Gaussian 16 GINC-GASCONES APULGAR Optimization flumetsulam CONF11 water EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 83 83 546 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H9F2N5O2S)] C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 316.2225063999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8327,-1.8492,-.6367;-.4619,1.7147,-.849;-4.099,-.9552,.3614;-1.3753,-2.3466,.6093;-.5899,-2.7189,-1.7667;2.0636,.0356,.7789;-1.8436,-.6565,-1.1765;.8815,-.5507,.9497;1.612,-.8333,-1.1828;3.6684,.3458,-.9327;.6897,-1.0311,-.2534;2.5028,-.1361,-.5048;-2.2534,.3374,-.2627;2.7865,.7287,1.6912;4.393,1.0187,-.0711;3.9689,1.235,1.2711;-1.5565,1.5307,-.1052;-3.3969,.1658,.5084;-1.9573,2.5144,.7717;-3.8274,1.1205,1.4062;5.6992,1.5752,-.5145;-3.0984,2.2936,1.5293;-1.6252,-.342,-2.1192;2.3772,.8335,2.6851;4.5857,1.799,1.9547;-1.3887,3.4298,.8607;-4.721,.9519,1.9915;6.5034,1.2231,.1326;5.689,2.664,-.4421;5.9224,1.295,-1.5405;-3.4267,3.0517,2.2266; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880158/Gau-31595.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880158/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flumetsulam CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4471 1.4465 1.654 1.7703 1.3361 1.3308 1.3305 1.3676 1.3548 1.4109 1.0175 1.3096 1.3242 1.3189 1.332 1.3116 1.3908 1.3899 1.3531 1.0799 1.4241 1.4874 1.0798 1.3774 1.3794 1.3874 1.0813 1.3866 1.0815 1.0907 1.0913 1.0867 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 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 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.9289 107.4369 107.1507 106.3295 107.6193 105.2511 110.5198 127.8124 121.6662 118.3006 113.2078 116.3983 100.0083 100.8652 117.2583 119.6284 121.0632 119.2116 109.3933 122.4956 128.109 122.1573 120.7501 117.0847 116.6554 117.8509 125.4937 122.1797 118.7648 119.0554 119.7376 119.8697 120.3927 117.7444 119.6353 122.6189 118.4733 119.356 122.1686 118.2513 120.2612 121.4873 118.6379 120.1431 121.2171 110.4804 110.2013 111.4313 106.8304 108.9937 108.7751 121.2337 119.3673 119.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 47.6017 -171.1109 179.6428 -39.0697 -66.3527 74.9348 -24.51 159.0945 -157.2546 26.3499 89.6441 -86.7515 -0.2863 179.2585 0.0824 -179.4215 -179.4951 1.001 -179.9255 -0.0126 -0.4263 179.4866 91.7779 -89.2704 -48.3018 130.6499 -176.0244 0.4382 176.0151 -0.3952 0.1628 179.6311 -0.7742 179.8205 0.0505 -179.8328 -0.4102 179.1641 -179.3983 0.176 -0.2468 -179.7104 178.7564 -0.7072 -0.2706 179.8104 179.824 -0.095 0.4781 -179.6033 -179.6389 0.2796 -124.3328 117.8427 -3.0115 55.7802 -62.0443 177.1015 179.9598 -0.1784 0.3933 -179.7449 -178.8151 0.688 0.6439 -179.853 -0.4649 179.7182 179.6751 -0.1418 -0.0369 179.78 -179.5344 0.2825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 568 A 546 A 878 568 2048.2741720748 31 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= 546 RedAO= T EigKep= 1.11D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 Berny optimization. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00659 0.00780 0.00916 0.01616 0.01637 0.01782 0.02000 0.02061 0.02218 0.02260 0.02267 0.02292 0.02297 0.02298 0.02311 0.02320 0.02334 0.02344 0.02394 0.02540 0.02607 0.02679 0.03411 0.04559 0.07305 0.07590 0.10229 0.11117 0.13463 0.15092 0.15523 0.15910 0.16000 0.16000 0.16001 0.16009 0.16040 0.16130 0.19328 0.21218 0.22134 0.22519 0.22993 0.23548 0.24371 0.24706 0.24910 0.24992 0.24998 0.25023 0.25133 0.25319 0.28233 0.29241 0.32030 0.34116 0.34663 0.34745 0.35195 0.35633 0.35826 0.35861 0.35920 0.36018 0.36041 0.38662 0.43419 0.43981 0.44390 0.44559 0.44812 0.45496 0.47821 0.48381 0.48678 0.50051 0.51121 0.52162 0.55535 0.57119 