92423 1.92437 1.91853 -1.50532 1.64276 -0.05592 3.08472 0.02641 -3.11513 1.05196 -1.07747 3.12879 -0.00096 3.13568 3.14045 1.06502 -1.06735 0.00962 3.13947 3.12564 -0.01485 -3.12689 0.01465 -3.13665 0.00389 -3.13907 0.00775 3.12323 -0.04391 -0.02488 3.09116 -3.13329 -0.00341 0.01481 -3.13849 -3.12493 0.01824 0.04216 -3.09786 1.57299 -1.58021 -1.59463 1.53535 0.00254 3.13847 -3.12727 0.00866 -3.14134 -0.00223 -0.00130 3.13780 -0.00927 3.13483 3.13796 -0.00112 3.13687 -0.00136 -0.00467 3.14029 3.13951 -0.00544 -0.00722 3.13102 -0.00001 0.00000 0.00000 0.00007 -0.00002 0.00005 -0.00002 -0.00000 0.00000 0.00006 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00001 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 0.00003 0.00009 0.00007 0.00007 -0.00004 0.00007 -0.00002 0.00003 0.00001 0.00010 0.00008 0.00005 0.00007 0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00007 0.00002 0.00002 -0.00016 -0.00013 -0.00008 0.00008 -0.00007 -0.00002 0.00003 0.00003 -0.00007 0.00001 -0.00004 0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00011 0.00009 -0.00003 -0.00006 0.00010 -0.00003 -0.00003 0.00006 -0.00003 0.00002 0.00001 -0.00011 0.00011 -0.00000 0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00009 0.00009 -0.00020 -0.00006 -0.00011 -0.00012 0.00005 0.00007 0.00007 -0.00006 -0.00008 0.00009 0.00007 0.00010 0.00020 0.00010 0.00001 -0.00015 0.00011 0.00012 -0.00008 0.00007 0.00002 0.00004 0.00006 -0.00002 -0.00013 -0.00021 -0.00014 -0.00023 0.00005 -0.00004 0.00014 0.00014 0.00021 0.00021 -0.00017 -0.00028 -0.00024 -0.00035 0.00003 -0.00005 0.00012 0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 0.00006 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00006 -0.00005 -0.00009 -0.00006 -0.00008 0.00005 -0.00006 0.00002 -0.00007 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00011 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00010 0.00013 -0.00001 0.00012 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00003 0.00008 -0.00001 -0.00007 -0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00001 0.00008 0.00004 -0.00012 0.00007 0.00005 0.00003 -0.00004 -0.00006 -0.00006 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00019 0.00009 0.00020 0.00011 -0.00022 -0.00001 0.00005 0.00001 0.00004 -0.00016 -0.00011 0.00018 0.00019 0.00018 -0.00011 0.00003 -0.00004 0.00005 0.00019 -0.00003 0.00000 -0.00009 0.00015 0.00010 0.00001 -0.00014 0.00010 -0.00005 0.00001 0.00006 -0.00009 -0.00004 0.00002 -0.00007 0.00017 0.00008 -0.00001 0.00012 -0.00017 -0.00003 0.00004 0.00014 -0.00001 0.00009 -0.00007 -0.00008 0.00001 -0.00000 0.00000 0.00002 -0.00010 -0.00008 -0.00018 -0.00016 0.00004 0.00006 -0.00013 -0.00015 -0.00008 -0.00010 -0.00006 0.00003 -0.00001 0.00011 -0.00010 0.00009 -0.00009 -0.00001 0.00001 0.00009 0.00005 0.00006 0.00003 0.00006 -0.00003 -0.00000 -0.00002 -0.00009 0.00001 -0.00000 0.00005 -0.00003 -0.00000 -0.00000 -0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00015 0.00001 -0.00003 -0.00007 -0.00007 0.00008 -0.00008 0.00000 0.00003 0.00003 -0.00007 -0.00001 -0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00007 0.00006 0.00005 -0.00007 0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00015 -0.00012 0.00009 0.00006 0.00003 -0.00007 -0.00005 -0.00006 0.00003 0.00004 0.00006 -0.00002 -0.00002 -0.00007 0.00009 0.00019 -0.00000 0.00005 -0.00034 -0.00014 0.00011 0.00009 0.00011 -0.00022 -0.00018 0.00027 0.00026 0.00029 0.00009 0.00012 -0.00003 -0.00010 0.00030 0.00009 -0.00007 -0.00001 0.00017 0.00013 0.00006 -0.00016 -0.00003 -0.00025 -0.00013 -0.00017 -0.00004 -0.00008 0.00015 0.00007 0.00037 0.00029 -0.00018 -0.00015 -0.00041 -0.00038 0.00007 0.00008 0.00011 0.00013 -0.00013 -0.00014 -0.00004 -0.00006 -0.00003 -0.00001 -0.00004 -0.00003 -0.00020 -0.00018 0.00001 0.00003 -0.00017 -0.00019 -0.00013 -0.00015 3.33140 3.39646 3.39056 2.53239 2.73265 2.53213 2.72985 2.52466 1.84100 2.28542 2.49946 2.52957 2.51397 2.52897 2.64855 2.63360 2.63445 2.84250 2.63147 2.04630 2.62844 2.62904 2.04773 2.04580 2.62909 2.63413 2.04165 2.06229 2.06214 2.05713 2.05722 2.06241 2.06255 1.76046 2.06163 2.06868 1.90961 2.01832 2.01291 2.09353 2.08984 2.09980 2.07120 2.10772 2.10398 2.09329 2.08978 2.10006 2.08814 2.07459 2.12046 2.10267 2.09385 2.08665 2.07871 2.09481 2.10966 2.07757 1.97442 2.23120 2.07808 2.06176 2.14335 2.08619 2.05193 2.14505 2.01542 2.13565 2.13211 2.17068 1.95841 2.15403 1.93142 1.93270 1.83011 1.91653 1.92612 1.92563 1.83057 1.93259 1.93221 1.92421 1.92435 1.91845 -1.50522 1.64295 -0.05592 3.08478 0.02607 -3.11527 1.05207 -1.07738 3.12890 -0.00118 3.13550 3.14072 1.06528 -1.06706 0.00971 3.13959 3.12561 -0.01494 -3.12659 0.01474 -3.13673 0.00388 -3.13890 0.00788 3.12329 -0.04407 -0.02492 3.09091 -3.13342 -0.00358 0.01477 -3.13857 -3.12477 0.01831 0.04254 -3.09757 1.57281 -1.58036 -1.59504 1.53497 0.00260 3.13855 -3.12716 0.00878 -3.14146 -0.00237 -0.00134 3.13775 -0.00930 3.13482 3.13791 -0.00115 3.13668 -0.00154 -0.00465 3.14031 3.13934 -0.00562 -0.00735 3.13088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.001113 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.211445e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 18 20 20 20 21 21 21 12 9 15 16 20 17 21 19 32 19 15 16 15 17 10 11 12 19 13 22 14 14 23 24 18 18 25 26 27 28 29 30 31 1.7629 1.7973 1.7942 1.34 1.4461 1.3399 1.4446 1.336 0.9742 1.2093 1.3226 1.3386 1.3303 1.3382 1.4016 1.3936 1.3941 1.5042 1.3925 1.0829 1.3909 1.3912 1.0836 1.0826 1.3913 1.3939 1.0804 1.0913 1.0912 1.0886 1.0886 1.0914 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 16 17 19 15 15 2 2 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 2 7 3 3 7 4 4 8 16 16 17 5 5 6 3 3 3 26 26 27 4 4 4 29 29 30 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 32 16 17 10 11 11 12 19 19 13 22 22 10 14 14 14 23 23 13 24 24 7 8 8 7 18 18 8 18 18 17 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 100.8686 118.1143 118.5256 109.4143 115.6449 115.3352 119.9458 119.7436 120.3095 118.6694 120.7613 120.5529 119.937 119.7366 120.323 119.6378 118.8667 121.4954 120.474 119.9685 119.5566 119.1004 120.0252 120.8743 119.0353 113.1297 127.835 119.0623 118.1343 122.8034 119.5322 117.5667 122.9004 115.4743 122.3655 122.1599 124.3726 112.2002 123.4236 110.657 110.7319 104.856 109.8134 110.3614 110.3337 104.8827 110.7266 110.7045 110.2505 110.2582 109.9235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 20 20 16 16 16 21 21 17 17 17 32 32 16 16 15 15 17 17 15 15 2 2 11 11 2 2 10 10 9 9 19 19 9 9 12 12 9 9 22 22 1 1 10 10 11 11 23 23 3 3 7 7 4 4 8 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 9 9 15 15 16 16 20 20 20 17 17 21 21 21 19 19 15 15 16 16 15 15 17 17 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 10 11 7 8 7 18 26 27 28 8 18 29 30 31 6 10 2 8 3 18 2 7 4 18 12 19 12 19 13 22 13 22 1 14 1 14 5 6 5 6 14 23 14 23 13 24 13 24 12 24 12 24 17 25 17 25 16 25 16 -86.2483 94.1233 -3.204 176.7417 1.513 -178.484 60.273 -61.7344 179.2665 -0.0551 179.6611 179.9344 61.0213 -61.1546 0.5509 179.8782 179.0862 -0.8507 -179.1577 0.8392 -179.7169 0.223 -179.8555 0.444 178.948 -2.5159 -1.4258 177.1103 -179.5243 -0.1955 0.8487 -179.8225 -179.045 1.0448 2.4157 -177.4945 90.1258 -90.5394 -91.3657 87.9691 0.1454 179.821 -179.1795 0.4962 -179.9853 -0.128 -0.0744 179.7829 -0.5313 179.6127 179.7917 -0.0643 179.7295 -0.078 -0.2674 179.9252 179.8806 -0.3115 -0.4134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0343197509 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 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7381,-2.2299,-2.5341;-.8216,1.0631,1.3299;3.3687,-1.129,-.1404;3.5268,3.2458,1.4137;-.6254,.7068,-1.9569;-2.8306,1.0155,-1.7289;1.4511,-.0893,.5403;1.5288,2.1357,1.3278;-1.3211,-.5493,.7919;-1.7661,-.7277,-.5152;-1.322,-1.6085,1.6873;-2.1996,-1.9858,-.909;-1.7538,-2.8582,1.2721;-2.1919,-3.0543,-.0277;.9171,1.0092,1.0199;2.7637,-.0563,.3404;2.8405,2.1537,1.125;3.5351,1.0628,.6178;-1.8157,.4298,-1.4628;2.5847,-2.2846,-.423;2.8306,4.3776,1.9265;-.9854,-1.4569,2.7039;-1.7522,-3.689,1.9646;-2.5286,-4.0298,-.3512;4.6032,1.0836,.4545;1.8265,-2.0842,-1.1809;2.0994,-2.6736,.4727;3.2822,-3.0275,-.8019;3.5873,5.1435,2.0774;2.3482,4.1587,2.8794;2.0838,4.7464,1.2228;-.6727,1.4769,-2.548; 0.000000 5.426461 0.000000 6.650946 4.952362 0.000000 9.209638 4.866256 4.645335 0.000000 3.663460 3.311802 4.756304 5.920122 0.000000 3.345004 3.659835 6.749385 7.434229 2.238422 0.000000 5.619928 2.667727 2.285065 4.024180 3.343821 4.970216 0.000000 7.223506 2.583633 4.024813 2.287300 4.179859 5.440883 2.361499 0.000000 3.986779 1.771619 4.816534 6.188005 3.101192 3.328922 2.821327 3.951990 0.000000 2.697600 2.739220 5.164126 6.893834 2.331851 2.375890 3.445638 4.738411 1.392278 0.000000 4.495718 2.741440 5.057007 6.866621 4.373314 4.564155 3.363650 4.719706 1.386960 2.413317 0.000000 1.729297 4.025765 5.685998 8.096664 3.290301 3.174571 4.361736 5.990889 2.393383 1.387685 2.766452 0.000000 3.981267 4.030994 5.587966 8.072441 4.940525 5.017054 4.298174 5.976459 2.397697 2.780941 1.385880 2.391023 0.000000 2.694479 4.546806 5.885524 8.629743 4.507963 4.457062 4.731329 6.528178 2.775805 2.414970 2.405858 1.385142 1.385523 0.000000 6.040143 1.767012 3.453769 3.459448 3.366266 4.647760 1.312193 1.318290 2.736884 3.545907 3.508828 4.733348 4.706892 5.222620 0.000000 6.577017 3.884209 1.322030 3.555051 4.164804 6.060338 1.328158 2.702785 4.139126 4.658597 4.573503 5.469745 5.396935 5.803561 2.237653 0.000000 7.982816 3.826558 3.557637 1.321742 4.858314 6.449933 2.702458 1.327358 4.973502 5.675720 5.638901 6.831891 6.800664 7.333280 2.240571 2.346486 0.000000 7.754334 4.414551 2.325264 2.323515 4.905612 6.784682 2.382517 2.383334 5.119732 5.709029 5.645514 6.671718 6.616320 7.082795 2.649209 1.387290 1.389178 0.000000 3.012058 3.031157 5.572843 6.689262 1.318231 1.201652 3.866985 4.677922 2.507340 1.496711 3.784347 2.507798 4.277182 3.786843 3.737317 4.945573 5.598926 5.775842 0.000000 5.726413 5.087472 1.424771 5.903084 4.648176 6.474679 2.651855 4.870233 4.443171 4.621896 4.491401 4.818137 4.693041 4.854267 3.963824 2.362198 4.707514 3.632093 5.273733 0.000000 9.724503 4.967999 5.906266 1.424270 6.363867 7.530980 4.876194 2.660673 6.542025 7.290829 7.289382 8.592746 8.590831 9.180274 3.978587 4.709539 2.363867 3.632664 6.975678 7.068603 0.000000 5.577308 2.874939 5.211137 6.643830 5.151153 5.400705 3.533923 4.595865 2.142982 3.391792 1.081598 3.848030 2.145782 3.386589 3.540853 4.648028 5.492490 5.579997 4.648709 4.817483 7.014846 0.000000 4.831088 4.883740 6.099802 8.732833 5.997545 6.077584 5.024714 6.715452 3.379160 3.862501 2.142507 3.370287 1.081566 2.136665 5.485521 6.018935 7.478962 7.235270 5.358676 5.145955 9.277556 2.473190 0.000000 2.837033 5.628243 6.575493 9.628982 5.351256 5.238715 5.671041 7.569348 3.857283 3.392950 3.387320 2.144180 2.146587 1.081487 6.256582 6.653980 8.321194 7.977631 4.651026 5.403354 10.227085 4.281938 2.466153 0.000000 8.590987 5.495045 2.602575 2.598814 5.770095 7.748124 3.364294 3.364735 6.154416 6.692483 6.623862 7.586668 7.524488 7.970411 3.729908 2.167032 2.168426 1.080700 6.730896 4.023565 4.019841 6.538107 8.090025 8.812385 0.000000 4.763230 4.818938 2.091271 6.167013 3.795224 5.621181 2.661429 4.918325 4.019329 3.897497 4.285577 4.036465 4.408496 4.291661 3.903827 2.702765 4.930067 4.007325 4.434585 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4.31062 4.42789 4.59877 4.84250 4.90723 5.00076 5.01095 5.04614 5.09153 5.16408 5.29022 5.38009 5.40466 5.43124 5.62211 5.79298 5.86216 5.86319 8.08087 9.80586 17.40366 17.57651 17.60042 23.49147 23.74132 23.82886 23.91768 23.92449 23.93147 23.93570 23.94983 23.96066 24.06899 24.08586 24.11906 24.18541 25.87339 26.19343 26.72781 35.64478 35.72143 49.88858 49.94856 49.98812 49.99599 189.27145 215.80346 1-A. -1.4488 4.0471 0.9719 4.4071 -129.8959 -135.4939 -123.8955 21.8784 7.0404 6.6391 -0.1342 -5.7321 5.8663 21.8784 7.0404 6.6391 -71.9938 49.2910 -23.9702 -30.1853 -0.7452 28.2695 12.1207 0.6169 -5.5249 3.8196 -6121.1554 -1905.0632 -1034.8167 386.4672 6.9299 158.2434 -13.5254 -16.4802 98.5886 -1350.4799 -1250.0565 -475.4829 14.9773 34.8081 29.8205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6680999999998 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1.091313 7.265823 4.980253 5.106727 4.706874 4.515211 0.000000 5.480182 4.850648 2.097440 6.205775 4.825818 6.407638 2.664702 4.950874 4.053446 4.331899 3.882713 4.400531 3.983824 4.244813 3.924142 2.714159 4.954272 4.026855 5.217929 1.091232 7.297882 4.184403 4.357295 4.775614 4.539859 1.785795 0.000000 5.981082 6.217911 2.020760 6.699040 5.292925 7.216333 3.734221 5.894331 5.483265 5.426824 5.524183 5.374380 5.489268 5.412537 5.051842 3.247300 5.576458 4.363320 6.010951 1.088585 7.964769 5.935944 5.885709 5.756157 4.523818 1.789603 1.789236 0.000000 10.708841 6.123820 6.698587 2.019880 7.413800 8.366469 5.900313 3.750415 7.704534 8.364862 8.492343 9.650174 9.765931 10.296902 5.074381 5.574494 3.249462 4.357520 7.955455 7.959762 1.088636 8.245707 10.463004 11.325292 4.503825 8.138711 8.171633 8.718837 0.000000 9.796336 4.747070 6.206459 2.096186 6.765996 7.482037 4.954676 2.684927 6.395733 7.253676 7.061029 8.547139 8.391774 9.064480 3.946988 4.953748 2.714406 4.022362 7.063090 7.293365 1.091374 6.701006 9.031538 10.116282 4.524645 7.476570 7.292509 8.172442 1.788489 0.000000 9.246038 4.748018 6.202120 2.095973 5.923329 6.669338 4.959473 2.687215 6.370291 6.916162 7.329069 8.253922 8.604622 9.021703 3.950366 4.952834 2.715011 4.019384 6.368409 7.282460 1.091449 7.224010 9.404121 10.067470 4.517400 7.248629 7.497035 8.158580 1.788634 1.787227 0.000000 4.097249 4.113236 5.213544 6.057602 0.974211 2.343944 4.051186 4.594385 4.069258 3.210612 5.377794 4.067132 5.919111 5.377292 4.017924 4.644373 5.128679 5.194607 1.897164 5.217609 6.484175 6.155209 6.987988 6.148573 5.948283 4.325320 5.692026 6.008969 7.367348 6.894734 5.821720 0.000000 C13H11ClN2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1838,.0986,-1.3431;-.3896,-1.5491,1.2337;-1.5057,2.9461,-.6619;-4.8702,-.2942,-.3948;.8362,-.7731,-1.9864;1.9338,-2.6141,-1.2956;-1.0309,.8683,.2255;-2.7361,-.7915,.3481;1.1614,-.6411,1.2221;1.9714,-.6545,.0784;1.5563,.0676,2.3553;3.1581,.0771,.0906;2.7523,.7806,2.3473;3.5579,.7944,1.2131;-1.4987,-.3336,.5184;-1.9113,1.7149,-.3223;-3.5997,.0783,-.1889;-3.2393,1.3734,-.5576;1.587,-1.4679,-1.1272;-.1174,3.2895,-.448;-5.2644,-1.6345,-.0272;.9246,.0693,3.2348;3.0584,1.3341,3.2271;4.486,1.3517,1.1977;-3.9443,2.0628,-.9992;.5354,2.628,-1.0201;.1357,3.2327,.612;-.0251,4.3139,-.8046;-6.3204,-1.6958,-.2845;-5.1263,-1.7978,1.043;-4.694,-2.3733,-.5928;.6129,-1.3357,-2.7498; 0.4482568 0.1700673 0.1572554 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.68D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.28D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 -5.70005997e-01 1.59224350e+00 3.82386583e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004808511 -0.003812677 -0.014096690 -0.007218628 0.009551434 0.006532699 0.012084892 -0.005954421 -0.004149464 0.012564147 0.006512096 0.000137317 0.013541942 0.002524869 -0.006519016 -0.012204712 0.009100944 -0.004669558 -0.004892253 -0.010283824 -0.002198802 -0.004147794 0.010654539 0.004290333 -0.001307394 -0.001159560 0.000824491 -0.000841815 0.000772879 -0.000550814 0.000695622 -0.001204676 0.004743713 0.002344701 0.000147361 0.005308088 0.000328658 -0.003534388 0.003025844 -0.001512672 -0.005166851 -0.000260139 -0.003023910 -0.000573591 0.000700000 0.001443627 0.008737637 0.002761701 0.000568822 -0.008439793 -0.003125414 0.005420489 -0.000014708 -0.000826575 -0.000515668 -0.008225413 0.007187581 -0.005474587 -0.011359528 -0.003348663 -0.004078329 0.011195545 0.004574617 0.000393596 0.000355452 0.000765430 -0.000014640 -0.001130628 0.000980907 -0.000403613 -0.000585564 -0.000881439 -0.000156617 0.000092374 0.000041539 -0.000601717 0.002008687 -0.000485463 -0.000264959 0.001212639 0.001850148 0.002006481 -0.000147335 -0.000433295 0.002033452 0.000316123 -0.000179524 -0.000412700 -0.002080681 0.000846072 -0.000749070 -0.001126013 -0.001738864 -0.000796841 0.001617075 -0.001106757 0.014096690 0.005002456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1771.15998312165 -1771.16000930626 -0.000026184607 -1771.16000937180 -0.000000065538 -1771.16000966091 -0.000000289120 -1771.16000969741 -0.000000036493 -1771.16000970086 -0.000000003449 -1771.16000970126 -0.000000000408 -1771.16000970135 -0.000000000088 -1771.16000970127 0.000000000086 -1771.16000970119 0.000000000079 -1771.16000970128 -0.000000000092 -1771.16000970 11 1.765932416995e+03 -8.113887772086e+03 2.606724038345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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) PT65272.300S 2022-06-27T20:39:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.485071 0.331376 -0.204234 -0.208909 -0.096086 -0.268463 0.033813 -0.049000 0.810101 0.178247 -0.298031 0.124214 -0.502688 -0.381170 -0.981855 0.549406 0.321359 -0.618437 -0.867177 -0.186247 -0.266404 0.179935 0.175474 0.186435 0.169313 0.176300 0.173171 0.177509 0.178858 0.175852 0.175521 0.326745 -0.00000 -101.56889 -88.87399 -19.18868 -19.17358 -19.17322 -19.13904 -14.32355 -14.32163 -10.33561 -10.28945 -10.28888 -10.28636 -10.25961 -10.23365 -10.22383 -10.21908 -10.21852 -10.20152 -10.19765 -10.19693 -10.18205 -9.48351 -7.96030 -7.24810 -7.23831 -7.23801 -5.92427 -5.92012 -5.91430 -1.13327 -1.09843 -1.09349 -1.04571 -1.00024 -0.91692 -0.90054 -0.86528 -0.82512 -0.79989 -0.77527 -0.74158 -0.73869 -0.70015 -0.68504 -0.65717 -0.62620 -0.61544 -0.60822 -0.56288 -0.55410 -0.54346 -0.51268 -0.51174 -0.50330 -0.49641 -0.49239 -0.47947 -0.47538 -0.46510 -0.45587 -0.45418 -0.43719 -0.43263 -0.42744 -0.42089 -0.41827 -0.40400 -0.38820 -0.37209 -0.36996 -0.36640 -0.36233 -0.36026 -0.34904 -0.34508 -0.33280 -0.32042 -0.31434 -0.28936 -0.28737 -0.28010 -0.27592 -0.26691 -0.24228 -0.05176 -0.04159 -0.03458 -0.02640 -0.02062 -0.00715 -0.00139 0.01016 0.01715 0.01911 0.02080 0.02993 0.03110 0.03696 0.04356 0.04448 0.04960 0.05406 0.05626 0.05886 0.06463 0.07120 0.07330 0.07811 0.08372 0.08556 0.08848 0.09581 0.10024 0.10145 0.10319 0.10876 0.11025 0.11257 0.11637 0.12189 0.12785 0.12890 0.13219 0.13767 0.14204 0.14490 0.14837 0.15036 0.15389 0.15606 0.16011 0.16355 0.16497 0.16955 0.17207 0.17838 0.18184 0.18191 0.18444 0.19079 0.19167 0.19378 0.19897 0.20731 0.20942 0.21054 0.21342 0.21553 0.21975 0.22737 0.22831 0.22919 0.23017 0.23512 0.24259 0.24337 0.24589 0.25020 0.25427 0.25810 0.26075 0.26485 0.26568 0.26678 0.27266 0.27412 0.27754 0.28262 0.28594 0.28795 0.29047 0.29537 0.29859 0.29958 0.30051 0.30468 0.31044 0.31429 0.31807 0.32533 0.32766 0.33208 0.33941 0.34398 0.34887 0.35081 0.35324 0.36001 0.36454 0.37049 0.37631 0.38105 0.38310 0.38525 0.38983 0.40384 0.41388 0.41548 0.42303 0.43201 0.44263 0.44534 0.45093 0.45513 0.45867 0.46501 0.47538 0.48006 0.48931 0.49385 0.49835 0.50522 0.51511 0.52392 0.54437 0.54786 0.55627 0.56517 0.57007 0.57343 0.57807 0.58045 0.58303 0.59259 0.60375 0.60644 0.61374 0.61706 0.62908 0.63582 0.64208 0.65139 0.65533 0.65916 0.66188 0.67205 0.68311 0.68475 0.69343 0.69763 0.70450 0.71402 0.72751 0.73240 0.74082 0.74150 0.74688 0.75536 0.75809 0.76704 0.77586 0.77867 0.78569 0.79080 0.80305 0.80873 0.82647 0.83495 0.84979 0.85204 0.85829 0.86070 0.88020 0.88503 0.89424 0.90321 0.90908 0.91945 0.92558 0.92850 0.93762 0.94625 0.95376 0.95901 0.96211 0.96942 0.97506 0.98130 0.98715 0.99897 1.00869 1.01507 1.02135 1.02525 1.03413 1.04308 1.04692 1.04963 1.06689 1.07838 1.08367 1.10109 1.11191 1.12640 1.13472 1.15033 1.15482 1.16713 1.17407 1.18454 1.19541 1.20014 1.21404 1.22358 1.23170 1.24215 1.24766 1.26214 1.27491 1.28733 1.30334 1.31152 1.31714 1.32646 1.33644 1.34297 1.35275 1.36928 1.37770 1.38264 1.39490 1.41350 1.42394 1.44934 1.46305 1.47108 1.48106 1.50390 1.51128 1.52975 1.53906 1.54566 1.55318 1.55669 1.56639 1.57187 1.58317 1.59707 1.60332 1.61396 1.62857 1.63179 1.63438 1.64234 1.66166 1.66885 1.68359 1.69633 1.70195 1.70808 1.71393 1.72362 1.73487 1.74776 1.75770 1.77655 1.78127 1.79616 1.80360 1.81456 1.82253 1.83690 1.87541 1.88941 1.90367 1.90700 1.92068 1.92788 1.93503 1.93938 1.94665 1.95243 1.96635 1.97000 1.97665 1.98786 2.00381 2.01091 2.02527 2.03747 2.04354 2.06070 2.10340 2.11112 2.11688 2.12672 2.13693 2.16759 2.18370 2.19965 2.20838 2.22656 2.25088 2.27210 2.28692 2.30990 2.31243 2.31689 2.35031 2.36140 2.37013 2.39412 2.43315 2.44409 2.44976 2.46655 2.47030 2.49856 2.51092 2.53041 2.53740 2.54355 2.55077 2.55616 2.57938 2.59726 2.60728 2.61987 2.66488 2.67944 2.69629 2.71062 2.71775 2.73495 2.74310 2.75382 2.75837 2.77119 2.77423 2.77808 2.78294 2.79796 2.80470 2.80620 2.82266 2.82634 2.83765 2.85461 2.85867 2.87470 2.87656 2.90333 2.90989 2.91481 2.95545 2.98933 3.01355 3.04323 3.04555 3.05286 3.07111 3.09434 3.09547 3.13488 3.13841 3.16367 3.18251 3.18938 3.21759 3.22127 3.23692 3.25386 3.28422 3.31463 3.33117 3.34548 3.35969 3.36362 3.39068 3.40069 3.46917 3.53490 3.56241 3.57964 3.59368 3.66678 3.71980 3.78067 3.78361 3.78655 3.78854 3.81146 3.82542 3.88413 3.93532 3.95555 3.96056 3.97584 4.02013 4.05575 4.06897 4.07381 4.10245 4.18037 4.20544 4.28947 4.40613 4.59115 4.82763 4.87693 4.99974 5.01438 5.04267 5.09485 5.15902 5.26408 5.35959 5.38297 5.42168 5.60131 5.75445 5.82653 5.84724 8.04810 9.79373 17.39170 17.55864 17.58188 23.49041 23.71268 23.79630 23.88978 23.89872 23.91739 23.92481 23.93013 23.93860 24.04260 24.05560 24.09848 24.15755 25.87869 26.17816 26.72066 35.62369 35.69150 49.88374 49.93913 49.97580 49.98288 189.23347 215.79019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.503673 0.372623 -0.215873 -0.221335 -0.094936 -0.251202 0.052226 -0.031928 0.745055 0.459745 -0.387251 0.030900 -0.476946 -0.421634 -0.964433 0.477233 0.280335 -0.553359 -0.981206 -0.179910 -0.260113 0.182271 0.178445 0.190035 0.172217 0.177930 0.175797 0.179866 0.181377 0.177992 0.178186 0.324224 -0.00000 -3.41521026e-01 1.54968432e+00 5.83897423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8681 3.9389 1.4841 4.2978 -126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943 2.9471 -9.9396 6.9926 20.5030 9.4734 4.6943 -71.0424 54.3941 -23.3590 -25.6980 -7.5612 28.7955 15.6660 1.9773 -1.0112 0.4591 -5922.3345 -1891.7815 -1077.0635 383.2746 44.9431 143.5847 -28.1950 1.8087 90.2380 -1327.4137 -1238.9582 -515.0499 26.2207 36.6511 36.3114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1771.1600097 3.216E-9 2.11E-5 -15.1252986,14.5667558,0.5585428,9.2163471,-5.0258916,-2.5558482 C01 [X(C13H11Cl1N2O4S1)] 1.1424093 -1.1073318 0.5725483 0.000009705 -0.000003220 0.000010571 -0.000000575 0.000002821 0.000009892 0.000002804 -0.000057308 -0.000038946 0.000013964 0.000051949 0.000036400 -0.000007598 0.000008766 -0.000003267 -0.000052424 0.000028849 -0.000003327 -0.000025754 -0.000009906 0.000006686 -0.000034205 0.000016591 0.000008323 -0.000004980 -0.000010683 -0.000027672 -0.000002064 0.000015559 0.000008381 -0.000002132 0.000011042 0.000007893 -0.000005265 0.000028962 -0.000028002 -0.000001713 -0.000007173 -0.000020891 0.000003998 -0.000011495 0.000021442 0.000000700 0.000000300 -0.000007848 0.000012101 0.000056734 0.000039615 0.000011855 -0.000059555 -0.000028307 -0.000011979 0.000006984 0.000003069 0.000067378 -0.000071262 0.000017164 0.000033844 0.000028628 0.000006486 0.000018056 -0.000020710 -0.000017735 0.000003452 -0.000000725 -0.000004089 -0.000002970 -0.000000126 -0.000001504 0.000000607 0.000001788 -0.000002819 -0.000005579 -0.000001374 -0.000000535 -0.000001578 -0.000009331 -0.000000462 -0.000002780 -0.000005787 -0.000005249 -0.000002722 -0.000002808 0.000000439 -0.000006032 0.000001890 0.000002789 -0.000004643 0.000005183 0.000003119 -0.000005176 0.000002963 0.000008492 0.000001709 0.000002456 -0.000000111 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4997,-2.2656,-2.602;-.8618,1.0621,1.4618;3.3219,-1.1198,-.2062;3.5407,3.2788,1.3733;-.5303,.5922,-2.0229;-2.6855,1.1193,-1.6366;1.4153,-.0893,.5892;1.5172,2.1565,1.3788;-1.3738,-.557,.8729;-1.7163,-.7352,-.4744;-1.4355,-1.6284,1.762;-2.0882,-2.0071,-.9073;-1.8221,-2.8868,1.308;-2.1455,-3.0853,-.0305;.8936,1.0166,1.0934;2.7261,-.0423,.3225;2.8291,2.1731,1.1152;3.5059,1.0829,.5707;-1.7156,.4275,-1.4288;2.5047,-2.2774,-.495;2.8586,4.4236,1.931;-1.1715,-1.4796,2.8016;-1.8674,-3.7209,1.9983;-2.4408,-4.0622,-.3917;4.5638,1.1128,.3537;1.7229,-2.027,-1.2141;2.0551,-2.6704,.4183;3.1926,-3.0053,-.9215;3.6327,5.1797,2.05;2.4189,4.1775,2.8991;2.0834,4.7802,1.2504;-.5758,1.3518,-2.6312; Gaussian 16 GINC-DEPAZ19 APULGAR Optimization pyrithiobac_Na CONF3 octanol EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4997,-2.2656,-2.602;-.8618,1.0621,1.4618;3.3219,-1.1198,-.2062;3.5407,3.2788,1.3733;-.5303,.5922,-2.0229;-2.6855,1.1193,-1.6366;1.4153,-.0893,.5892;1.5172,2.1565,1.3788;-1.3738,-.557,.8729;-1.7163,-.7352,-.4744;-1.4355,-1.6284,1.762;-2.0882,-2.0071,-.9073;-1.8221,-2.8868,1.308;-2.1455,-3.0853,-.0305;.8936,1.0166,1.0934;2.7261,-.0423,.3225;2.8291,2.1731,1.1152;3.5059,1.0829,.5707;-1.7156,.4275,-1.4288;2.5047,-2.2774,-.495;2.8586,4.4236,1.931;-1.1715,-1.4796,2.8016;-1.8674,-3.7209,1.9983;-2.4408,-4.0622,-.3917;4.5638,1.1128,.3537;1.7229,-2.027,-1.2141;2.0551,-2.6704,.4183;3.1926,-3.0053,-.9215;3.6327,5.1797,2.05;2.4189,4.1775,2.8991;2.0834,4.7802,1.2504;-.5758,1.3518,-2.6312; Optimization