0.58436 0.59362 0.60306 0.62936 0.64433 0.91150 0.97210 -9.04105359e-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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75720 2.75916 3.18847 3.39043 2.56009 2.55164 2.55707 2.61690 2.57654 2.68951 1.92636 2.50038 2.52608 2.52514 2.53036 2.50762 2.63965 2.63700 2.57095 2.04244 2.69958 2.82388 2.04295 2.61001 2.61454 2.63498 2.04496 2.63371 2.04525 2.06726 2.06852 2.05795 2.04604 2.11493 1.87218 1.87642 1.84746 1.89040 1.84569 1.92790 2.23225 2.12303 2.05993 1.92003 1.99297 1.74606 1.76915 2.04123 2.08022 2.12120 2.07897 1.90269 2.13854 2.24196 2.13190 2.11696 2.03428 2.03309 2.04888 2.20122 2.13425 2.07193 2.07700 2.09624 2.09100 2.09595 2.04720 2.08764 2.14833 2.06620 2.07910 2.13783 2.06234 2.08974 2.13108 2.07153 2.08459 2.12703 1.92031 1.91616 1.94117 1.86735 1.91062 1.90672 2.11196 2.08542 2.08580 0.89664 -3.05725 -3.10577 -0.77649 -1.10215 1.22714 -0.37863 2.84390 -2.69203 0.53050 1.61724 -1.44341 0.00222 3.14008 -0.00358 3.13957 3.14148 0.00144 -3.13606 0.00346 0.00141 3.14094 1.63356 -1.51858 -0.66344 2.46762 -3.06285 -0.00022 3.05885 -0.00186 0.00308 -3.14018 -0.00380 3.13967 0.00340 -3.13607 -0.00631 3.12847 -3.13784 -0.00306 -0.01033 -3.14080 3.12129 -0.00918 -0.00177 3.13931 -3.14109 -0.00001 -0.00065 3.14146 3.13881 -0.00227 -2.16650 2.06600 -0.04639 0.97715 -1.07353 3.09726 -3.13546 -0.00156 0.01310 -3.13620 -3.11968 0.01244 0.01072 -3.14035 -0.01140 3.13441 3.13808 0.00072 -0.00004 3.13733 -3.13191 0.00545 0.00005 0.00004 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00021 0.00011 -0.00005 -0.00010 -0.00007 0.00009 0.00015 0.00007 -0.00000 0.00011 0.00012 0.00001 0.00015 -0.00004 0.00002 -0.00001 -0.00005 -0.00000 0.00012 -0.00000 0.00000 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00007 -0.00010 0.00003 -0.00005 0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00012 -0.00007 -0.00009 0.00010 0.00005 -0.00005 -0.00009 0.00022 -0.00014 -0.00000 0.00001 -0.00001 -0.00011 -0.00001 0.00012 -0.00001 -0.00004 0.00005 0.00005 0.00004 -0.00010 0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00006 0.00000 0.00010 -0.00011 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00007 -0.00001 -0.00000 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00003 -0.00037 -0.00049 -0.00038 -0.00050 -0.00035 -0.00047 0.00014 0.00024 -0.00000 0.00010 0.00003 0.00014 -0.00003 0.00004 0.00002 -0.00000 -0.00004 -0.00006 -0.00004 -0.00006 0.00003 0.00001 0.00023 0.00016 0.00034 0.00027 0.00012 0.00003 -0.00012 -0.00002 -0.00000 0.00002 0.00005 0.00002 -0.00002 -0.00000 -0.00014 -0.00021 -0.00007 -0.00014 0.00018 0.00028 0.00011 0.00021 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00019 0.00021 0.00017 0.00021 0.00022 0.00018 -0.00003 -0.00002 0.00004 0.00004 -0.00008 -0.00001 -0.00018 -0.00011 -0.00000 0.00006 -0.00001 0.00006 0.00007 0.00000 0.00000 -0.00007 0.00009 0.00011 -0.00023 -0.00009 0.00007 0.00010 0.00008 -0.00004 -0.00005 -0.00008 -0.00000 -0.00003 -0.00001 -0.00000 -0.00009 -0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00008 0.00003 -0.00000 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00009 -0.00006 0.00006 -0.00005 0.00002 0.00006 -0.00006 0.00000 -0.00020 0.00003 0.00008 -0.00009 -0.00000 -0.00003 0.00004 -0.00010 0.00006 -0.00003 0.00003 -0.00000 0.00008 0.00001 -0.00010 -0.00003 -0.00005 0.00008 0.00000 -0.00002 0.00002 0.00002 0.00006 -0.00009 -0.00002 -0.00004 0.00006 0.00000 -0.00009 0.00008 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00005 0.00004 -0.00001 0.00002 -0.00003 0.00003 -0.00009 0.00016 0.00004 0.00011 -0.00001 -0.00019 -0.00007 0.00024 0.00009 0.00012 -0.00002 -0.00011 -0.00006 0.00003 0.00008 -0.00015 -0.00004 -0.00006 0.00004 -0.00002 0.00009 0.00017 0.00005 -0.00016 -0.00001 0.00003 -0.00014 -0.00004 -0.00001 0.00017 0.00021 0.00007 0.00011 -0.00022 -0.00026 -0.00012 -0.00016 -0.00004 0.00008 -0.00010 0.00002 0.00005 -0.00007 0.00002 -0.00010 0.00029 0.00030 0.00028 0.00032 0.00033 0.00031 0.00000 -0.00002 -0.00004 -0.00006 0.00010 0.00003 0.00014 0.00007 0.00002 -0.00003 0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00006 0.00005 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00005 0.00010 -0.00001 -0.00000 0.00008 0.00011 0.00001 0.00005 -0.00004 -0.00001 -0.00003 -0.00006 -0.00000 0.00005 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00009 -0.00004 -0.00002 0.00002 0.00005 -0.00007 -0.00005 0.00012 -0.00007 -0.00003 0.00004 -0.00001 -0.00003 -0.00000 0.00003 -0.00004 -0.00009 0.00013 0.00005 0.00002 -0.00007 0.00004 0.00005 -0.00008 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00002 0.00001 -0.00003 -0.00037 -0.00054 -0.00033 -0.00050 -0.00033 -0.00050 0.00017 0.00015 0.00016 0.00014 0.00014 0.00013 -0.00022 -0.00003 0.00026 0.00009 0.00009 -0.00008 -0.00015 -0.00012 0.00006 0.00008 0.00008 0.00012 0.00027 0.00031 0.00010 0.00012 0.00005 0.00003 -0.00017 0.00002 0.00008 -0.00012 -0.00006 -0.00001 0.00003 0.00000 -0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00005 -0.00004 0.00004 -0.00006 0.00002 0.00004 -0.00004 -0.00000 -0.00008 0.00048 0.00051 0.00045 0.00052 0.00055 0.00050 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00001 2.75725 2.75918 3.18845 3.39044 2.56011 2.55164 2.55708 2.61695 2.57664 2.68950 1.92636 2.50047 2.52619 2.52514 2.53042 2.50758 2.63963 2.63697 2.57089 2.04244 2.69963 2.82390 2.04296 2.61000 2.61454 2.63497 2.04496 2.63369 2.04525 2.06726 2.06851 2.05794 2.04605 2.11496 1.87217 1.87639 1.84748 1.89040 1.84569 1.92794 2.23223 2.12301 2.05984 1.91998 1.99295 1.74607 1.76920 2.04116 2.08017 2.12132 2.07890 1.90266 2.13858 2.24195 2.13187 2.11696 2.03431 2.03305 2.04879 2.20135 2.13430 2.07195 2.07693 2.09627 2.09105 2.09586 2.04718 2.08766 2.14832 2.06621 2.07912 2.13781 2.06232 2.08974 2.13110 2.07153 2.08459 2.12703 1.92025 1.91615 1.94117 1.86736 1.91063 1.90677 2.11198 2.08543 2.08577 0.89628 -3.05779 -3.10611 -0.77699 -1.10248 1.22664 -0.37847 2.84405 -2.69187 0.53064 1.61739 -1.44328 0.00201 3.14005 -0.00332 3.13966 3.14157 0.00136 -3.13621 0.00334 0.00147 3.14102 1.63364 -1.51846 -0.66316 2.46793 -3.06276 -0.00010 3.05889 -0.00183 0.00292 -3.14017 -0.00372 3.13954 0.00334 -3.13608 -0.00628 3.12847 -3.13784 -0.00308 -0.01037 -3.14079 3.12128 -0.00914 -0.00181 3.13935 -3.14115 0.00001 -0.00061 3.14142 3.13880 -0.00235 -2.16602 2.06651 -0.04594 0.97768 -1.07298 3.09775 -3.13548 -0.00161 0.01310 -3.13621 -3.11966 0.01246 0.01068 -3.14039 -0.01139 3.13444 3.13811 0.00076 -0.00003 3.13732 -3.13191 0.00544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001085 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.319831e-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 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.459 1.4601 1.6873 1.7941 1.3547 1.3503 1.3531 1.3848 1.3634 1.4232 1.0194 1.3231 1.3367 1.3362 1.339 1.327 1.3968 1.3954 1.3605 1.0808 1.4286 1.4943 1.0811 1.3812 1.3836 1.3944 1.0821 1.3937 1.0823 1.0939 1.0946 1.089 1.0827 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 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 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.1765 107.2682 107.5108 105.8519 108.3121 105.7502 110.4606 127.8986 121.6405 118.0253 110.0094 114.189 100.0419 101.3646 116.9538 119.1879 121.5358 119.1164 109.0162 122.5291 128.4546 122.1489 121.2928 116.5558 116.4873 