pyrithiobac_Na CONF3 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 29 30 31 32 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyrithiobac_Na/octanol/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 18 20 20 20 21 21 21 12 9 15 16 20 17 21 19 32 19 15 16 15 17 10 11 12 19 13 22 14 14 23 24 18 18 25 26 27 28 29 30 31 1.7629 1.7973 1.7942 1.34 1.4461 1.3399 1.4446 1.336 0.9742 1.2093 1.3226 1.3386 1.3303 1.3382 1.4016 1.3936 1.3941 1.5042 1.3925 1.0829 1.3909 1.3912 1.0836 1.0826 1.3913 1.3939 1.0804 1.0913 1.0912 1.0886 1.0886 1.0914 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 16 17 19 15 15 2 2 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 2 7 3 3 7 4 4 8 16 16 17 5 5 6 3 3 3 26 26 27 4 4 4 29 29 30 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 32 16 17 10 11 11 12 19 19 13 22 22 10 14 14 14 23 23 13 24 24 7 8 8 7 18 18 8 18 18 17 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 100.8686 118.1143 118.5256 109.4143 115.6449 115.3352 119.9458 119.7436 120.3095 118.6694 120.7613 120.5529 119.937 119.7366 120.323 119.6378 118.8667 121.4954 120.474 119.9685 119.5566 119.1004 120.0252 120.8743 119.0353 113.1297 127.835 119.0623 118.1343 122.8034 119.5322 117.5667 122.9004 115.4743 122.3655 122.1599 124.3726 112.2002 123.4236 110.657 110.7319 104.856 109.8134 110.3614 110.3337 104.8827 110.7266 110.7045 110.2505 110.2582 109.9235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 9 9 20 20 16 16 16 21 21 17 17 17 32 32 16 16 15 15 17 17 15 15 2 2 11 11 2 2 10 10 9 9 19 19 9 9 12 12 9 9 22 22 1 1 10 10 11 11 23 23 3 3 7 7 4 4 8 8 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 9 9 15 15 16 16 20 20 20 17 17 21 21 21 19 19 15 15 16 16 15 15 17 17 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 10 11 7 8 7 18 26 27 28 8 18 29 30 31 6 10 2 8 3 18 2 7 4 18 12 19 12 19 13 22 13 22 1 14 1 14 5 6 5 6 14 23 14 23 13 24 13 24 12 24 12 24 17 25 17 25 16 25 16 25 -86.2483 94.1233 -3.204 176.7417 1.513 -178.484 60.273 -61.7344 179.2665 -0.0551 179.6611 179.9344 61.0213 -61.1546 0.5509 179.8782 179.0862 -0.8507 -179.1577 0.8392 -179.7169 0.223 -179.8555 0.444 178.948 -2.5159 -1.4258 177.1103 -179.5243 -0.1955 0.8487 -179.8225 -179.045 1.0448 2.4157 -177.4945 90.1258 -90.5394 -91.3657 87.9691 0.1454 179.821 -179.1795 0.4962 -179.9853 -0.128 -0.0744 179.7829 -0.5313 179.6127 179.7917 -0.0643 179.7295 -0.078 -0.2674 179.9252 179.8806 -0.3115 -0.4134 179.3944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00482 0.00494 0.00770 0.01161 0.01314 0.01380 0.01531 0.01631 0.01705 0.01780 0.01842 0.01998 0.02078 0.02251 0.02418 0.02440 0.02540 0.02771 0.03032 0.04411 0.04451 0.04674 0.05499 0.06676 0.08288 0.08298 0.08410 0.08413 0.10108 0.11082 0.12033 0.12183 0.12585 0.12689 0.15275 0.15386 0.16050 0.16337 0.16893 0.17225 0.18534 0.18589 0.18612 0.18841 0.18863 0.18882 0.20397 0.20971 0.21270 0.21859 0.22982 0.23159 0.23410 0.23595 0.24757 0.25421 0.26850 0.30494 0.30980 0.32239 0.33073 0.33215 0.33752 0.33788 0.34299 0.34409 0.35361 0.35423 0.35654 0.35903 0.36088 0.36217 0.36553 0.36781 0.40296 0.40720 0.42313 0.42533 0.42980 0.46282 0.46712 0.48918 0.49615 0.50411 0.51128 0.52732 0.55288 0.59433 0.84142 Angle between quadratic step and forces= 71.73 degrees. 1 2 0.00043058 0.00000017 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.33146 3.39644 3.39057 2.53228 2.73275 2.53204 2.72994 2.52467 1.84099 2.28533 2.49941 2.52951 2.51394 2.52891 2.64859 2.63360 2.63447 2.84259 2.63145 2.04630 2.62840 2.62908 2.04773 2.04580 2.62913 2.63417 2.04166 2.06228 2.06213 2.05713 2.05722 2.06240 2.06254 1.76049 2.06148 2.06866 1.90964 2.01838 2.01298 2.09345 2.08992 2.09980 2.07117 2.10768 2.10405 2.09330 2.08980 2.10003 2.08807 2.07462 2.12050 2.10267 2.09385 2.08666 2.07869 2.09484 2.10965 2.07756 1.97449 2.23114 2.07803 2.06183 2.14332 2.08623 2.05193 2.14502 2.01541 2.13568 2.13209 2.17071 1.95826 2.15415 1.93133 1.93264 1.83008 1.91660 1.92617 1.92569 1.83055 1.93254 1.93216 1.92423 1.92437 1.91853 -1.50532 1.64276 -0.05592 3.08472 0.02641 -3.11513 1.05196 -1.07747 3.12879 -0.00096 3.13568 3.14045 1.06502 -1.06735 0.00962 3.13947 3.12564 -0.01485 -3.12689 0.01465 -3.13665 0.00389 -3.13907 0.00775 3.12323 -0.04391 -0.02488 3.09116 -3.13329 -0.00341 0.01481 -3.13849 -3.12493 0.01824 0.04216 -3.09786 1.57299 -1.58021 -1.59463 1.53535 0.00254 3.13847 -3.12727 0.00866 -3.14134 -0.00223 -0.00130 3.13780 -0.00927 3.13483 3.13796 -0.00112 3.13687 -0.00136 -0.00467 3.14029 3.13951 -0.00544 -0.00722 3.13102 -0.00001 0.00000 0.00000 0.00007 -0.00002 0.00005 -0.00002 -0.00000 0.00000 0.00006 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00006 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00007 0.00004 -0.00002 -0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00022 -0.00020 0.00010 0.00008 0.00006 -0.00008 -0.00007 -0.00008 0.00004 0.00005 0.00008 -0.00005 -0.00004 -0.00008 0.00032 0.00039 0.00000 0.00007 -0.00055 -0.00040 0.00038 0.00036 0.00038 -0.00065 -0.00062 0.00075 0.00075 0.00077 0.00006 0.00010 -0.00006 -0.00014 0.00035 0.00019 -0.00014 -0.00006 0.00026 0.00022 -0.00002 -0.00033 -0.00010 -0.00041 -0.00009 -0.00015 -0.00002 -0.00008 0.00024 0.00014 0.00054 0.00045 -0.00009 -0.00004 -0.00040 -0.00036 0.00010 0.00012 0.00016 0.00017 -0.00016 -0.00016 -0.00006 -0.00007 -0.00006 -0.00005 -0.00007 -0.00007 -0.00020 -0.00016 -0.00004 -0.00001 -0.00021 -0.00025 -0.00018 -0.00021 -0.00008 0.00002 -0.00000 0.00014 -0.00014 0.00012 -0.00011 -0.00006 0.00000 0.00010 0.00004 0.00004 0.00002 0.00006 -0.00004 -0.00002 -0.00003 -0.00013 0.00003 -0.00001 0.00005 -0.00005 0.00000 -0.00000 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00012 0.00003 0.00001 -0.00006 -0.00004 0.00006 -0.00008 0.00002 0.00001 0.00004 -0.00006 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00007 0.00004 -0.00002 -0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00022 -0.00020 0.00010 0.00008 0.00006 -0.00008 -0.00007 -0.00008 0.00004 0.00005 0.00008 -0.00005 -0.00004 -0.00008 0.00032 0.00039 0.00000 0.00007 -0.00055 -0.00040 0.00038 0.00036 0.00038 -0.00065 -0.00062 0.00075 0.00075 0.00077 0.00006 0.00010 -0.00006 -0.00014 0.00035 0.00019 -0.00014 -0.00006 0.00026 0.00022 -0.00002 -0.00033 -0.00010 -0.00041 -0.00009 -0.00015 -0.00002 -0.00008 0.00024 0.00014 0.00054 0.00045 -0.00009 -0.00004 -0.00040 -0.00036 0.00010 0.00012 0.00016 0.00017 -0.00016 -0.00016 -0.00006 -0.00007 -0.00006 -0.00005 -0.00007 -0.00007 -0.00020 -0.00016 -0.00004 -0.00001 -0.00021 -0.00025 -0.00018 -0.00021 3.33138 3.39646 3.39057 2.53242 2.73260 2.53217 2.72983 2.52461 1.84100 2.28543 2.49945 2.52955 2.51397 2.52896 2.64855 2.63358 2.63444 2.84246 2.63148 2.04629 2.62845 2.62903 2.04773 2.04579 2.62909 2.63411 2.04165 2.06229 2.06214 2.05713 2.05722 2.06241 2.06254 1.76050 2.06160 2.06869 1.90965 2.01833 2.01294 2.09351 2.08984 2.09982 2.07119 2.10772 2.10398 2.09328 2.08980 2.10005 2.08813 2.07459 2.12047 2.10267 2.09384 2.08666 2.07870 2.09481 2.10967 2.07758 1.97444 2.23117 2.07806 2.06176 2.14336 2.08621 2.05193 2.14504 2.01541 2.13564 2.13213 2.17069 1.95849 2.15394 1.93143 1.93272 1.83014 1.91652 1.92610 1.92561 1.83059 1.93259 1.93224 1.92419 1.92433 1.91844 -1.50500 1.64316 -0.05592 3.08480 0.02586 -3.11553 1.05235 -1.07710 3.12917 -0.00161 3.13506 3.14119 1.06577 -1.06658 0.00967 3.13957 3.12558 -0.01499 -3.12655 0.01483 -3.13679 0.00383 -3.13881 0.00797 3.12321 -0.04424 -0.02498 3.09075 -3.13338 -0.00356 0.01479 -3.13857 -3.12469 0.01838 0.04271 -3.09741 1.57291 -1.58025 -1.59503 1.53499 0.00264 3.13858 -3.12712 0.00883 -3.14149 -0.00240 -0.00136 3.13773 -0.00933 3.13478 3.13788 -0.00119 3.13667 -0.00152 -0.00471 3.14028 3.13930 -0.00568 -0.00739 3.13081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.001896 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.764330e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 875 565 84 84 1970.1019825050 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0345770047 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.501892 0.000000 6.398697 5.004645 0.000000 9.112001 4.929804 4.678714 0.000000 3.518594 3.531858 4.590290 5.943472 0.000000 3.524711 3.595793 6.568732 7.244868 2.252051 0.000000 5.499695 2.696682 2.308684 4.059092 3.327590 4.819875 0.000000 7.178926 2.619952 4.062480 2.313853 4.267441 5.275538 2.382783 0.000000 4.032607 1.797317 4.850842 6.254187 3.227627 3.290628 2.842138 3.997069 0.000000 2.735358 2.776632 5.059961 6.867447 2.359295 2.393590 3.369727 4.717210 1.401571 0.000000 4.536839 2.767302 5.173528 6.999522 4.480583 4.545647 3.445400 4.815666 1.393641 2.424494 0.000000 1.762931 4.066622 5.527079 8.051507 3.229250 3.265432 4.265228 5.963361 2.404732 1.394101 2.773964 0.000000 4.016609 4.066864 5.645852 8.171722 4.986643 5.046270 4.338501 6.049002 2.412108 2.795959 1.392506 2.398405 0.000000 2.722142 4.590839 5.812597 8.648939 4.483554 4.533187 4.694534 6.548120 2.793583 2.429837 2.416539 1.390887 1.391248 0.000000 5.995217 1.794212 3.485676 3.493238 3.452341 4.502578 1.322632 1.330320 2.768692 3.512599 3.587158 4.694376 4.759967 5.227293 0.000000 6.387869 3.923099 1.340024 3.577273 4.062978 5.871357 1.338558 2.722481 4.168561 4.566210 4.680480 5.343348 5.454221 5.754749 2.252453 0.000000 7.868654 3.870042 3.582269 1.339900 4.861354 6.252511 2.719269 1.338241 5.017603 5.625489 5.749502 6.763561 6.875566 7.328731 2.254830 2.355204 0.000000 7.572638 4.457684 2.342974 2.338190 4.822666 6.573144 2.396918 2.400105 5.156684 5.627501 5.760859 6.559503 6.684996 7.047921 2.664873 1.391274 1.393945 0.000000 3.040375 3.080150 5.409697 6.603739 1.335997 1.209343 3.760508 4.617659 2.526607 1.504233 3.806067 2.517586 4.299499 3.805229 3.676398 4.797518 5.493003 5.629442 0.000000 5.429857 5.129780 1.446108 5.952717 4.447494 6.307029 2.673971 4.913856 4.457970 4.493926 4.586970 4.619321 4.726852 4.742631 3.996124 2.390234 4.743983 3.664676 5.098913 0.000000 9.695570 5.035970 5.959204 1.444624 6.465109 7.374494 4.924451 2.691463 6.621066 7.302677 7.422559 8.595450 8.702783 9.234272 4.021259 4.748562 2.393954 3.664649 6.941160 7.135431 0.000000 5.619652 2.889792 5.419175 6.847364 5.289505 5.361332 3.676781 4.740733 2.147531 3.403390 1.082855 3.856790 2.152726 3.398179 3.662466 4.837703 5.673736 5.781128 4.672133 5.001874 7.200507 0.000000 4.866215 4.916879 6.209240 8.867513 6.046480 6.108080 5.094059 6.810498 3.394159 3.879566 2.149603 3.380555 1.083614 2.144089 5.557490 6.118910 7.587924 7.347575 5.382986 5.235993 9.416592 2.480519 0.000000 2.849012 5.673376 6.473100 9.632393 5.289056 5.334552 5.622730 7.581081 3.876124 3.405948 3.401814 2.147900 2.157163 1.082589 6.254424 6.585378 8.301941 7.922215 4.664644 5.258735 10.270704 4.298599 2.481351 0.000000 8.369129 5.537856 2.615390 2.603482 5.645297 7.517569 3.378471 3.379697 6.189718 6.598534 6.744558 7.454796 7.595182 7.923765 3.745262 2.170764 2.171085 1.080401 6.563339 4.056290 4.044455 6.753281 8.211565 8.740756 0.000000 4.451215 4.835675 2.096581 6.176606 3.548436 5.432449 2.664818 4.926206 4.013203 3.747495 4.357889 3.823503 4.434723 4.181506 3.908415 2.703130 4.928568 4.004526 4.230096 1.091313 7.265823 4.980253 5.106727 4.706874 4.515211 0.000000 5.480182 4.850648 2.097440 6.205775 4.825818 6.407638 2.664702 4.950874 4.053446 4.331899 3.882713 4.400531 3.983824 4.244813 3.924142 2.714159 4.954272 4.026855 5.217929 1.091232 7.297882 4.184403 4.357295 4.775614 4.539859 1.785795 0.000000 5.981082 6.217911 2.020760 6.699040 5.292925 7.216333 3.734221 5.894331 5.483265 5.426824 5.524183 5.374380 5.489268 5.412537 5.051842 3.247300 5.576458 4.363320 6.010951 1.088585 7.964769 5.935944 5.885709 5.756157 4.523818 1.789603 1.789236 0.000000 10.708841 6.123820 6.698587 2.019880 7.413800 8.366469 5.900313 3.750415 7.704534 8.364862 8.492343 9.650174 9.765931 10.296902 5.074381 5.574494 3.249462 4.357520 7.955455 7.959762 1.088636 8.245707 10.463004 11.325292 4.503825 8.138711 8.171633 8.718837 0.000000 9.796336 4.747070 6.206459 2.096186 6.765996 7.482037 4.954676 2.684927 6.395733 7.253676 7.061029 8.547139 8.391774 9.064480 3.946988 4.953748 2.714406 4.022362 7.063090 7.293365 1.091374 6.701006 9.031538 10.116282 4.524645 7.476570 7.292509 8.172442 1.788489 0.000000 9.246038 4.748018 6.202120 2.095973 5.923329 6.669338 4.959473 2.687215 6.370291 6.916162 7.329069 8.253922 8.604622 9.021703 3.950366 4.952834 2.715011 4.019384 6.368409 7.282460 1.091449 7.224010 9.404121 10.067470 4.517400 7.248629 7.497035 8.158580 1.788634 1.787227 0.000000 4.097249 4.113236 5.213544 6.057602 0.974211 2.343944 4.051186 4.594385 4.069258 3.210612 5.377794 4.067132 5.919111 5.377292 4.017924 4.644373 5.128679 5.194607 1.897164 5.217609 6.484175 6.155209 6.987988 6.148573 5.948283 4.325320 5.692026 6.008969 7.367348 6.894734 5.821720 0.000000 C13H11ClN2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1838,.0986,-1.3431;-.3896,-1.5491,1.2337;-1.5057,2.9461,-.6619;-4.8702,-.2942,-.3948;.8362,-.7731,-1.9864;1.9338,-2.6141,-1.2956;-1.0309,.8683,.2255;-2.7361,-.7915,.3481;1.1614,-.6411,1.2221;1.9714,-.6545,.0784;1.5563,.0676,2.3553;3.1581,.0771,.0906;2.7523,.7806,2.3473;3.5579,.7944,1.2131;-1.4987,-.3336,.5184;-1.9113,1.7149,-.3223;-3.5997,.0783,-.1889;-3.2393,1.3734,-.5576;1.587,-1.4679,-1.1272;-.1174,3.2895,-.448;-5.2644,-1.6345,-.0272;.9246,.0693,3.2348;3.0584,1.3341,3.2271;4.486,1.3517,1.1977;-3.9443,2.0628,-.9992;.5354,2.628,-1.0201;.1357,3.2327,.612;-.0251,4.3139,-.8046;-6.3204,-1.6958,-.2845;-5.1263,-1.7978,1.043;-4.694,-2.3733,-.5928;.6129,-1.3357,-2.7498; 0.4482568 0.1700673 0.1572554 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= 544 RedAO= T EigKep= 1.68D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.28D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16000970126 -1771.16000970 1 1.765932416981e+03 -8.113887770804e+03 2.606724037078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 9873 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= 800000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.89D-14 1.01D-09 XBig12= 2.64D+02 5.19D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.89D-14 1.01D-09 XBig12= 5.20D+01 1.26D+00. 