117.392 126.1205 122.2833 118.713 119.0036 120.1055 119.8056 120.0889 117.2958 119.6131 123.09 118.3846 119.1237 122.4887 118.1632 119.7332 122.1021 118.6897 119.4383 121.8697 110.0258 109.7878 111.2207 106.9912 109.4703 109.2469 121.0064 119.4857 119.5074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 51.374 -175.1676 -177.9478 -44.4894 -63.1486 70.3098 -21.6941 162.9432 -154.2419 30.3955 92.6613 -82.7014 0.1274 179.9131 -0.205 179.8842 179.9936 0.0828 -179.6833 0.1982 0.0809 179.9623 93.5958 -87.008 -38.012 141.3842 -175.4885 -0.0125 175.2591 -0.1068 0.1767 -179.9193 -0.218 179.8896 0.1948 -179.6834 -0.3617 179.2481 -179.7848 -0.1751 -0.5917 -179.9546 178.8368 -0.5262 -0.1013 179.8692 -179.971 -0.0005 -0.0374 179.9921 179.8404 -0.13 -124.1311 118.3732 -2.658 55.9867 -61.509 177.4597 -179.6484 -0.0896 0.7505 -179.6907 -178.7445 0.7126 0.6139 -179.929 -0.6533 179.5887 179.799 0.041 -0.0021 179.7558 -179.4454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0328888886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8327,-1.8492,-.6367;-.4619,1.7147,-.849;-4.099,-.9551,.3615;-1.3753,-2.3466,.6093;-.5899,-2.7189,-1.7667;2.0636,.0356,.7789;-1.8436,-.6565,-1.1765;.8815,-.5507,.9498;1.612,-.8333,-1.1828;3.6684,.3458,-.9327;.6897,-1.0311,-.2534;2.5028,-.1361,-.5048;-2.2533,.3374,-.2627;2.7865,.7287,1.6912;4.393,1.0187,-.0711;3.9689,1.235,1.2711;-1.5565,1.5307,-.1052;-3.3969,.1658,.5084;-1.9573,2.5144,.7717;-3.8274,1.1205,1.4062;5.6992,1.5752,-.5145;-3.0984,2.2936,1.5293;-1.6252,-.342,-2.1192;2.3772,.8335,2.6851;4.5857,1.799,1.9547;-1.3887,3.4298,.8607;-4.721,.9519,1.9915;6.5034,1.2231,.1326;5.689,2.664,-.4421;5.9224,1.295,-1.5405;-3.4267,3.0517,2.2266; 0.000000 3.589388 0.000000 3.530444 4.671319 0.000000 1.447143 4.410782 3.068511 0.000000 1.446452 4.529337 4.466859 2.529925 0.000000 3.734247 3.442106 6.255619 4.186832 4.594378 0.000000 1.653996 2.763845 2.746090 2.502883 2.484601 4.423643 0.000000 2.672296 3.189457 5.031359 2.904189 3.774263 1.330511 3.458050 0.000000 2.703098 3.302246 5.917307 3.798112 2.957158 2.192570 3.460103 2.271869 0.000000 5.016533 4.352093 7.981197 5.921661 5.312386 2.366746 5.607706 3.480581 2.383645 0.000000 1.770279 3.036523 4.828570 2.595960 2.603125 2.022604 2.722137 1.309592 1.324247 3.351135 0.000000 3.751983 3.511901 6.708502 4.600759 4.222337 1.367554 4.428649 2.217223 1.318855 1.331958 2.037506 0.000000 2.634235 2.334500 2.338054 2.955516 3.790722 4.451076 1.410927 3.476505 4.142215 5.959558 3.245678 4.785756 0.000000 5.016297 4.240015 7.212027 5.286676 5.936621 1.354759 5.619648 2.411597 3.475578 2.794564 3.357817 2.377143 5.419525 0.000000 5.987672 4.965867 8.729039 6.712778 6.455542 2.667425 6.551568 3.979415 3.521331 1.311554 4.236636 2.257097 6.683903 2.402227 0.000000 6.017227 4.935349 8.409204 6.467346 6.756054 2.304582 6.584347 3.581084 3.981788 2.395356 4.267582 2.680124 6.471078 1.353122 1.424105 0.000000 3.497133 1.336124 3.586275 3.946730 4.664085 4.015215 2.452364 3.374747 4.097440 5.421105 3.410295 4.406289 1.390842 4.767792 5.971542 5.701891 0.000000 3.456380 3.585495 1.330799 3.226313 4.623471 5.468730 2.434722 4.360366 5.380286 7.213044 4.325879 5.993644 1.389896 6.320629 7.857823 7.481976 2.372043 0.000000 4.721116 2.345719 4.097879 4.898401 5.974946 4.723593 3.723291 4.181568 5.269441 6.265508 4.541795 5.342912 2.428357 5.151525 6.578262 6.083304 1.377373 2.767228 0.000000 4.686226 4.094545 2.339587 4.320748 5.940471 6.022822 3.709911 5.017487 6.333034 7.890369 5.271419 6.730665 2.424069 6.631639 8.352680 7.798330 2.758518 1.379411 2.417149 0.000000 7.376045 6.171751 10.157404 8.166475 7.717476 4.154607 7.893775 5.465655 4.790852 2.410412 5.652906 3.625652 