96 vectors produced by pass 2 Test12= 3.89D-14 1.01D-09 XBig12= 5.33D-01 8.86D-02. 96 vectors produced by pass 3 Test12= 3.89D-14 1.01D-09 XBig12= 3.72D-03 6.01D-03. 96 vectors produced by pass 4 Test12= 3.89D-14 1.01D-09 XBig12= 1.95D-05 4.48D-04. 88 vectors produced by pass 5 Test12= 3.89D-14 1.01D-09 XBig12= 4.53D-08 1.50D-05. 55 vectors produced by pass 6 Test12= 3.89D-14 1.01D-09 XBig12= 7.34D-11 7.01D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.01D-09 XBig12= 1.15D-13 3.59D-08. 1 vectors produced by pass 8 Test12= 3.89D-14 1.01D-09 XBig12= 1.80D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.03D-15 Solved reduced A of dimension 627 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.843 33.219 271.464 7.203 -2.128 252.085 367.752 35.660 320.932 2.086 -6.167 294.360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60931.300S 2022-06-27T21:22:07.000 -101.56889 -88.87399 -19.18868 -19.17358 -19.17322 -19.13904 -14.32355 -14.32163 -10.33561 -10.28945 -10.28888 -10.28636 -10.25961 -10.23365 -10.22383 -10.21908 -10.21852 -10.20152 -10.19765 -10.19693 -10.18205 -9.48351 -7.96030 -7.24810 -7.23831 -7.23801 -5.92427 -5.92012 -5.91430 -1.13327 -1.09843 -1.09349 -1.04571 -1.00024 -0.91692 -0.90054 -0.86528 -0.82512 -0.79989 -0.77527 -0.74158 -0.73869 -0.70015 -0.68504 -0.65717 -0.62620 -0.61544 -0.60822 -0.56288 -0.55410 -0.54346 -0.51268 -0.51174 -0.50330 -0.49641 -0.49239 -0.47947 -0.47538 -0.46510 -0.45587 -0.45418 -0.43719 -0.43263 -0.42744 -0.42089 -0.41827 -0.40400 -0.38820 -0.37209 -0.36996 -0.36640 -0.36233 -0.36026 -0.34904 -0.34508 -0.33280 -0.32042 -0.31434 -0.28936 -0.28737 -0.28010 -0.27592 -0.26691 -0.24228 -0.05176 -0.04159 -0.03458 -0.02640 -0.02062 -0.00715 -0.00139 0.01016 0.01715 0.01911 0.02080 0.02993 0.03110 0.03696 0.04356 0.04448 0.04960 0.05406 0.05626 0.05886 0.06463 0.07120 0.07330 0.07811 0.08372 0.08556 0.08848 0.09581 0.10024 0.10145 0.10319 0.10876 0.11025 0.11257 0.11637 0.12189 0.12785 0.12890 0.13219 0.13767 0.14204 0.14490 0.14837 0.15036 0.15389 0.15606 0.16011 0.16355 0.16497 0.16955 0.17207 0.17838 0.18184 0.18191 0.18444 0.19079 0.19167 0.19378 0.19897 0.20731 0.20942 0.21054 0.21342 0.21553 0.21975 0.22737 0.22831 0.22919 0.23017 0.23512 0.24259 0.24337 0.24589 0.25020 0.25427 0.25810 0.26075 0.26485 0.26568 0.26678 0.27266 0.27412 0.27754 0.28262 0.28594 0.28795 0.29047 0.29537 0.29859 0.29958 0.30051 0.30468 0.31044 0.31429 0.31807 0.32533 0.32766 0.33208 0.33941 0.34398 0.34887 0.35081 0.35324 0.36001 0.36454 0.37049 0.37631 0.38105 0.38310 0.38525 0.38983 0.40384 0.41388 0.41548 0.42303 0.43201 0.44263 0.44534 0.45093 0.45513 0.45867 0.46501 0.47538 0.48006 0.48931 0.49385 0.49835 0.50522 0.51511 0.52392 0.54437 0.54786 0.55627 0.56517 0.57007 0.57343 0.57807 0.58045 0.58303 0.59259 0.60375 0.60644 0.61374 0.61706 0.62908 0.63582 0.64208 0.65139 0.65533 0.65916 0.66188 0.67205 0.68311 0.68475 0.69343 0.69763 0.70450 0.71402 0.72751 0.73240 0.74082 0.74150 0.74688 0.75536 0.75809 0.76704 0.77586 0.77867 0.78569 0.79080 0.80305 0.80873 0.82647 0.83495 0.84979 0.85204 0.85829 0.86070 0.88020 0.88503 0.89424 0.90321 0.90908 0.91945 0.92558 0.92850 0.93762 0.94625 0.95376 0.95901 0.96211 0.96942 0.97506 0.98130 0.98715 0.99897 1.00869 1.01507 1.02135 1.02525 1.03413 1.04308 1.04692 1.04963 1.06689 1.07838 1.08367 1.10109 1.11191 1.12640 1.13472 1.15033 1.15482 1.16713 1.17407 1.18454 1.19541 1.20014 1.21404 1.22358 1.23170 1.24215 1.24766 1.26214 1.27491 1.28733 1.30334 1.31152 1.31714 1.32646 1.33644 1.34297 1.35275 1.36928 1.37770 1.38264 1.39490 1.41350 1.42394 1.44934 1.46305 1.47108 1.48106 1.50390 1.51128 1.52975 1.53906 1.54566 1.55318 1.55669 1.56639 1.57187 1.58317 1.59707 1.60332 1.61396 1.62857 1.63179 1.63438 1.64234 1.66166 1.66885 1.68359 1.69633 1.70195 1.70808 1.71393 1.72362 1.73487 1.74776 1.75770 1.77655 1.78127 1.79616 1.80360 1.81456 1.82253 1.83690 1.87541 1.88941 1.90367 1.90700 1.92068 1.92788 1.93503 1.93938 1.94665 1.95243 1.96635 1.97000 1.97665 1.98786 2.00381 2.01091 2.02527 2.03747 2.04354 2.06070 2.10340 2.11112 2.11688 2.12672 2.13693 2.16759 2.18370 2.19965 2.20838 2.22656 2.25088 2.27210 2.28692 2.30990 2.31243 2.31689 2.35031 2.36140 2.37013 2.39412 2.43315 2.44409 2.44976 2.46655 2.47030 2.49856 2.51092 2.53041 2.53740 2.54355 2.55077 2.55616 2.57938 2.59726 2.60728 2.61987 2.66488 2.67944 2.69629 2.71062 2.71775 2.73495 2.74310 2.75382 2.75837 2.77119 2.77423 2.77808 2.78294 2.79796 2.80470 2.80620 2.82266 2.82634 2.83765 2.85461 2.85867 2.87470 2.87656 2.90333 2.90989 2.91481 2.95545 2.98933 3.01355 3.04323 3.04555 3.05286 3.07111 3.09434 3.09547 3.13488 3.13841 3.16367 3.18251 3.18938 3.21759 3.22127 3.23692 3.25386 3.28422 3.31463 3.33117 3.34548 3.35969 3.36362 3.39068 3.40069 3.46917 3.53490 3.56241 3.57964 3.59368 3.66678 3.71980 3.78067 3.78361 3.78655 3.78854 3.81146 3.82542 3.88413 3.93532 3.95555 3.96056 3.97584 4.02013 4.05575 4.06897 4.07381 4.10245 4.18037 4.20544 4.28947 4.40613 4.59115 4.82763 4.87693 4.99974 5.01438 5.04267 5.09485 5.15902 5.26408 5.35959 5.38297 5.42168 5.60131 5.75445 5.82653 5.84724 8.04810 9.79373 17.39170 17.55864 17.58188 23.49041 23.71268 23.79630 23.88978 23.89872 23.91739 23.92481 23.93013 23.93860 24.04260 24.05560 24.09848 24.15755 25.87869 26.17816 26.72066 35.62369 35.69150 49.88374 49.93913 49.97580 49.98288 189.23347 215.79019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.503673 0.372623 -0.215873 -0.221335 -0.094936 -0.251203 0.052226 -0.031928 0.745055 0.459745 -0.387251 0.030900 -0.476946 -0.421634 -0.964433 0.477233 0.280335 -0.553359 -0.981206 -0.179910 -0.260113 0.182271 0.178445 0.190035 0.172217 0.177930 0.175797 0.179866 0.181377 0.177992 0.178186 0.324224 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O O N N C C C C C C C C C C C C C 0.503673 0.372623 -0.215873 -0.221335 0.229288 -0.251203 0.052226 -0.031928 0.745055 0.459745 -0.204980 0.030900 -0.298501 -0.231599 -0.964433 0.477233 0.280335 -0.381142 -0.981206 0.353683 0.277442 0.00000 -3.41520996e-01 1.54968456e+00 5.83897332e-01 3.46842630e+02 3.32190714e+01 2.71463670e+02 7.20349849e+00 -2.12807846e+00 2.52085428e+02 -0.0026 -0.0016 -0.0013 6.0031 7.7561 11.1046 21.2751 24.6317 36.6952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9432 24.4895 36.6548 54.7374 73.2265 80.6509 121.1133 131.8248 141.6205 153.8342 175.8598 186.5834 191.4080 195.3665 202.0929 224.4928 242.9828 255.0645 310.3762 354.6566 372.0231 382.6024 396.0366 441.6938 444.1278 470.3144 506.2608 551.8991 577.9441 584.5501 629.4339 646.8859 662.6198 674.0493 704.1490 752.0301 762.1106 769.7554 790.0344 798.4887 802.7691 835.1902 910.2942 915.3360 936.0332 999.1619 1007.7622 1017.2324 1066.8603 1071.2062 1092.5892 1144.5729 1169.8798 1170.4681 1176.6230 1181.8206 1199.6901 1211.3348 1223.2069 1231.6191 1303.4721 1304.0060 1319.4115 1360.8635 1390.5174 1418.8623 1462.0641 1466.0332 1479.1704 1479.3287 1481.5731 1485.8003 1491.5067 1497.6869 1570.0318 1592.8691 1598.7704 1616.5724 1754.5583 3046.9847 3048.3681 3125.6567 3127.3273 3153.4066 3154.2575 3186.2627 3201.4767 3208.2321 3228.1927 3694.9464 5.6353 9.6322 7.7993 8.9532 3.1593 6.6306 3.5902 5.5912 5.2806 6.0586 4.4748 4.2608 1.6020 2.6046 3.7327 4.5087 2.2904 2.8357 6.7236 6.9791 5.2919 5.5400 5.5657 9.8903 8.2053 9.5964 7.3900 5.3516 1.2563 4.0287 5.8523 4.7327 5.2552 5.4905 11.9574 6.9790 2.8760 2.6414 5.0764 9.5909 1.7855 2.2810 7.7479 6.9318 1.3742 9.8351 1.3337 9.8373 5.7714 2.3563 4.0548 2.8546 1.2653 1.2653 1.3943 2.0005 1.4843 1.7835 1.8338 1.5937 8.7122 8.0356 7.9121 2.2204 3.4454 2.4939 2.1293 3.3710 1.0436 1.0444 1.1464 1.0524 1.3148 1.4846 10.0995 6.4231 7.3067 6.6440 10.7125 1.0295 1.0294 1.1085 1.1085 1.1066 1.1069 1.0888 1.0931 1.0972 1.0947 1.0647 0.0015 0.0034 0.0062 0.0158 0.0100 0.0254 0.0310 0.0572 0.0624 0.0845 0.0815 0.0874 0.0346 0.0586 0.0898 0.1339 0.0797 0.1087 0.3816 0.5172 0.4315 0.4778 0.5143 1.1369 0.9536 1.2506 1.1159 0.9604 0.2472 0.8111 1.3661 1.1669 1.3595 1.4698 3.4932 2.3255 0.9842 0.9221 1.8668 3.6029 0.6780 0.9374 3.7827 3.4218 0.7094 5.7849 0.7980 5.9974 3.8703 1.5930 2.8519 2.2033 1.0203 1.0213 1.1373 1.6463 1.2587 1.5419 1.6166 1.4244 8.7213 8.0506 8.1153 2.4227 3.9250 2.9581 2.6818 4.2688 1.3453 1.3466 1.4826 1.3689 1.7233 1.9620 14.6679 9.6018 11.0039 10.2299 19.4303 5.6315 5.6358 6.3808 6.3876 6.4835 6.4886 6.5130 6.6008 6.6536 6.7217 8.5644 0.0742 1.5085 0.7859 3.7336 8.0103 3.1454 0.1693 1.0127 0.8908 0.6948 10.5799 2.2610 0.6049 1.5374 4.2605 0.8920 11.4741 0.1167 4.2418 15.1084 5.1114 3.1523 1.0569 3.0788 10.4545 26.1385 0.5497 34.0610 136.6202 1.3625 7.6433 1.1955 58.1519 2.7399 0.0946 120.9987 55.3763 0.5105 13.5508 12.2774 35.9492 81.6672 146.1869 66.3067 2.3853 25.9688 1.2042 0.7877 57.2791 130.6677 30.4938 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21 0.119916e+01 0.078877 0.181622 22 0.118739e+01 0.074594 0.171758 23 0.117359e+01 0.069515 0.160064 24 0.113464e+01 0.054858 0.126314 25 0.113286e+01 0.054175 0.124743 26 0.111527e+01 0.047379 0.109095 27 0.109516e+01 0.039479 0.090905 28 0.107494e+01 0.031386 0.072268 29 0.106551e+01 0.027558 0.063456 30 0.106333e+01 0.026667 0.061402 0.100000e+01 0.000000 0.000000 0.231369e+09 8.364306 19.259526 0.792668e+07 6.899091 15.885745 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8681 3.9389 1.4841 4.2978 -126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943 2.9471 -9.9396 6.9926 20.5030 9.4734 4.6943 -71.0424 54.3941 -23.3590 -25.6980 -7.5612 28.7955 15.6660 1.9773 -1.0112 0.4591 -5922.3345 -1891.7815 -1077.0635 383.2746 44.9431 143.5847 -28.1950 1.8087 90.2380 -1327.4137 -1238.9582 -515.0499 26.2207 36.6511 36.3114 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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) 0 1-A -1771.1600097 1.241E-9 2.11E-5 0.2271489 0.2471703 -1770.9128395 -1770.9118953 -1770.9838565 -15.1252979,14.5667563,0.5585416,9.2163482,-5.0258917,-2.5558482 C01 [X(C13H11Cl1N2O4S1)] 1.1424095 -1.107332 0.5725482 -0.1432191 -0.0705496 -0.224866 -0.0845818 -0.1857748 -0.155379 -0.2914256 -0.2166552 -0.9586859 -0.7759873 -0.2185104 0.0024926 0.0644011 0.2912185 0.1750344 0.1463524 0.1896265 -0.0900899 -0.7666379 0.3764934 0.203132 0.2232265 -2.1324983 -0.6919118 0.1525015 -0.7261778 -0.6834352 -0.8525283 -0.6797496 -0.1711473 -0.4772038 -2.3435115 -0.6439184 -0.0815506 -0.5777074 -0.5922407 -1.3745818 -0.1242098 0.4257022 -0.2703736 -0.6128579 0.2455361 0.5373242 0.1940815 -0.8603784 -1.3698885 0.3379858 -0.0208879 0.5793077 -1.0727399 0.3129668 -0.208171 0.3724618 -0.7559096 -1.8764889 0.1323503 0.316549 0.4857937 -0.9861772 -0.3488308 0.5094044 -0.2774161 -0.4405734 -1.9787874 -0.801507 -0.0220219 -0.6702468 -1.2164208 -0.2397618 0.0782009 -0.1852309 -0.3797297 0.0805356 0.335908 0.1703062 0.2815808 0.1735615 -0.0043482 0.1045283 -0.0159722 0.1232271 -0.0955463 -0.0256404 -0.0925077 -0.1822984 -0.2835737 -0.0619694 -0.0378134 0.0832479 -0.356527 -0.1410225 -0.0706503 0.0451311 -0.1122018 -0.2219741 0.0623285 -0.0794613 -0.0633631 -0.0465358 0.0762933 0.0682626 0.3351192 0.080627 0.1087678 0.2367493 0.388781 0.3022578 1.3201938 -0.1296695 0.019148 0.0167551 0.0269404 0.0745315 -0.0631027 0.0526541 -0.0024484 0.0357431 -0.123434 0.0111212 -0.0243182 0.0022243 -0.0206895 0.0453672 -0.0761887 -0.0451021 -0.2851906 2.5410864 0.5366634 -0.1609728 0.1372606 1.0344809 0.2815872 -0.4246544 0.1779142 0.2789104 1.5034529 -0.2954182 -0.3262744 -0.3104153 2.3871245 0.820074 -0.3687583 0.82973 0.6940959 1.6253283 0.8240265 0.065321 0.6045464 2.5416712 0.7198962 -0.0386735 0.6659762 0.5657071 -0.3911492 -0.1198049 -0.0475319 -0.0627396 -1.4495208 -0.4161814 -0.0058669 -0.4049463 -0.4508348 2.4091938 -0.2635928 -0.3709047 -0.3676547 1.465135 -0.6510256 -0.2544352 -0.684023 1.2680731 0.4295901 0.3473524 0.1084273 0.1466914 0.9788644 0.2236301 0.0403463 0.1781201 0.3784587 0.3631803 -0.3000413 -0.1170083 -0.0582522 1.0307575 0.273662 -0.0261217 0.3183962 0.4626235 0.1624097 -0.0049495 -0.0573166 -0.0045159 0.1107331 -0.0449845 -0.051813 -0.0204544 0.0066652 0.1647418 -0.0180499 -0.0117346 -0.0415967 -0.0003163 0.0724324 -0.0156063 0.0751773 0.032626 0.166002 -0.0386596 -0.0238983 -0.0420283 0.0348826 -0.0374637 -0.0344333 -0.0556882 0.0997569 0.0134577 -0.0143334 0.0370473 -0.0121662 0.1460887 -0.0252476 0.0430694 -0.0273127 0.2020491 0.0027134 -0.08436 -0.1262278 0.0538785 -0.0383834 0.038313 -0.1086093 0.0032937 -0.0019151 0.070612 -0.1341765 0.0148053 -0.0345913 -0.0266514 -0.021122 0.0785484 0.0589518 -0.0810655 -0.013334 0.1001075 0.0652588 0.0509072 -0.0429649 -0.0743071 0.0480866 -0.0858055 0.0817898 -0.0276291 -0.127329 -0.0163945 -0.0749877 -0.0559294 -0.0509919 0.0033206 -0.0397186 0.1070774 0.0783838 0.0857279 0.0955321 -0.0321517 -0.0399356 0.0575979 0.0672038 -0.0278458 -0.0871238 0.0080071 0.1496522 -0.0498849 0.0198477 -0.0238846 -0.0355051 -0.1154499 0.0033073 -0.0365141 0.3649158 0.066733 -0.0376813 0.0807723 0.3759869 0.0008758 -0.0312897 0.0033254 0.4497526 280.7880691|38.6776767|329.6319323|10.5742813|27.9217071|259.9717265 0.000009705 -0.000003220 0.000010569 -0.000000570 0.000002825 0.000009894 0.000002798 -0.000057307 -0.000038943 0.000013960 0.000051950 0.000036401 -0.000007601 0.000008766 -0.000003267 -0.000052427 0.000028851 -0.000003328 -0.000025752 -0.000009911 0.000006685 -0.000034206 0.000016594 0.000008325 -0.000004979 -0.000010676 -0.000027673 -0.000002068 0.000015554 0.000008377 -0.000002132 0.000011034 0.000007896 -0.000005263 0.000028959 -0.000027990 -0.000001715 -0.000007177 -0.000020897 0.000003997 -0.000011490 0.000021440 0.000000696 0.000000302 -0.000007848 0.000012105 0.000056732 0.000039613 0.000011860 -0.000059563 -0.000028312 -0.000011979 0.000006986 0.000003071 0.000067383 -0.000071265 0.000017163 0.000033844 0.000028630 0.000006486 0.000018056 -0.000020709 -0.000017735 0.000003453 -0.000000724 -0.000004087 -0.000002970 -0.000000125 -0.000001504 0.000000608 0.000001791 -0.000002818 -0.000005582 -0.000001374 -0.000000534 -0.000001578 -0.000009331 -0.000000462 -0.000002780 -0.000005788 -0.000005249 -0.000002723 -0.000002808 0.000000439 -0.000006033 0.000001890 0.000002789 -0.000004643 0.000005183 0.000003119 -0.000005175 0.000002963 0.000008493 0.000001709 0.000002456 -0.000000111 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4997,-2.2656,-2.602;-.8618,1.0621,1.4618;3.3219,-1.1198,-.2062;3.5407,3.2788,1.3733;-.5303,.5922,-2.0229;-2.6855,1.1193,-1.6366;1.4153,-.0893,.5892;1.5172,2.1565,1.3788;-1.3738,-.557,.8729;-1.7163,-.7352,-.4744;-1.4355,-1.6284,1.762;-2.0882,-2.0071,-.9073;-1.8221,-2.8868,1.308;-2.1455,-3.0853,-.0305;.8936,1.0166,1.0934;2.7261,-.0423,.3225;2.8291,2.1731,1.1152;3.5059,1.0829,.5707;-1.7156,.4275,-1.4288;2.5047,-2.2774,-.495;2.8586,4.4236,1.931;-1.1715,-1.4796,2.8016;-1.8674,-3.7209,1.9983;-2.4408,-4.0622,-.3917;4.5638,1.1128,.3537;1.7229,-2.027,-1.2141;2.0551,-2.6704,.4183;3.1926,-3.0053,-.9215;3.6327,5.1797,2.05;2.4189,4.1775,2.8991;2.0834,4.7802,1.2504;-.5758,1.3518,-2.6312; Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] 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 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4997,-2.2656,-2.602;-.8618,1.0621,1.4618;3.3219,-1.1198,-.2062;3.5407,3.2788,1.3733;-.5303,.5922,-2.0229;-2.6855,1.1193,-1.6366;1.4153,-.0893,.5892;1.5172,2.1565,1.3788;-1.3738,-.557,.8729;-1.7163,-.7352,-.4744;-1.4355,-1.6284,1.762;-2.0882,-2.0071,-.9073;-1.8221,-2.8868,1.308;-2.1455,-3.0853,-.0305;.8936,1.0166,1.0934;2.7261,-.0423,.3225;2.8291,2.1731,1.1152;3.5059,1.0829,.5707;-1.7156,.4275,-1.4288;2.5047,-2.2774,-.495;2.8586,4.4236,1.931;-1.1715,-1.4796,2.8016;-1.8674,-3.7209,1.9983;-2.4408,-4.0622,-.3917;4.5638,1.1128,.3537;1.7229,-2.027,-1.2141;2.0551,-2.6704,.4183;3.1926,-3.0053,-.9215;3.6327,5.1797,2.05;2.4189,4.1775,2.8991;2.0834,4.7802,1.2504;-.5758,1.3518,-2.6312; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #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 pyrithiobac_Na CONF3 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 29 30 31 32 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 875 565 84 84 1970.1019825050 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0345770047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.501892 0.000000 6.398697 5.004645 0.000000 9.112001 4.929804 4.678714 0.000000 3.518594 3.531858 4.590290 5.943472 0.000000 3.524711 3.595793 6.568732 7.244868 2.252051 0.000000 5.499695 2.696682 2.308684 4.059092 3.327590 4.819875 0.000000 7.178926 2.619952 4.062480 2.313853 4.267441 5.275538 2.382783 0.000000 4.032607 1.797317 4.850842 6.254187 3.227627 3.290628 2.842138 3.997069 0.000000 2.735358 2.776632 5.059961 6.867447 2.359295 2.393590 3.369727 4.717210 1.401571 0.000000 4.536839 2.767302 5.173528 6.999522 4.480583 4.545647 3.445400 4.815666 1.393641 2.424494 0.000000 1.762931 4.066622 5.527079 8.051507 3.229250 3.265432 4.265228 5.963361 2.404732 1.394101 2.773964 0.000000 4.016609 4.066864 5.645852 8.171722 4.986643 5.046270 4.338501 6.049002 2.412108 2.795959 1.392506 2.398405 0.000000 2.722142 4.590839 5.812597 8.648939 4.483554 4.533187 4.694534 6.548120 2.793583 2.429837 2.416539 1.390887 1.391248 0.000000 5.995217 1.794212 3.485676 3.493238 3.452341 4.502578 1.322632 1.330320 2.768692 3.512599 3.587158 4.694376 4.759967 5.227293 0.000000 6.387869 3.923099 1.340024 3.577273 4.062978 5.871357 1.338558 2.722481 4.168561 4.566210 4.680480 5.343348 5.454221 5.754749 2.252453 0.000000 7.868654 3.870042 3.582269 1.339900 4.861354 6.252511 2.719269 1.338241 5.017603 5.625489 5.749502 6.763561 6.875566 7.328731 2.254830 2.355204 0.000000 7.572638 4.457684 2.342974 2.338190 4.822666 6.573144 2.396918 2.400105 5.156684 5.627501 5.760859 6.559503 6.684996 7.047921 2.664873 1.391274 1.393945 0.000000 3.040375 3.080150 5.409697 6.603739 1.335997 1.209343 3.760508 4.617659 2.526607 1.504233 3.806067 2.517586 4.299499 3.805229 3.676398 4.797518 5.493003 5.629442 0.000000 5.429857 5.129780 1.446108 5.952717 4.447494 6.307029 2.673971 4.913856 4.457970 4.493926 4.586970 4.619321 4.726852 4.742631 3.996124 2.390234 4.743983 3.664676 5.098913 0.000000 9.695570 5.035970 5.959204 1.444624 6.465109 7.374494 4.924451 2.691463 6.621066 7.302677 7.422559 8.595450 8.702783 9.234272 4.021259 4.748562 2.393954 3.664649 6.941160 7.135431 0.000000 5.619652 2.889792 5.419175 6.847364 5.289505 5.361332 3.676781 4.740733 2.147531 3.403390 1.082855 3.856790 2.152726 3.398179 3.662466 4.837703 5.673736 5.781128 4.672133 5.001874 7.200507 0.000000 4.866215 4.916879 6.209240 8.867513 6.046480 6.108080 5.094059 6.810498 3.394159 3.879566 2.149603 3.380555 1.083614 2.144089 5.557490 6.118910 7.587924 7.347575 5.382986 5.235993 9.416592 2.480519 0.000000 2.849012 5.673376 6.473100 9.632393 5.289056 5.334552 5.622730 7.581081 3.876124 3.405948 3.401814 2.147900 2.157163 1.082589 6.254424 6.585378 8.301941 7.922215 4.664644 5.258735 10.270704 4.298599 2.481351 0.000000 8.369129 5.537856 2.615390 2.603482 5.645297 7.517569 3.378471 3.379697 6.189718 6.598534 6.744558 7.454796 7.595182 7.923765 3.745262 2.170764 2.171085 1.080401 6.563339 4.056290 4.044455 6.753281 8.211565 8.740756 0.000000 4.451215 4.835675 2.096581 6.176606 3.548436 5.432449 2.664818 4.926206 4.013203 3.747495 4.357889 3.823503 4.434723 4.181506 3.908415 2.703130 4.928568 4.004526 4.230096 1.091313 7.265823 4.980253 5.106727 4.706874 4.515211 0.000000 5.480182 4.850648 2.097440 6.205775 4.825818 6.407638 2.664702 4.950874 4.053446 4.331899 3.882713 4.400531 3.983824 4.244813 3.924142 2.714159 4.954272 4.026855 5.217929 1.091232 7.297882 4.184403 4.357295 4.775614 4.539859 1.785795 0.000000 5.981082 6.217911 2.020760 6.699040 5.292925 7.216333 3.734221 5.894331 5.483265 5.426824 5.524183 5.374380 5.489268 5.412537 5.051842 3.247300 5.576458 4.363320 6.010951 1.088585 7.964769 5.935944 5.885709 5.756157 4.523818 1.789603 1.789236 0.000000 10.708841 6.123820 6.698587 2.019880 7.413800 8.366469 5.900313 3.750415 7.704534 8.364862 8.492343 9.650174 9.765931 10.296902 5.074381 5.574494 3.249462 4.357520 7.955455 7.959762 1.088636 8.245707 10.463004 11.325292 4.503825 8.138711 8.171633 8.718837 0.000000 9.796336 4.747070 6.206459 2.096186 6.765996 7.482037 4.954676 2.684927 6.395733 7.253676 7.061029 8.547139 8.391774 9.064480 3.946988 4.953748 2.714406 4.022362 7.063090 7.293365 1.091374 6.701006 9.031538 10.116282 4.524645 7.476570 7.292509 8.172442 1.788489 0.000000 9.246038 4.748018 6.202120 2.095973 5.923329 6.669338 4.959473 2.687215 6.370291 6.916162 7.329069 8.253922 8.604622 9.021703 3.950366 4.952834 2.715011 4.019384 6.368409 7.282460 1.091449 7.224010 9.404121 10.067470 4.517400 7.248629 7.497035 8.158580 1.788634 1.787227 0.000000 4.097249 4.113236 5.213544 6.057602 0.974211 2.343944 4.051186 4.594385 4.069258 3.210612 5.377794 4.067132 5.919111 5.377292 4.017924 4.644373 5.128679 5.194607 1.897164 5.217609 6.484175 6.155209 6.987988 6.148573 5.948283 4.325320 5.692026 6.008969 7.367348 6.894734 5.821720 0.000000 C13H11ClN2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1838,.0986,-1.3431;-.3896,-1.5491,1.2337;-1.5057,2.9461,-.6619;-4.8702,-.2942,-.3948;.8362,-.7731,-1.9864;1.9338,-2.6141,-1.2956;-1.0309,.8683,.2255;-2.7361,-.7915,.3481;1.1614,-.6411,1.2221;1.9714,-.6545,.0784;1.5563,.0676,2.3553;3.1581,.0771,.0906;2.7523,.7806,2.3473;3.5579,.7944,1.2131;-1.4987,-.3336,.5184;-1.9113,1.7149,-.3223;-3.5997,.0783,-.1889;-3.2393,1.3734,-.5576;1.587,-1.4679,-1.1272;-.1174,3.2895,-.448;-5.2644,-1.6345,-.0272;.9246,.0693,3.2348;3.0584,1.3341,3.2271;4.486,1.3517,1.1977;-3.9443,2.0628,-.9992;.5354,2.628,-1.0201;.1357,3.2327,.612;-.0251,4.3139,-.8046;-6.3204,-1.6958,-.2845;-5.1263,-1.7978,1.043;-4.694,-2.3733,-.5928;.6129,-1.3357,-2.7498; 0.4482568 0.1700673 0.1572554 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= 544 RedAO= T EigKep= 1.68D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.28D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16000970139 -1771.16000970 1 1.765932416894e+03 -8.113887770811e+03 2.606724037171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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. PT674.800S 2022-06-27T21:22:38.000 -101.56889 -88.87399 -19.18868 -19.17358 -19.17322 -19.13904 -14.32355 -14.32163 -10.33561 -10.28945 -10.28888 -10.28636 -10.25961 -10.23365 -10.22383 -10.21908 -10.21852 -10.20152 -10.19765 -10.19693 -10.18205 -9.48351 -7.96030 -7.24810 -7.23831 -7.23801 -5.92427 -5.92012 -5.91430 -1.13327 -1.09843 -1.09349 -1.04571 -1.00024 -0.91692 -0.90054 -0.86528 -0.82512 -0.79989 -0.77527 -0.74158 -0.73869 -0.70015 -0.68504 -0.65717 -0.62620 -0.61544 -0.60822 -0.56288 -0.55410 -0.54346 -0.51268 -0.51174 -0.50330 -0.49641 -0.49239 -0.47947 -0.47538 -0.46510 -0.45587 -0.45418 -0.43719 -0.43263 -0.42744 -0.42089 -0.41827 -0.40400 -0.38820 -0.37209 -0.36996 -0.36640 -0.36233 -0.36026 -0.34904 -0.34508 -0.33280 -0.32042 -0.31434 -0.28936 -0.28737 -0.28010 -0.27592 -0.26691 -0.24228 -0.05176 -0.04159 -0.03458 -0.02640 -0.02062 -0.00715 -0.00139 0.01016 0.01715 0.01911 0.02080 0.02993 0.03110 0.03696 0.04356 0.04448 0.04960 0.05406 0.05626 0.05886 0.06463 0.07120 0.07330 0.07811 0.08372 0.08556 0.08848 0.09581 0.10024 0.10145 0.10319 0.10876 0.11025 0.11257 0.11637 0.12189 0.12785 0.12890 0.13219 0.13767 0.14204 0.14490 0.14837 0.15036 0.15389 0.15606 0.16011 0.16355 0.16497 0.16955 0.17207 0.17838 0.18184 0.18191 0.18444 0.19079 0.19167 0.19378 0.19897 0.20731 0.20942 0.21054 0.21342 0.21553 0.21975 0.22737 0.22831 0.22919 0.23017 0.23512 0.24259 0.24337 0.24589 0.25020 0.25427 0.25810 0.26075 0.26485 0.26568 0.26678 0.27266 0.27412 0.27754 0.28262 0.28594 0.28795 0.29047 0.29537 0.29859 0.29958 0.30051 0.30468 0.31044 0.31429 0.31807 0.32533 0.32766 0.33208 