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6.348409 0.000000 5.477040 5.200875 2.583587 4.910946 6.730507 6.854389 4.591186 5.826102 7.228607 8.777150 6.136246 7.619197 3.405157 7.405193 9.199358 8.587721 3.846409 2.134834 3.416259 1.082299 10.571348 2.169470 5.353177 7.035152 9.203627 4.328507 0.000000 8.063943 7.106133 10.797537 8.755577 8.442382 4.661625 8.728496 5.995667 5.504488 3.167878 6.294053 4.290181 8.812826 4.074690 2.132917 2.782540 8.059954 9.907068 8.498243 10.293682 1.093945 9.631188 8.555042 4.886476 2.704431 8.124065 11.236668 0.000000 8.001292 6.261163 10.403485 8.791985 8.497736 4.656111 8.327004 5.984179 5.464106 3.133148 6.264733 4.261453 8.244863 4.096052 2.130422 2.816953 7.281923 9.367547 7.580904 9.634071 1.094612 8.800228 8.067436 4.918590 2.770148 7.041660 10.615443 1.759186 0.000000 7.581189 6.383259 10.418357 8.528014 7.780187 4.699267 8.066670 5.963793 4.860406 2.530894 5.918120 3.866285 8.290857 4.558501 2.144078 3.433403 7.530529 9.527299 8.125974 10.035601 1.089020 9.386011 7.701485 5.557944 3.780131 7.760363 11.052301 1.782375 1.780458 0.000000 6.284873 4.504162 4.497353 6.089588 7.623144 6.375728 5.308475 5.775446 7.125134 8.058036 6.291040 7.154217 3.885274 6.609047 8.231148 7.565126 3.364255 3.370818 2.145397 2.145026 9.429980 1.082720 5.801713 6.253325 8.012473 2.502511 2.498531 10.139963 9.237574 9.990374 0.000000 C12H9F2N5O2S 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1551,-1.9461,.0688;-.3286,1.1443,-1.6849;-4.2442,-.269,.5124;-1.8119,-1.8611,1.3689;-1.0039,-3.2249,-.6194;1.9499,.0405,.9213;-2.0114,-.9508,-.9909;.6877,-.345,1.2201;1.4317,-1.4151,-.6668;3.6152,-.3993,-.7334;.4679,-1.1995,.2341;2.3958,-.605,-.2198;-2.2663,.3907,-.5897;2.7343,.9317,1.5917;4.3965,.4662,-.1;3.975,1.1533,1.0795;-1.4211,1.4453,-.9424;-3.3892,.7188,.171;-1.6577,2.756,-.5767;-3.6615,2.0141,.5736;5.7631,.731,-.6434;-2.787,3.0306,.1938;-1.6354,-1.0404,-1.9342;2.317,1.396,2.474;4.641,1.8513,1.5673;-.9687,3.5318,-.8841;-4.5467,2.2128,1.1638;6.5161,.539,.1265;5.8529,1.7855,-.9228;5.968,.1101,-1.5144;-2.9894,4.0498,.4982; 0.4835637 0.1874508 0.1556852 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 2.67705242e+00 5.46961181e+00 4.50138544e-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 16 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004534570 0.005258963 -0.000251153 0.011160235 0.001662276 -0.007965892 -0.007744768 -0.012503203 -0.001458929 -0.006838959 -0.006640102 0.011957171 0.000720228 -0.011637511 -0.012214919 0.006135848 0.005531208 0.006862839 -0.006423634 0.000000420 -0.006583255 -0.012822191 -0.002206283 0.013928720 -0.001801218 -0.004906043 -0.014564267 0.000509750 -0.003331237 -0.012028459 -0.004059855 -0.006459832 -0.003639521 0.007176093 0.002246198 -0.004007705 -0.002365985 0.002737825 -0.000863454 0.001008871 0.003401992 0.009057151 0.006912742 0.005455621 0.005256987 0.003907977 0.002661486 0.001890786 -0.006327880 0.000927696 0.005353225 0.003553531 0.008223311 0.002773659 0.002220227 0.004569447 0.000541129 -0.004208362 -0.000456407 0.003048350 0.003675539 0.001398928 -0.001727132 -0.001142559 0.003571148 0.003340297 0.002086452 0.000124935 -0.000159366 -0.001155827 -0.000598216 0.000335076 0.000709760 0.000399942 0.000428548 0.001155294 0.000172405 -0.000700984 -0.000696323 -0.001299809 -0.000239180 0.001214443 -0.000831467 0.001832704 -0.000468732 0.002275449 0.000622758 -0.000189451 -0.000716367 -0.001704837 -0.000435814 0.000967229 0.000879652 0.014564267 0.005288562 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1485.06533910589 -1485.06534096717 -0.000001861277 -1485.06534088550 0.000000081669 -1485.06534102302 -0.000000137520 -1485.06534102448 -0.000000001457 -1485.06534102509 -0.000000000606 -1485.06534102511 -0.000000000029 -1485.06534102501 0.000000000100 -1485.06534102518 -0.000000000168 -1485.06534103 9 1.480547872965e+03 -7.552898315296e+03 2.556343866827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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) PT21265.200S 2022-06-14T17:37:41.000 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.141413 -0.060600 -0.157570 -0.254858 -0.239462 0.044815 -0.657992 0.184016 -0.048014 -0.169449 -1.061402 -0.067302 1.083075 -0.018970 0.218129 -0.122046 -0.695673 -0.621430 0.137131 0.184420 -0.462976 -0.288693 0.411487 0.210051 0.197215 0.179680 0.179264 0.195772 0.199760 0.172998 0.187211 -0.00000 -89.10171 -24.71381 -24.70990 -19.15394 -19.15293 -14.44900 -14.38051 -14.37941 -14.34258 -14.34100 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24743 -10.20447 -10.20059 -10.19403 -10.19334 -10.17049 -8.16305 -6.12564 -6.12553 -6.12429 -1.25285 -1.24979 -1.15979 -1.13265 -1.04861 -0.98676 -0.97194 -0.96375 -0.88339 -0.87833 -0.82202 -0.78046 -0.77494 -0.75589 -0.71931 -0.69093 -0.66114 -0.65408 -0.65217 -0.62723 -0.58811 -0.58493 -0.56420 -0.55604 -0.54980 -0.54270 -0.52570 -0.52006 -0.51084 -0.49630 -0.49139 -0.49083 -0.48543 -0.47689 -0.45879 -0.45825 -0.43950 -0.41402 -0.41121 -0.40756 -0.39579 -0.39345 -0.39079 -0.38925 -0.38423 -0.38061 -0.37837 -0.36356 -0.35236 -0.34904 -0.33580 -0.32807 -0.30264 -0.28999 -0.28123 -0.27068 -0.26841 -0.07756 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00887 0.01531 0.02519 0.02864 0.02907 0.03267 0.04221 0.04458 0.04828 0.05176 0.05327 0.05958 0.06128 0.06574 0.06833 0.06973 0.07283 0.07699 0.08277 0.08657 0.08871 0.09351 0.09600 0.09725 0.10197 0.10616 0.10878 0.11167 0.11725 0.12191 0.12798 0.12951 0.13637 0.14217 0.14422 0.14608 0.14805 0.15042 0.15598 0.15621 0.15753 0.16066 0.16558 0.17404 0.17655 0.17990 0.18334 0.18694 0.19287 0.19651 0.20015 0.20084 0.20376 0.20537 0.20815 0.21075 0.21227 0.21372 0.21484 0.22063 0.22464 0.22762 0.22872 0.23550 0.23721 0.23878 0.24130 0.24269 0.24825 0.24942 0.25779 0.26029 0.26179 0.26358 0.26715 0.26831 0.27263 0.27433 0.28138 0.28357 0.28822 0.28955 0.29327 0.29976 0.30402 0.30778 0.31215 0.31423 0.32176 0.32560 0.32776 0.33495 0.33910 0.34579 0.34892 0.35489 0.35800 0.36151 0.36618 0.36908 0.37183 0.38010 0.38802 0.39154 0.39536 0.39951 0.40243 0.41157 0.41643 0.42207 0.42979 0.43542 0.44331 0.44594 0.45872 0.46271 0.46672 0.47176 0.47991 0.48480 0.49230 0.49957 0.51271 0.52402 0.52467 0.52997 0.54012 0.54490 0.55568 0.55826 0.57282 0.57731 0.58050 0.58608 0.59146 0.60264 0.60803 0.61374 0.63025 0.63537 0.64242 0.65628 0.66756 0.66863 0.67234 0.67731 0.68179 0.69425 0.69958 0.70379 0.71166 0.71800 0.72032 0.72479 0.74187 0.75452 0.76114 0.77224 0.77809 0.78963 0.79961 0.80632 0.81229 0.81698 0.82314 0.82655 0.83253 0.84339 0.84873 0.85769 0.86121 0.87565 0.87876 0.89195 0.90340 0.91539 0.91753 0.92245 0.92939 0.93353 0.94299 0.95274 0.95487 0.96629 0.96944 0.97299 0.98364 0.98859 1.00092 1.00726 1.00837 1.01704 1.01930 1.02588 1.03449 1.04385 1.05178 1.05631 1.06721 1.07754 1.08516 1.09630 1.10109 1.10643 1.14270 1.15070 1.15409 1.15788 1.17017 1.18327 1.18883 1.19976 1.21084 1.21914 1.22423 1.23680 1.25638 1.26377 1.28312 1.28869 1.30022 1.33791 1.35316 1.37101 1.37182 1.38737 1.41781 1.42691 1.44019 1.45064 1.45589 1.45877 1.47077 1.47599 1.48494 1.49899 1.51915 1.52688 1.53331 1.53896 1.54384 1.54581 1.55728 1.56054 1.57227 1.59202 1.59501 1.60423 1.60682 1.61742 1.63042 1.64796 1.66362 1.67527 1.68115 1.69139 1.70744 1.71286 1.72855 1.73543 1.75150 1.76015 1.77995 1.78545 1.79104 1.80891 1.81850 1.83559 1.84750 1.85088 1.87193 1.88161 1.89479 1.89910 1.90446 1.91661 1.92454 1.95987 1.96658 1.96845 1.98582 1.98944 1.99494 1.99976 2.00751 2.01418 2.03409 2.04745 2.09329 2.10552 2.10806 2.12432 2.13297 2.14586 2.16949 2.17820 2.19586 2.20328 2.20845 2.26922 2.27610 2.28608 2.29914 2.32377 2.32711 2.34375 2.37052 2.38580 2.43877 2.44919 2.46573 2.47275 2.48077 2.50257 2.51135 2.51956 2.54826 2.55917 2.56778 2.60986 2.63704 2.64456 2.64930 2.66462 2.67625 2.68262 2.68590 2.69066 2.70224 2.70613 2.72632 2.73756 2.74003 2.75192 2.76183 2.77177 2.78067 2.78795 2.78962 2.79542 2.80984 2.81236 2.82634 2.83462 2.85146 2.85816 2.86987 2.88319 2.88565 2.88644 2.91203 2.92334 2.93384 2.93730 2.96900 2.97900 2.97993 2.99001 3.00421 3.03395 3.07978 3.09636 3.10278 3.11602 3.12329 3.14458 3.15541 3.19777 3.21253 3.30520 3.32902 3.33673 3.35204 3.43538 3.48608 3.49285 3.52698 3.54626 3.55145 3.58830 3.61521 3.62996 3.64862 3.73768 3.77412 3.77995 3.78360 3.78808 3.80064 3.82094 3.86903 3.88020 3.90860 3.93564 3.95532 3.96301 3.96756 3.98232 3.98914 4.01009 4.05297 4.08109 4.10403 4.11643 4.12764 4.17100 4.31085 4.31539 4.42912 4.43578 4.66734 4.68542 4.78206 4.82157 4.87153 4.92189 5.03071 5.06252 5.07093 5.08593 5.12342 5.20428 5.29336 5.31906 5.40435 6.33488 6.39345 6.46090 6.48690 6.72043 6.79926 8.19940 17.36025 17.42832 17.55444 23.51200 23.74295 23.84094 23.87254 23.89008 23.89410 23.94603 23.98097 24.02587 24.07309 24.14075 24.17197 35.45791 35.53235 35.55604 35.66264 35.71511 49.85850 49.90773 66.79996 66.81012 189.31470 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030586 -0.081461 -0.165717 -0.246849 -0.227967 0.109248 -0.572509 0.163406 -0.028324 -0.155131 -1.084241 -0.079306 1.024842 -0.019569 0.220051 -0.097972 -0.609825 -0.699974 0.201661 0.173484 -0.473230 -0.309158 0.386468 0.212464 0.199814 0.182692 0.182377 0.197454 0.201470 0.174638 0.190578 -0.00000 3.05548558e+00 5.53508352e+00 7.29977576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7663 14.0688 1.8554 16.1768 -99.8355 -136.0786 -132.6110 -2.3034 18.2568 4.3356 23.0062 -13.2369 -9.7693 -2.3034 18.2568 4.3356 177.6525 119.3396 -3.7727 -7.1382 120.2318 39.2709 1.2740 15.8901 20.2747 -13.6278 -5224.3815 -2126.9924 -691.3737 167.9307 64.4533 -102.4236 -38.6079 61.9733 35.9015 -1279.2805 -1129.2223 -481.1725 82.2427 0.2484 44.1136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1485.065341 4.818E-9 1.885E-5 19.1547704,-13.0672694,-6.087501,-2.9095711,10.6972956,2.8967457 C01 [X(C12H9F2N5O2S1)] 2.5078406 5.1522526 2.7696638 -0.000010039 0.000078076 -0.000018250 0.000010104 0.000001478 -0.000007252 -0.000008765 -0.000004342 -0.000006246 -0.000018875 -0.000012513 0.000043543 0.000001235 -0.000021333 -0.000033141 -0.000025934 0.000006722 -0.000027090 0.000017832 -0.000018733 -0.000001601 0.000013727 -0.000010579 0.000032918 0.000030305 0.000022238 -0.000016181 0.000024711 0.000012600 0.000000691 -0.000053164 -0.000024521 -0.000023299 0.000016069 -0.000014390 0.000007289 -0.000004318 -0.000011007 0.000004142 0.000056479 0.000038072 0.000027542 -0.000021531 -0.000027578 -0.000011207 -0.000041838 -0.000009562 0.000012377 -0.000023843 -0.000000222 0.000013261 0.000024572 0.000011297 -0.000000013 0.000001961 -0.000001955 -0.000000104 0.000001319 0.000006072 -0.000001374 0.000011100 0.000016245 -0.000004578 0.000002351 -0.000011531 -0.000006967 0.000007911 0.000007080 0.000003051 -0.000011111 -0.000011494 -0.000003936 0.000007588 -0.000003020 -0.000004390 0.000000286 -0.000002233 0.000003611 0.000000351 -0.000000860 -0.000001924 -0.000004586 -0.000006820 0.000000805 0.000000986 -0.000006440 0.000010551 -0.000002775 0.000001890 0.000006188 -0.000002107 -0.000002636 