0.33941 0.34398 0.34887 0.35081 0.35324 0.36001 0.36454 0.37049 0.37631 0.38105 0.38310 0.38525 0.38983 0.40384 0.41388 0.41548 0.42303 0.43201 0.44263 0.44534 0.45093 0.45513 0.45867 0.46501 0.47538 0.48006 0.48931 0.49385 0.49835 0.50522 0.51511 0.52392 0.54437 0.54786 0.55627 0.56517 0.57007 0.57343 0.57807 0.58045 0.58303 0.59259 0.60375 0.60644 0.61374 0.61706 0.62908 0.63582 0.64208 0.65139 0.65533 0.65916 0.66188 0.67205 0.68311 0.68475 0.69343 0.69763 0.70450 0.71402 0.72751 0.73240 0.74082 0.74150 0.74688 0.75536 0.75809 0.76704 0.77586 0.77867 0.78569 0.79080 0.80305 0.80873 0.82647 0.83495 0.84979 0.85204 0.85829 0.86070 0.88020 0.88503 0.89424 0.90321 0.90908 0.91945 0.92558 0.92850 0.93762 0.94625 0.95376 0.95901 0.96211 0.96942 0.97506 0.98130 0.98715 0.99897 1.00869 1.01507 1.02135 1.02525 1.03413 1.04308 1.04692 1.04963 1.06689 1.07838 1.08367 1.10109 1.11191 1.12640 1.13472 1.15033 1.15482 1.16713 1.17407 1.18454 1.19541 1.20014 1.21404 1.22358 1.23170 1.24215 1.24766 1.26214 1.27491 1.28733 1.30334 1.31152 1.31714 1.32646 1.33644 1.34297 1.35275 1.36928 1.37770 1.38264 1.39490 1.41350 1.42394 1.44934 1.46305 1.47108 1.48106 1.50390 1.51128 1.52975 1.53906 1.54566 1.55318 1.55669 1.56639 1.57187 1.58317 1.59707 1.60332 1.61396 1.62857 1.63179 1.63438 1.64234 1.66166 1.66885 1.68359 1.69633 1.70195 1.70808 1.71393 1.72362 1.73487 1.74776 1.75770 1.77655 1.78127 1.79616 1.80360 1.81456 1.82253 1.83690 1.87541 1.88941 1.90367 1.90700 1.92068 1.92788 1.93503 1.93938 1.94665 1.95243 1.96635 1.97000 1.97665 1.98786 2.00381 2.01091 2.02527 2.03747 2.04354 2.06070 2.10340 2.11112 2.11688 2.12672 2.13693 2.16759 2.18370 2.19965 2.20838 2.22656 2.25088 2.27210 2.28692 2.30990 2.31243 2.31689 2.35031 2.36140 2.37013 2.39412 2.43315 2.44409 2.44976 2.46655 2.47030 2.49856 2.51092 2.53041 2.53740 2.54355 2.55077 2.55616 2.57938 2.59726 2.60728 2.61987 2.66488 2.67944 2.69629 2.71062 2.71775 2.73495 2.74310 2.75382 2.75837 2.77119 2.77423 2.77808 2.78294 2.79796 2.80470 2.80620 2.82266 2.82634 2.83765 2.85461 2.85867 2.87470 2.87656 2.90333 2.90989 2.91481 2.95545 2.98933 3.01355 3.04323 3.04555 3.05286 3.07111 3.09434 3.09547 3.13488 3.13841 3.16367 3.18251 3.18938 3.21759 3.22127 3.23692 3.25386 3.28422 3.31463 3.33117 3.34548 3.35969 3.36362 3.39068 3.40069 3.46917 3.53490 3.56241 3.57964 3.59368 3.66678 3.71980 3.78067 3.78361 3.78655 3.78854 3.81146 3.82542 3.88413 3.93532 3.95555 3.96056 3.97584 4.02013 4.05575 4.06897 4.07381 4.10245 4.18037 4.20544 4.28947 4.40613 4.59115 4.82763 4.87693 4.99974 5.01438 5.04267 5.09485 5.15902 5.26408 5.35959 5.38297 5.42168 5.60131 5.75445 5.82653 5.84724 8.04810 9.79373 17.39170 17.55864 17.58188 23.49041 23.71268 23.79630 23.88978 23.89872 23.91739 23.92481 23.93013 23.93860 24.04260 24.05560 24.09848 24.15755 25.87869 26.17816 26.72066 35.62369 35.69150 49.88374 49.93913 49.97580 49.98288 189.23347 215.79019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.503673 0.372623 -0.215873 -0.221335 -0.094936 -0.251202 0.052226 -0.031928 0.745055 0.459745 -0.387251 0.030900 -0.476946 -0.421634 -0.964433 0.477233 0.280335 -0.553359 -0.981206 -0.179910 -0.260113 0.182271 0.178445 0.190035 0.172217 0.177930 0.175797 0.179866 0.181377 0.177992 0.178186 0.324224 -0.00000 -0.8681 3.9389 1.4841 4.2978 -126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943 2.9471 -9.9396 6.9926 20.5030 9.4734 4.6943 -71.0424 54.3941 -23.3590 -25.6980 -7.5612 28.7955 15.6660 1.9773 -1.0112 0.4591 -5922.3345 -1891.7815 -1077.0635 383.2746 44.9431 143.5847 -28.1950 1.8087 90.2380 -1327.4137 -1238.9582 -515.0499 26.2207 36.6511 36.3114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyrithiobac_Na CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1771.1600097 RMSD=2.753e-09 Dipole=1.1424092,-1.1073316,0.5725484 Quadrupole=-15.1252992,14.5667555,0.5585437,9.2163461,-5.0258918,-2.5558484 PG=C01 [X(C13H11Cl1N2O4S1)] 0 -2.4996786984 -2.2655774197 -2.6019876664 0 -0.8617750727 1.0620930104 1.4618397584 0 3.3219146183 -1.1198159031 -0.2062400189 0 3.5406676396 3.2787635643 1.3733192669 0 -0.5303113938 0.592173424 -2.0228884873 0 -2.6854720521 1.1192675431 -1.6366422841 0 1.415255964 -0.0893313361 0.589231514 0 1.5171960259 2.156512233 1.3788184784 0 -1.37375564 -0.5569752411 0.8729075383 0 -1.7162774517 -0.7352368189 -0.4744243694 0 -1.4354767155 -1.6283962474 1.7619988683 0 -2.0882351667 -2.0071463318 -0.9073331345 0 -1.8220659896 -2.8867749329 1.3080123043 0 -2.1454657223 -3.0853054691 -0.0304833395 0 0.8936019949 1.0166021624 1.0933574103 0 2.7261267712 -0.0422608763 0.3225104186 0 2.8291092394 2.1731460152 1.115197892 0 3.5058690735 1.0829344176 0.5706636625 0 -1.7155524112 0.4274876601 -1.4287765616 0 2.5047025137 -2.2774024895 -0.4950053596 0 2.858576027 4.4236237242 1.930978222 0 -1.1715241466 -1.4795635235 2.8015918085 0 -1.8674344078 -3.7208532137 1.9982830955 0 -2.4408118016 -4.0621998269 -0.3916588582 0 4.5638348036 1.1127609409 0.3536717028 0 1.722892007 -2.0270410845 -1.2140705399 0 2.0551135228 -2.6704196504 0.4183376012 0 3.1926195879 -3.0053099595 -0.921548656 0 3.6327228015 5.1797112507 2.0499579025 0 2.4189479307 4.17751039 2.8990962874 0 2.0834356069 4.780249134 1.2503635733 0 -0.575763416 1.3517618921 -2.6312028996 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] 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 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4997,-2.2656,-2.602;-.8618,1.0621,1.4618;3.3219,-1.1198,-.2062;3.5407,3.2788,1.3733;-.5303,.5922,-2.0229;-2.6855,1.1193,-1.6366;1.4153,-.0893,.5892;1.5172,2.1565,1.3788;-1.3738,-.557,.8729;-1.7163,-.7352,-.4744;-1.4355,-1.6284,1.762;-2.0882,-2.0071,-.9073;-1.8221,-2.8868,1.308;-2.1455,-3.0853,-.0305;.8936,1.0166,1.0934;2.7261,-.0423,.3225;2.8291,2.1731,1.1152;3.5059,1.0829,.5707;-1.7156,.4275,-1.4288;2.5047,-2.2774,-.495;2.8586,4.4236,1.931;-1.1715,-1.4796,2.8016;-1.8674,-3.7209,1.9983;-2.4408,-4.0622,-.3917;4.5638,1.1128,.3537;1.7229,-2.027,-1.2141;2.0551,-2.6704,.4183;3.1926,-3.0053,-.9215;3.6327,5.1797,2.05;2.4189,4.1775,2.8991;2.0834,4.7802,1.2504;-.5758,1.3518,-2.6312; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #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 pyrithiobac_Na CONF3 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 29 30 31 32 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 875 565 84 84 1970.1019825050 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0345770047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.501892 0.000000 6.398697 5.004645 0.000000 9.112001 4.929804 4.678714 0.000000 3.518594 3.531858 4.590290 5.943472 0.000000 3.524711 3.595793 6.568732 7.244868 2.252051 0.000000 5.499695 2.696682 2.308684 4.059092 3.327590 4.819875 0.000000 7.178926 2.619952 4.062480 2.313853 4.267441 5.275538 2.382783 0.000000 4.032607 1.797317 4.850842 6.254187 3.227627 3.290628 2.842138 3.997069 0.000000 2.735358 2.776632 5.059961 6.867447 2.359295 2.393590 3.369727 4.717210 1.401571 0.000000 4.536839 2.767302 5.173528 6.999522 4.480583 4.545647 3.445400 4.815666 1.393641 2.424494 0.000000 1.762931 4.066622 5.527079 8.051507 3.229250 3.265432 4.265228 5.963361 2.404732 1.394101 2.773964 0.000000 4.016609 4.066864 5.645852 8.171722 4.986643 5.046270 4.338501 6.049002 2.412108 2.795959 1.392506 2.398405 0.000000 2.722142 4.590839 5.812597 8.648939 4.483554 4.533187 4.694534 6.548120 2.793583 2.429837 2.416539 1.390887 1.391248 0.000000 5.995217 1.794212 3.485676 3.493238 3.452341 4.502578 1.322632 1.330320 2.768692 3.512599 3.587158 4.694376 4.759967 5.227293 0.000000 6.387869 3.923099 1.340024 3.577273 4.062978 5.871357 1.338558 2.722481 4.168561 4.566210 4.680480 5.343348 5.454221 5.754749 2.252453 0.000000 7.868654 3.870042 3.582269 1.339900 4.861354 6.252511 2.719269 1.338241 5.017603 5.625489 5.749502 6.763561 6.875566 7.328731 2.254830 2.355204 0.000000 7.572638 4.457684 2.342974 2.338190 4.822666 6.573144 2.396918 2.400105 5.156684 5.627501 5.760859 6.559503 6.684996 7.047921 2.664873 1.391274 1.393945 0.000000 3.040375 3.080150 5.409697 6.603739 1.335997 1.209343 3.760508 4.617659 2.526607 1.504233 3.806067 2.517586 4.299499 3.805229 3.676398 4.797518 5.493003 5.629442 0.000000 5.429857 5.129780 1.446108 5.952717 4.447494 6.307029 2.673971 4.913856 4.457970 4.493926 4.586970 4.619321 4.726852 4.742631 3.996124 2.390234 4.743983 3.664676 5.098913 0.000000 9.695570 5.035970 5.959204 1.444624 6.465109 7.374494 4.924451 2.691463 6.621066 7.302677 7.422559 8.595450 8.702783 9.234272 4.021259 4.748562 2.393954 3.664649 6.941160 7.135431 0.000000 5.619652 2.889792 5.419175 6.847364 5.289505 5.361332 3.676781 4.740733 2.147531 3.403390 1.082855 3.856790 2.152726 3.398179 3.662466 4.837703 5.673736 5.781128 4.672133 5.001874 7.200507 0.000000 4.866215 4.916879 6.209240 8.867513 6.046480 6.108080 5.094059 6.810498 3.394159 3.879566 2.149603 3.380555 1.083614 2.144089 5.557490 6.118910 7.587924 7.347575 5.382986 5.235993 9.416592 2.480519 0.000000 2.849012 5.673376 6.473100 9.632393 5.289056 5.334552 5.622730 7.581081 3.876124 3.405948 3.401814 2.147900 2.157163 1.082589 6.254424 6.585378 8.301941 7.922215 4.664644 5.258735 10.270704 4.298599 2.481351 0.000000 8.369129 5.537856 2.615390 2.603482 5.645297 7.517569 3.378471 3.379697 6.189718 6.598534 6.744558 7.454796 7.595182 7.923765 3.745262 2.170764 2.171085 1.080401 6.563339 4.056290 4.044455 6.753281 8.211565 8.740756 0.000000 4.451215 4.835675 2.096581 6.176606 3.548436 5.432449 2.664818 4.926206 4.013203 3.747495 4.357889 3.823503 4.434723 4.181506 3.908415 2.703130 4.928568 4.004526 4.230096 1.091313 7.265823 4.980253 5.106727 4.706874 4.515211 0.000000 5.480182 4.850648 2.097440 6.205775 4.825818 6.407638 2.664702 4.950874 4.053446 4.331899 3.882713 4.400531 3.983824 4.244813 3.924142 2.714159 4.954272 4.026855 5.217929 1.091232 7.297882 4.184403 4.357295 4.775614 4.539859 1.785795 0.000000 5.981082 6.217911 2.020760 6.699040 5.292925 7.216333 3.734221 5.894331 5.483265 5.426824 5.524183 5.374380 5.489268 5.412537 5.051842 3.247300 5.576458 4.363320 6.010951 1.088585 7.964769 5.935944 5.885709 5.756157 4.523818 1.789603 1.789236 0.000000 10.708841 6.123820 6.698587 2.019880 7.413800 8.366469 5.900313 3.750415 7.704534 8.364862 8.492343 9.650174 9.765931 10.296902 5.074381 5.574494 3.249462 4.357520 7.955455 7.959762 1.088636 8.245707 10.463004 11.325292 4.503825 8.138711 8.171633 8.718837 0.000000 9.796336 4.747070 6.206459 2.096186 6.765996 7.482037 4.954676 2.684927 6.395733 7.253676 7.061029 8.547139 8.391774 9.064480 3.946988 4.953748 2.714406 4.022362 7.063090 7.293365 1.091374 6.701006 9.031538 10.116282 4.524645 7.476570 7.292509 8.172442 1.788489 0.000000 9.246038 4.748018 6.202120 2.095973 5.923329 6.669338 4.959473 2.687215 6.370291 6.916162 7.329069 8.253922 8.604622 9.021703 3.950366 4.952834 2.715011 4.019384 6.368409 7.282460 1.091449 7.224010 9.404121 10.067470 4.517400 7.248629 7.497035 8.158580 1.788634 1.787227 0.000000 4.097249 4.113236 5.213544 6.057602 0.974211 2.343944 4.051186 4.594385 4.069258 3.210612 5.377794 4.067132 5.919111 5.377292 4.017924 4.644373 5.128679 5.194607 1.897164 5.217609 6.484175 6.155209 6.987988 6.148573 5.948283 4.325320 5.692026 6.008969 7.367348 6.894734 5.821720 0.000000 C13H11ClN2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1838,.0986,-1.3431;-.3896,-1.5491,1.2337;-1.5057,2.9461,-.6619;-4.8702,-.2942,-.3948;.8362,-.7731,-1.9864;1.9338,-2.6141,-1.2956;-1.0309,.8683,.2255;-2.7361,-.7915,.3481;1.1614,-.6411,1.2221;1.9714,-.6545,.0784;1.5563,.0676,2.3553;3.1581,.0771,.0906;2.7523,.7806,2.3473;3.5579,.7944,1.2131;-1.4987,-.3336,.5184;-1.9113,1.7149,-.3223;-3.5997,.0783,-.1889;-3.2393,1.3734,-.5576;1.587,-1.4679,-1.1272;-.1174,3.2895,-.448;-5.2644,-1.6345,-.0272;.9246,.0693,3.2348;3.0584,1.3341,3.2271;4.486,1.3517,1.1977;-3.9443,2.0628,-.9992;.5354,2.628,-1.0201;.1357,3.2327,.612;-.0251,4.3139,-.8046;-6.3204,-1.6958,-.2845;-5.1263,-1.7978,1.043;-4.694,-2.3733,-.5928;.6129,-1.3357,-2.7498; 0.4482568 0.1700673 0.1572554 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= 544 RedAO= T EigKep= 1.68D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.28D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16000970139 -1771.16000970 1 1.765932416894e+03 -8.113887770811e+03 2.606724037171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3936 282.19 0.0012 0.000 81 85 0.14383 84 85 0.68766 -1770.99854776 2 Singlet-A 4.8110 257.71 0.0481 0.000 84 86 0.67554 84 87 0.13834 3 Singlet-A 4.9733 249.30 0.0849 0.000 82 85 -0.14445 82 86 -0.26226 82 87 -0.10537 83 85 0.55062 83 86 -0.15182 84 86 0.11620 84 87 -0.18503 4 Singlet-A 5.0508 245.47 0.1978 0.000 82 86 -0.10574 83 85 0.13558 84 86 -0.10253 84 87 0.61651 84 88 0.21629 5 Singlet-A 5.1909 238.85 0.0829 0.000 80 86 0.10291 80 87 -0.18680 84 87 -0.18531 84 88 0.37041 84 89 0.51224 6 Singlet-A 5.2084 238.05 0.0547 0.000 80 87 0.11897 84 87 -0.11382 84 88 0.53746 84 89 -0.37944 7 Singlet-A 5.3480 231.83 0.0020 0.000 79 86 0.25326 79 87 -0.33950 81 87 -0.11894 82 86 -0.22011 82 87 0.36246 83 86 -0.18474 83 87 0.22330 8 Singlet-A 5.4299 228.34 0.0078 0.000 78 88 0.21625 79 88 -0.10751 82 85 -0.26524 82 86 0.12084 82 87 -0.16042 82 88 -0.33642 83 86 -0.16790 83 87 0.13280 83 88 0.35578 9 Singlet-A 5.4624 226.98 0.0044 0.000 80 85 0.10919 81 85 0.59869 82 85 0.21231 83 88 0.11657 84 85 -0.14639 10 Singlet-A 5.4904 225.82 0.0171 0.000 79 85 -0.18143 81 85 -0.29088 82 85 0.43432 82 88 -0.14432 83 85 0.18002 83 86 0.18562 83 87 0.20521 83 88 0.17981 PT27003.500S 2022-06-27T21:41:29.000 -101.56889 -88.87399 -19.18868 -19.17358 -19.17322 -19.13904 -14.32355 -14.32163 -10.33561 -10.28945 -10.28888 -10.28636 -10.25961 -10.23365 -10.22383 -10.21908 -10.21852 -10.20152 -10.19765 -10.19693 -10.18205 -9.48351 -7.96030 -7.24810 -7.23831 -7.23801 -5.92427 -5.92012 -5.91430 -1.13327 -1.09843 -1.09349 -1.04571 -1.00024 -0.91692 -0.90054 -0.86528 -0.82512 -0.79989 -0.77527 -0.74158 -0.73869 -0.70015 -0.68504 -0.65717 -0.62620 -0.61544 -0.60822 -0.56288 -0.55410 -0.54346 -0.51268 -0.51174 -0.50330 -0.49641 -0.49239 -0.47947 -0.47538 -0.46510 -0.45587 -0.45418 -0.43719 -0.43263 -0.42744 -0.42089 -0.41827 -0.40400 -0.38820 -0.37209 -0.36996 -0.36640 -0.36233 -0.36026 -0.34904 -0.34508 -0.33280 -0.32042 -0.31434 -0.28936 -0.28737 -0.28010 -0.27592 -0.26691 -0.24228 -0.05176 -0.04159 -0.03458 -0.02640 -0.02062 -0.00715 -0.00139 0.01016 0.01715 0.01911 0.02080 0.02993 0.03110 0.03696 0.04356 0.04448 0.04960 0.05406 0.05626 0.05886 0.06463 0.07120 0.07330 0.07811 0.08372 0.08556 0.08848 0.09581 0.10024 0.10145 0.10319 0.10876 0.11025 0.11257 0.11637 0.12189 0.12785 0.12890 0.13219 0.13767 0.14204 0.14490 0.14837 0.15036 0.15389 0.15606 0.16011 0.16355 0.16497 0.16955 0.17207 0.17838 0.18184 0.18191 0.18444 0.19079 0.19167 0.19378 0.19897 0.20731 0.20942 0.21054 0.21342 0.21553 0.21975 0.22737 0.22831 0.22919 0.23017 0.23512 0.24259 0.24337 0.24589 0.25020 0.25427 0.25810 0.26075 0.26485 0.26568 0.26678 0.27266 0.27412 0.27754 0.28262 0.28594 0.28795 0.29047 0.29537 0.29859 0.29958 0.30051 0.30468 0.31044 0.31429 0.31807 0.32533 0.32766 0.33208 0.33941 0.34398 0.34887 0.35081 0.35324 0.36001 0.36454 0.37049 0.37631 0.38105 0.38310 0.38525 0.38983 0.40384 0.41388 0.41548 0.42303 0.43201 0.44263 0.44534 0.45093 0.45513 0.45867 0.46501 0.47538 0.48006 0.48931 0.49385 0.49835 0.50522 0.51511 0.52392 0.54437 0.54786 0.55627 0.56517 0.57007 0.57343 0.57807 0.58045 0.58303 0.59259 0.60375 0.60644 0.61374 0.61706 0.62908 0.63582 0.64208 0.65139 0.65533 0.65916 0.66188 0.67205 0.68311 0.68475 0.69343 0.69763 0.70450 0.71402 0.72751 0.73240 0.74082 0.74150 0.74688 0.75536 0.75809 0.76704 0.77586 0.77867 0.78569 0.79080 0.80305 0.80873 0.82647 0.83495 0.84979 0.85204 0.85829 0.86070 0.88020 0.88503 0.89424 0.90321 0.90908 0.91945 0.92558 0.92850 0.93762 0.94625 0.95376 0.95901 0.96211 0.96942 0.97506 0.98130 0.98715 0.99897 1.00869 1.01507 1.02135 1.02525 1.03413 1.04308 1.04692 1.04963 1.06689 1.07838 1.08367 1.10109 1.11191 1.12640 1.13472 1.15033 1.15482 1.16713 1.17407 1.18454 1.19541 1.20014 1.21404 1.22358 1.23170 1.24215 1.24766 1.26214 1.27491 1.28733 1.30334 1.31152 1.31714 1.32646 1.33644 1.34297 1.35275 1.36928 1.37770 1.38264 1.39490 1.41350 1.42394 1.44934 1.46305 1.47108 1.48106 1.50390 1.51128 1.52975 1.53906 1.54566 1.55318 1.55669 1.56639 1.57187 1.58317 1.59707 1.60332 1.61396 1.62857 1.63179 1.63438 1.64234 1.66166 1.66885 1.68359 1.69633 1.70195 1.70808 1.71393 1.72362 1.73487 1.74776 1.75770 1.77655 1.78127 1.79616 1.80360 1.81456 1.82253 1.83690 1.87541 1.88941 1.90367 1.90700 1.92068 1.92788 1.93503 1.93938 1.94665 1.95243 1.96635 1.97000 1.97665 1.98786 2.00381 2.01091 2.02527 2.03747 2.04354 2.06070 2.10340 2.11112 2.11688 2.12672 2.13693 2.16759 2.18370 2.19965 2.20838 2.22656 2.25088 2.27210 2.28692 2.30990 2.31243 2.31689 2.35031 2.36140 2.37013 2.39412 2.43315 2.44409 2.44976 2.46655 2.47030 2.49856 2.51092 2.53041 2.53740 2.54355 2.55077 2.55616 2.57938 2.59726 2.60728 2.61987 2.66488 2.67944 2.69629 2.71062 2.71775 2.73495 2.74310 2.75382 2.75837 2.77119 2.77423 2.77808 2.78294 2.79796 2.80470 2.80620 2.82266 2.82634 2.83765 2.85461 2.85867 2.87470 2.87656 2.90333 2.90989 2.91481 2.95545 2.98933 3.01355 3.04323 3.04555 3.05286 3.07111 3.09434 3.09547 3.13488 3.13841 3.16367 3.18251 3.18938 3.21759 3.22127 3.23692 3.25386 3.28422 3.31463 3.33117 3.34548 3.35969 3.36362 3.39068 3.40069 3.46917 3.53490 3.56241 3.57964 3.59368 3.66678 3.71980 3.78067 3.78361 3.78655 3.78854 3.81146 3.82542 3.88413 3.93532 3.95555 3.96056 3.97584 4.02013 4.05575 4.06897 4.07381 4.10245 4.18037 4.20544 4.28947 4.40613 4.59115 4.82763 4.87693 4.99974 5.01438 5.04267 5.09485 5.15902 5.26408 5.35959 5.38297 5.42168 5.60131 5.75445 5.82653 5.84724 8.04810 9.79373 17.39170 17.55864 17.58188 23.49041 23.71268 23.79630 23.88978 23.89872 23.91739 23.92481 23.93013 23.93860 24.04260 24.05560 24.09848 24.15755 25.87869 26.17816 26.72066 35.62369 35.69150 49.88374 49.93913 49.97580 49.98288 189.23347 215.79019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.503673 0.372623 -0.215873 -0.221335 -0.094936 -0.251202 0.052226 -0.031928 0.745055 0.459745 -0.387251 0.030900 -0.476946 -0.421634 -0.964433 0.477233 0.280335 -0.553359 -0.981206 -0.179910 -0.260113 0.182271 0.178445 0.190035 0.172217 0.177930 0.175797 0.179866 0.181377 0.177992 0.178186 0.324224 -0.00000 -0.8681 3.9389 1.4841 4.2978 -126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943 2.9471 -9.9396 6.9926 20.5030 9.4734 4.6943 -71.0424 54.3941 -23.3590 -25.6980 -7.5612 28.7955 15.6660 1.9773 -1.0112 0.4591 -5922.3345 -1891.7815 -1077.0635 383.2746 44.9431 143.5847 -28.1950 1.8087 90.2380 -1327.4137 -1238.9582 -515.0499 26.2207 36.6511 36.3114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2022-06-27T00:00:00.000 0 Electronic spectrum pyrithiobac_Na CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1771.1600097 RMSD=2.392e-09 PG=C01 [X(C13H11Cl1N2O4S1)] 0 -2.4996786984 -2.2655774197 -2.6019876664 0 -0.8617750727 1.0620930104 1.4618397584 0 3.3219146183 -1.1198159031 -0.2062400189 0 3.5406676396 3.2787635643 1.3733192669 0 -0.5303113938 0.592173424 -2.0228884873 0 -2.6854720521 1.1192675431 -1.6366422841 0 1.415255964 -0.0893313361 0.589231514 0 1.5171960259 2.156512233 1.3788184784 0 -1.37375564 -0.5569752411 0.8729075383 0 -1.7162774517 -0.7352368189 -0.4744243694 0 -1.4354767155 -1.6283962474 1.7619988683 0 -2.0882351667 -2.0071463318 -0.9073331345 0 -1.8220659896 -2.8867749329 1.3080123043 0 -2.1454657223 -3.0853054691 -0.0304833395 0 0.8936019949 1.0166021624 1.0933574103 0 2.7261267712 -0.0422608763 0.3225104186 0 2.8291092394 2.1731460152 1.115197892 0 3.5058690735 1.0829344176 0.5706636625 0 -1.7155524112 0.4274876601 -1.4287765616 0 2.5047025137 -2.2774024895 -0.4950053596 0 2.858576027 4.4236237242 1.930978222 0 -1.1715241466 -1.4795635235 2.8015918085 0 -1.8674344078 -3.7208532137 1.9982830955 0 -2.4408118016 -4.0621998269 -0.3916588582 0 4.5638348036 1.1127609409 0.3536717028 0 1.722892007 -2.0270410845 -1.2140705399 0 2.0551135228 -2.6704196504 0.4183376012 0 3.1926195879 -3.0053099595 -0.921548656 0 3.6327228015 5.1797112507 2.0499579025 0 2.4189479307 4.17751039 2.8990962874 0 2.0834356069 4.780249134 1.2503635733 0 -0.575763416 1.3517618921 -2.6312028996 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] 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 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4997,-2.2656,-2.602;-.8618,1.0621,1.4618;3.3219,-1.1198,-.2062;3.5407,3.2788,1.3733;-.5303,.5922,-2.0229;-2.6855,1.1193,-1.6366;1.4153,-.0893,.5892;1.5172,2.1565,1.3788;-1.3738,-.557,.8729;-1.7163,-.7352,-.4744;-1.4355,-1.6284,1.762;-2.0882,-2.0071,-.9073;-1.8221,-2.8868,1.308;-2.1455,-3.0853,-.0305;.8936,1.0166,1.0934;2.7261,-.0423,.3225;2.8291,2.1731,1.1152;3.5059,1.0829,.5707;-1.7156,.4275,-1.4288;2.5047,-2.2774,-.495;2.8586,4.4236,1.931;-1.1715,-1.4796,2.8016;-1.8674,-3.7209,1.9983;-2.4408,-4.0622,-.3917;4.5638,1.1128,.3537;1.7229,-2.027,-1.2141;2.0551,-2.6704,.4183;3.1926,-3.0053,-.9215;3.6327,5.1797,2.05;2.4189,4.1775,2.8991;2.0834,4.7802,1.2504;-.5758,1.3518,-2.6312; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #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 pyrithiobac_Na CONF3 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 29 30 31 32 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 934 A 934 1370 1060 84 84 1970.1019825050 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0345770047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.501892 0.000000 6.398697 5.004645 0.000000 9.112001 4.929804 4.678714 0.000000 3.518594 3.531858 4.590290 5.943472 0.000000 3.524711 3.595793 6.568732 7.244868 2.252051 0.000000 5.499695 2.696682 2.308684 4.059092 3.327590 4.819875 0.000000 7.178926 2.619952 4.062480 2.313853 4.267441 5.275538 2.382783 0.000000 4.032607 1.797317 4.850842 6.254187 3.227627 3.290628 2.842138 3.997069 0.000000 2.735358 2.776632 5.059961 6.867447 2.359295 2.393590 3.369727 4.717210 1.401571 0.000000 4.536839 2.767302 5.173528 6.999522 4.480583 4.545647 3.445400 4.815666 1.393641 2.424494 0.000000 1.762931 4.066622 5.527079 8.051507 3.229250 3.265432 4.265228 5.963361 2.404732 1.394101 2.773964 0.000000 4.016609 4.066864 5.645852 8.171722 4.986643 5.046270 4.338501 6.049002 2.412108 2.795959 1.392506 2.398405 0.000000 2.722142 4.590839 5.812597 8.648939 4.483554 4.533187 4.694534 6.548120 2.793583 2.429837 2.416539 1.390887 1.391248 0.000000 5.995217 1.794212 3.485676 3.493238 3.452341 4.502578 1.322632 1.330320 2.768692 3.512599 3.587158 4.694376 4.759967 5.227293 0.000000 6.387869 3.923099 1.340024 3.577273 4.062978 5.871357 1.338558 2.722481 4.168561 4.566210 4.680480 5.343348 5.454221 5.754749 2.252453 0.000000 7.868654 3.870042 3.582269 1.339900 4.861354 6.252511 2.719269 1.338241 5.017603 5.625489 5.749502 6.763561 6.875566 7.328731 2.254830 2.355204 0.000000 7.572638 4.457684 2.342974 2.338190 4.822666 6.573144 2.396918 2.400105 5.156684 5.627501 5.760859 6.559503 6.684996 7.047921 2.664873 1.391274 1.393945 0.000000 3.040375 3.080150 5.409697 6.603739 1.335997 1.209343 3.760508 4.617659 2.526607 1.504233 3.806067 2.517586 4.299499 3.805229 3.676398 4.797518 5.493003 5.629442 0.000000 5.429857 5.129780 1.446108 5.952717 4.447494 6.307029 2.673971 4.913856 4.457970 4.493926 4.586970 4.619321 4.726852 4.742631 3.996124 2.390234 4.743983 3.664676 5.098913 0.000000 9.695570 5.035970 5.959204 1.444624 6.465109 7.374494 4.924451 2.691463 6.621066 7.302677 7.422559 8.595450 8.702783 9.234272 4.021259 4.748562 2.393954 3.664649 6.941160 7.135431 0.000000 5.619652 2.889792 5.419175 6.847364 5.289505 5.361332 3.676781 4.740733 2.147531 3.403390 1.082855 3.856790 2.152726 3.398179 3.662466 4.837703 5.673736 5.781128 4.672133 5.001874 7.200507 0.000000 4.866215 4.916879 6.209240 8.867513 6.046480 6.108080 5.094059 6.810498 3.394159 3.879566 2.149603 3.380555 1.083614 2.144089 5.557490 6.118910 7.587924 7.347575 5.382986 5.235993 9.416592 2.480519 0.000000 2.849012 5.673376 6.473100 9.632393 5.289056 5.334552 5.622730 7.581081 3.876124 3.405948 3.401814 2.147900 2.157163 1.082589 6.254424 6.585378 8.301941 7.922215 4.664644 5.258735 10.270704 4.298599 2.481351 0.000000 8.369129 5.537856 2.615390 2.603482 5.645297 7.517569 3.378471 3.379697 6.189718 6.598534 6.744558 7.454796 7.595182 7.923765 3.745262 2.170764 2.171085 1.080401 6.563339 4.056290 4.044455 6.753281 8.211565 8.740756 0.000000 4.451215 4.835675 2.096581 6.176606 3.548436 5.432449 2.664818 4.926206 4.013203 3.747495 4.357889 3.823503 4.434723 4.181506 3.908415 2.703130 4.928568 4.004526 4.230096 1.091313 7.265823 4.980253 5.106727 4.706874 4.515211 0.000000 5.480182 4.850648 2.097440 6.205775 4.825818 6.407638 2.664702 4.950874 4.053446 4.331899 3.882713 4.400531 3.983824 4.244813 3.924142 2.714159 4.954272 4.026855 5.217929 1.091232 7.297882 4.184403 4.357295 4.775614 4.539859 1.785795 0.000000 5.981082 6.217911 2.020760 6.699040 5.292925 7.216333 3.734221 5.894331 5.483265 5.426824 5.524183 5.374380 5.489268 5.412537 5.051842 3.247300 5.576458 4.363320 6.010951 1.088585 7.964769 5.935944 5.885709 5.756157 4.523818 1.789603 1.789236 0.000000 10.708841 6.123820 6.698587 2.019880 7.413800 8.366469 5.900313 3.750415 7.704534 8.364862 8.492343 9.650174 9.765931 10.296902 5.074381 5.574494 3.249462 4.357520 7.955455 7.959762 1.088636 8.245707 10.463004 11.325292 4.503825 8.138711 8.171633 8.718837 0.000000 9.796336 4.747070 6.206459 2.096186 6.765996 7.482037 4.954676 2.684927 6.395733 7.253676 7.061029 8.547139 8.391774 9.064480 3.946988 4.953748 2.714406 4.022362 7.063090 7.293365 1.091374 6.701006 9.031538 10.116282 4.524645 7.476570 7.292509 8.172442 1.788489 0.000000 9.246038 4.748018 6.202120 2.095973 5.923329 6.669338 4.959473 2.687215 6.370291 6.916162 7.329069 8.253922 8.604622 9.021703 3.950366 4.952834 2.715011 4.019384 6.368409 7.282460 1.091449 7.224010 9.404121 10.067470 4.517400 7.248629 7.497035 8.158580 1.788634 1.787227 0.000000 4.097249 4.113236 5.213544 6.057602 0.974211 2.343944 4.051186 4.594385 4.069258 3.210612 5.377794 4.067132 5.919111 5.377292 4.017924 4.644373 5.128679 5.194607 1.897164 5.217609 6.484175 6.155209 6.987988 6.148573 5.948283 4.325320 5.692026 6.008969 7.367348 6.894734 5.821720 0.000000 C13H11ClN2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1838,.0986,-1.3431;-.3896,-1.5491,1.2337;-1.5057,2.9461,-.6619;-4.8702,-.2942,-.3948;.8362,-.7731,-1.9864;1.9338,-2.6141,-1.2956;-1.0309,.8683,.2255;-2.7361,-.7915,.3481;1.1614,-.6411,1.2221;1.9714,-.6545,.0784;1.5563,.0676,2.3553;3.1581,.0771,.0906;2.7523,.7806,2.3473;3.5579,.7944,1.2131;-1.4987,-.3336,.5184;-1.9113,1.7149,-.3223;-3.5997,.0783,-.1889;-3.2393,1.3734,-.5576;1.587,-1.4679,-1.1272;-.1174,3.2895,-.448;-5.2644,-1.6345,-.0272;.9246,.0693,3.2348;3.0584,1.3341,3.2271;4.486,1.3517,1.1977;-3.9443,2.0628,-.9992;.5354,2.628,-1.0201;.1357,3.2327,.612;-.0251,4.3139,-.8046;-6.3204,-1.6958,-.2845;-5.1263,-1.7978,1.043;-4.694,-2.3733,-.5928;.6129,-1.3357,-2.7498; 0.4482568 0.1700673 0.1572554 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= 934 RedAO= T EigKep= 1.12D-06 NBF= 934 NBsUse= 932 1.00D-06 EigRej= 5.62D-07 NBFU= 932 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= 1044 1044 1044 1044 1044 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16348523734 -1771.23692826348 -0.073443026136 -1771.23680389077 0.000124372704 -1771.23742989984 -0.000626009068 -1771.23750289589 -0.000072996047 -1771.23750882004 -0.000005924154 -1771.23750969881 -0.000000878770 -1771.23750975471 -0.000000055896 -1771.23750976577 -0.000000011056 -1771.23750976614 -0.000000000373 -1771.23750976597 0.000000000164 -1771.23750976614 -0.000000000170 -1771.23750977 12 1.765575251845e+03 -8.114076533685e+03 2.607192465029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244450714 LenY= 4243326054 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. PT28045.100S 2022-06-27T22:01:01.000 -101.56674 -88.87230 -19.18762 -19.17284 -19.17249 -19.13682 -14.32076 -14.31873 -10.33199 -10.28605 -10.28542 -10.28262 -10.25744 -10.23108 -10.22175 -10.21694 -10.21644 -10.19975 -10.19582 -10.19515 -10.17913 -9.48154 -7.95740 -7.24540 -7.23674 -7.23641 -5.92106 -5.91726 -5.91216 -1.12909 -1.09474 -1.08992 -1.04172 -0.99540 -0.91374 -0.89619 -0.86216 -0.82159 -0.79713 -0.77246 -0.73894 -0.73584 -0.69778 -0.68240 -0.65382 -0.62325 -0.61313 -0.60562 -0.55981 -0.55178 -0.54116 -0.51088 -0.50954 -0.50105 -0.49426 -0.49122 -0.47757 -0.47457 -0.46278 -0.45394 -0.45201 -0.43558 -0.43119 -0.42604 -0.41948 -0.41692 -0.40248 -0.38646 -0.37084 -0.36857 -0.36573 -0.36141 -0.35920 -0.34801 -0.34430 -0.33177 -0.31839 -0.31286 -0.28777 -0.28615 -0.27925 -0.27490 -0.26615 -0.24094 -0.05260 -0.04243 -0.03402 -0.02461 -0.01907 -0.00874 -0.00208 0.00908 0.01600 0.01764 0.01916 0.02838 0.02939 0.03532 0.04167 0.04386 0.04807 0.05167 0.05446 0.05717 0.06278 0.06937 0.07154 0.07579 0.08164 0.08357 0.08680 0.09388 0.09754 0.09891 0.10077 0.10649 0.10749 0.11034 0.11436 0.12015 0.12475 0.12583 0.12915 0.13433 0.13859 0.14123 0.14515 0.14696 0.15104 0.15320 0.15765 0.15944 0.16029 0.16545 0.16820 0.17353 0.17443 0.17717 0.17836 0.18426 0.18516 0.18748 0.18957 0.19712 0.20130 0.20397 0.20577 0.20809 0.21255 0.21358 0.21842 0.22116 0.22379 0.22856 0.23066 0.23212 0.23531 0.24042 0.24348 0.24494 0.24751 0.25432 0.25668 0.25748 0.25855 0.26202 0.26491 0.26830 0.26884 0.27546 0.27853 0.27867 0.28294 0.28789 0.28843 0.28964 0.29476 0.29784 0.30373 0.30739 0.31086 0.31364 0.31749 0.32061 0.32540 0.33044 0.33246 0.33744 0.33865 0.34126 0.34358 0.34673 0.34945 0.35516 0.35632 0.35799 0.36737 0.36848 0.37328 0.37551 0.37916 0.38539 0.38709 0.39208 0.39787 0.40197 0.40413 0.40717 0.41256 0.41838 0.42708 0.42947 0.43350 0.43873 0.44067 0.44407 0.44910 0.45201 0.45709 0.46165 0.46693 0.47165 0.47789 0.47875 0.48197 0.48664 0.49248 0.49535 0.50291 0.50559 0.50731 0.51375 0.51598 0.52233 0.52345 0.53355 0.53669 0.53881 0.54550 0.55230 0.55714 0.56797 0.56919 0.57221 0.57481 0.58005 0.58483 0.58806 0.58857 0.59687 0.59920 0.60291 0.61366 0.61817 0.62033 0.62670 0.63027 0.64036 0.64375 0.64827 0.65398 0.65840 0.66197 0.66782 0.66890 0.67452 0.67561 0.67869 0.68240 0.68431 0.68740 0.68889 0.69758 0.70039 0.70936 0.71131 0.71681 0.72263 0.72664 0.73240 0.73567 0.73849 0.75128 0.75553 0.75610 0.76287 0.76804 0.77414 0.78090 0.78587 0.78833 0.79136 0.79490 0.80195 0.80939 0.81648 0.82275 0.83154 0.83836 0.84256 0.84834 0.84901 0.85529 0.86446 0.87223 0.87373 0.88504 0.88543 0.88846 0.89634 0.90117 0.90944 0.91229 0.92554 0.93068 0.93758 0.94955 0.95436 0.96048 0.96996 0.97109 0.97734 0.98119 0.98667 0.98843 1.00041 1.00300 1.00868 1.01690 1.02214 1.02802 1.03218 1.03729 1.03947 1.05211 1.06183 1.06776 1.06788 1.07075 1.07319 1.08427 1.08829 1.08868 1.09586 1.10131 1.10326 1.11018 1.11557 1.12797 1.13253 1.13551 1.13744 1.14622 1.14862 1.15231 1.15578 1.16675 1.16882 1.17211 1.17569 1.17922 1.18233 1.19228 1.19907 1.20066 1.20968 1.21400 1.21800 1.22310 1.22922 1.23469 1.23632 1.23674 1.24013 1.24412 1.25109 1.25392 1.25717 1.26118 1.26929 1.27815 1.28125 1.28501 1.29365 1.29986 1.30642 1.31240 1.31487 1.32978 1.33855 1.33977 1.34152 1.34816 1.35044 1.35772 1.36807 1.37271 1.37527 1.38169 1.38602 1.38754 1.39346 1.40119 1.41046 1.41526 1.42981 1.43160 1.43757 1.44148 1.44992 1.45594 1.46279 1.47116 1.48227 1.48901 1.49535 1.50310 1.50711 1.51024 1.51578 1.52828 1.53615 1.54431 1.55043 1.55524 1.55625 1.57478 1.57690 1.58279 1.59168 1.59610 1.61026 1.62358 1.63550 1.64241 1.65771 1.66470 1.67567 1.67787 1.69199 1.69547 1.70107 1.71494 1.72136 1.73145 1.74402 1.75400 1.76021 1.77255 1.78149 1.78299 1.80551 1.81227 1.82843 1.84009 1.85220 1.86216 1.87803 1.88135 1.88769 1.89609 1.90997 1.91568 1.93067 1.93912 1.94349 1.95435 1.96091 1.96500 1.97105 1.98420 1.98722 1.99347 1.99715 2.00398 2.01110 2.02027 2.02783 2.03220 2.04282 2.05095 2.06643 2.08321 2.09230 2.09768 2.10320 2.10808 2.11435 2.11666 2.12663 2.13920 2.14342 2.15289 2.16253 2.16822 2.17554 2.17643 2.18717 2.19305 2.20784 2.22332 2.23434 2.24494 2.25320 2.25878 2.27228 2.28422 2.29873 2.30525 2.32602 2.34319 2.35028 2.37743 2.39164 2.40059 2.40514 2.41776 2.42526 2.43220 2.45065 2.45636 2.48663 2.49335 2.50433 2.52139 2.52790 2.54807 2.57376 2.58081 2.62121 2.63970 2.65961 2.67186 2.67885 2.68551 2.69808 2.71076 2.71746 2.74081 2.75023 2.75385 2.76196 2.78406 2.79252 2.80087 2.80961 2.81534 2.82454 2.83390 2.84249 2.84780 2.85296 2.86044 2.86859 2.87125 2.89785 2.90554 2.91120 2.92281 2.92390 2.93072 2.93691 2.94167 2.94484 2.95906 2.96592 2.97575 2.97657 2.98460 2.98527 2.98770 3.00283 3.00663 3.01110 3.02053 3.02699 3.03164 3.05990 3.06374 3.07651 3.08436 3.09568 3.10509 3.11433 3.12717 3.14237 3.16048 3.16884 3.17614 3.19454 3.21152 3.21479 3.22631 3.24585 3.25781 3.26160 3.26565 3.27584 3.27975 3.29432 3.29948 3.30642 3.31566 3.32714 3.32954 3.33999 3.35188 3.35716 3.36233 3.36679 3.37492 3.38477 3.40021 3.40578 3.40923 3.42312 3.43245 3.43912 3.44215 3.45115 3.46506 3.46848 3.47966 3.48992 3.49577 3.52027 3.53194 3.54449 3.55541 3.55859 3.56920 3.57318 3.57979 3.58855 3.59905 3.60252 3.62118 3.62510 3.63923 3.64536 3.65665 3.66553 3.67723 3.69555 3.70099 3.70959 3.71897 3.73648 3.74375 3.75045 3.76494 3.78576 3.79366 3.80922 3.81640 3.82156 3.84045 3.86785 3.88081 3.88693 3.89626 3.91711 3.93637 3.95179 3.96958 3.98506 3.99413 3.99837 4.06953 4.08379 4.09926 4.11956 4.12041 4.12844 4.14339 4.16901 4.17642 4.18034 4.18827 4.19399 4.21580 4.22071 4.23202 4.24544 4.26282 4.26529 4.27419 4.28486 4.29513 4.29801 4.31031 4.31911 4.32905 4.33315 4.34527 4.34856 4.35320 4.35780 4.36038 4.38024 4.38926 4.40465 4.41182 4.44859 4.45768 4.46040 4.48741 4.48952 4.50298 4.50823 4.51465 4.52682 4.54457 4.56710 4.57168 4.58592 4.59100 4.60609 4.61675 4.62738 4.64810 4.65235 4.67749 4.70310 4.70892 4.76379 4.78658 4.79739 4.83546 4.85449 4.90277 4.91319 4.92712 4.97860 4.98403 5.02919 5.03303 5.04862 5.07327 5.08041 5.09983 5.12291 5.13225 5.14735 5.17269 5.17957 5.19761 5.21740 5.22503 5.22946 5.26452 5.26510 5.26893 5.27403 5.29891 5.34000 5.35439 5.38223 5.40224 5.42870 5.43124 5.44314 5.47575 5.49636 5.50783 5.51975 5.53120 5.55734 5.58692 5.59343 5.60545 5.65958 5.67132 5.67648 5.68548 5.70373 5.71724 5.76135 5.76318 5.79323 5.83653 5.85088 5.85535 5.88962 5.90219 5.92380 5.94013 5.94375 5.94490 5.98274 6.00023 6.01845 6.03164 6.12601 6.27751 6.33532 6.35911 6.38639 6.41345 6.54549 6.55213 6.60996 6.86304 6.87246 6.92807 6.96426 7.05788 7.09002 7.10057 7.12000 7.12554 7.14500 7.17234 7.18536 7.20709 7.24081 7.26746 7.27051 7.27649 7.28679 7.29385 7.31606 7.33691 7.34380 7.35191 7.37430 7.38430 7.39380 7.40100 7.41604 7.43222 7.43929 7.45267 7.45502 7.47405 7.50909 7.53835 7.56384 7.58288 7.59242 7.62979 7.64863 7.66859 7.69022 7.76233 7.85034 7.85461 7.88345 7.90045 7.92191 7.93490 7.94034 7.94671 7.95129 7.95368 7.95952 7.96850 7.97510 8.10705 8.11386 8.15166 8.16691 8.25575 8.28081 8.28893 8.30763 8.37302 8.40109 8.47266 8.53915 8.56981 8.59712 8.71416 9.35903 10.06286 10.39769 10.45280 10.56335 10.63873 10.69597 10.72685 11.02992 11.17548 11.31589 11.70769 14.36820 14.39760 14.39930 14.40805 14.41953 14.46169 14.48156 14.48682 14.49637 14.52639 14.54064 14.67785 14.74733 14.87369 14.99325 15.02165 15.04457 15.07589 15.10947 15.22646 17.65090 17.97307 18.03090 23.94854 24.29948 24.30199 24.58414 24.90056 24.94155 25.07442 25.11004 25.23241 25.34810 25.36652 25.59111 25.76839 26.15066 27.15220 28.39292 36.30694 36.38547 50.18177 50.26235 50.26871 50.49097 189.73673 216.07794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.434293 -0.662828 -0.700683 -0.678824 -0.475938 -0.778113 -0.666767 -0.956691 1.161681 -0.046066 -0.671112 0.727401 -0.264982 -0.599083 0.482648 1.434156 1.245964 -0.788898 0.878629 -0.097296 -0.098444 0.158519 0.161631 0.166990 0.160909 0.190346 0.176515 0.158041 0.158411 0.175338 0.175311 0.307526 -0.00000 -0.9476 4.0292 1.4194 4.3758 -125.4823 -138.5761 -122.0900 19.6505 9.7827 4.2423 3.2338 -9.8600 6.6261 19.6505 9.7827 4.2423 -73.7386 54.9982 -23.8533 -25.9008 -5.9644 27.6925 14.8571 2.0658 -1.2202 0.2075 -5888.4686 -1882.2917 -1077.4352 366.5621 51.1547 134.0485 -29.8197 2.4222 87.3379 -1326.1794 -1236.6450 -513.7712 25.2664 36.8358 34.7752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2022-06-27T00:00:00.000 0 Single Point pyrithiobac_NaCONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1771.2375098 RMSD=5.236e-09 Dipole=1.1939251,-1.1081275,0.5571087 Quadrupole=-14.2321918,14.0235313,0.2086605,9.2567639,-5.1572175,-2.5042147 PG=C01 [X(C13H11Cl1N2O4S1)] 0 -2.4996786984 -2.2655774197 -2.6019876664 0 -0.8617750727 1.0620930104 1.4618397584 0 3.3219146183 -1.1198159031 -0.2062400189 0 3.5406676396 3.2787635643 1.3733192669 0 -0.5303113938 0.592173424 -2.0228884873 0 -2.6854720521 1.1192675431 -1.6366422841 0 1.415255964 -0.0893313361 0.589231514 0 1.5171960259 2.156512233 1.3788184784 0 -1.37375564 -0.5569752411 0.8729075383 0 -1.7162774517 -0.7352368189 -0.4744243694 0 -1.4354767155 -1.6283962474 1.7619988683 0 -2.0882351667 -2.0071463318 -0.9073331345 0 -1.8220659896 -2.8867749329 1.3080123043 0 -2.1454657223 -3.0853054691 -0.0304833395 0 0.8936019949 1.0166021624 1.0933574103 0 2.7261267712 -0.0422608763 0.3225104186 0 2.8291092394 2.1731460152 1.115197892 0 3.5058690735 1.0829344176 0.5706636625 0 -1.7155524112 0.4274876601 -1.4287765616 0 2.5047025137 -2.2774024895 -0.4950053596 0 2.858576027 4.4236237242 1.930978222 0 -1.1715241466 -1.4795635235 2.8015918085 0 -1.8674344078 -3.7208532137 1.9982830955 0 -2.4408118016 -4.0621998269 -0.3916588582 0 4.5638348036 1.1127609409 0.3536717028 0 1.722892007 -2.0270410845 -1.2140705399 0 2.0551135228 -2.6704196504 0.4183376012 0 3.1926195879 -3.0053099595 -0.921548656 0 3.6327228015 5.1797112507 2.0499579025 0 2.4189479307 4.17751039 2.8990962874 0 2.0834356069 4.780249134 1.2503635733 0 -0.575763416 1.3517618921 -2.6312028996