0.000001583 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8728,-1.9158,-.6574;-.5218,1.6928,-1.0624;-4.0738,-.9589,.5216;-1.4258,-2.4314,.5905;-.6454,-2.7925,-1.8026;2.0663,-.0388,.8099;-1.9129,-.7047,-1.2035;.8803,-.6695,.9731;1.5748,-.8109,-1.2078;3.6269,.4221,-.9385;.671,-1.091,-.2636;2.4821,-.1233,-.5083;-2.2732,.3281,-.293;2.8053,.6122,1.7528;4.3625,1.0638,-.0396;3.9697,1.1743,1.3294;-1.5751,1.536,-.225;-3.358,.1849,.573;-1.9169,2.5569,.6402;-3.7306,1.1728,1.4671;5.6445,1.6936,-.4786;-3.0017,2.3603,1.4941;-1.6084,-.369,-2.1166;2.4155,.6366,2.7606;4.5966,1.7054,2.032;-1.3407,3.4728,.6439;-4.5802,1.0089,2.1173;6.4742,1.3146,.1252;5.6,2.7755,-.3179;5.8412,1.4949,-1.5312;-3.2842,3.1439,2.1858; Gaussian 16 GINC-GASCONES APULGAR Optimization flumetsulam CONF11 water EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8728,-1.9158,-.6574;-.5218,1.6928,-1.0624;-4.0738,-.9589,.5216;-1.4258,-2.4314,.5905;-.6454,-2.7925,-1.8026;2.0663,-.0388,.8099;-1.9129,-.7047,-1.2035;.8803,-.6695,.9731;1.5748,-.8109,-1.2078;3.6269,.4221,-.9385;.671,-1.091,-.2636;2.4821,-.1233,-.5083;-2.2732,.3281,-.293;2.8053,.6122,1.7528;4.3625,1.0638,-.0396;3.9697,1.1743,1.3294;-1.5751,1.536,-.225;-3.358,.1849,.573;-1.9169,2.5569,.6402;-3.7306,1.1728,1.4671;5.6445,1.6936,-.4786;-3.0017,2.3603,1.4941;-1.6084,-.369,-2.1166;2.4155,.6366,2.7606;4.5966,1.7054,2.032;-1.3407,3.4728,.6439;-4.5802,1.0089,2.1173;6.4742,1.3146,.1252;5.6,2.7755,-.3179;5.8412,1.4949,-1.5312;-3.2842,3.1439,2.1858; Optimization flumetsulam CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimidine/flumetsulam/water/CONF11/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 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.459 1.4601 1.6873 1.7941 1.3547 1.3503 1.3531 1.3848 1.3634 1.4232 1.0194 1.3231 1.3367 1.3362 1.339 1.327 1.3968 1.3954 1.3605 1.0808 1.4286 1.4943 1.0811 1.3812 1.3836 1.3944 1.0821 1.3937 1.0823 1.0939 1.0946 1.089 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 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 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.1765 107.2682 107.5108 105.8519 108.3121 105.7502 110.4606 127.8986 121.6405 118.0253 110.0094 114.189 100.0419 101.3646 116.9538 119.1879 121.5358 119.1164 109.0162 122.5291 128.4546 122.1489 121.2928 116.5558 116.4873 117.392 126.1205 122.2833 118.713 119.0036 120.1055 119.8056 120.0889 117.2958 119.6131 123.09 118.3846 119.1237 122.4887 118.1632 119.7332 122.1021 118.6897 119.4383 121.8697 110.0258 109.7878 111.2207 106.9912 109.4703 109.2469 121.0064 119.4857 119.5074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 51.374 -175.1676 -177.9478 -44.4894 -63.1486 70.3098 -21.6941 162.9432 -154.2419 30.3955 92.6613 -82.7014 0.1274 179.9131 -0.205 179.8842 179.9936 0.0828 -179.6833 0.1982 0.0809 179.9623 93.5958 -87.008 -38.012 141.3842 -175.4885 -0.0125 175.2591 -0.1068 0.1767 -179.9193 -0.218 179.8896 0.1948 -179.6834 -0.3617 179.2481 -179.7848 -0.1751 -0.5917 -179.9546 178.8368 -0.5262 -0.1013 179.8692 -179.971 -0.0005 -0.0374 179.9921 179.8404 -0.13 -124.1311 118.3732 -2.658 55.9867 -61.509 177.4597 -179.6484 -0.0896 0.7505 -179.6907 -178.7445 0.7126 0.6139 -179.929 -0.6533 179.5887 179.799 0.041 -0.0021 179.7558 -179.4454 0.3125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00324 0.00649 0.01067 0.01268 0.01607 0.01664 0.01737 0.01748 0.01756 0.01851 0.02151 0.02220 0.02260 0.02348 0.02535 0.02689 0.02744 0.02940 0.03146 0.03417 0.03746 0.04555 0.05201 0.05321 0.05550 0.10299 0.10375 0.10843 0.10960 0.11136 0.11565 0.11917 0.11985 0.12288 0.14087 0.14126 0.15372 0.16034 0.16853 0.16976 0.18088 0.18359 0.18544 0.19151 0.19351 0.19705 0.20125 0.20781 0.21413 0.21677 0.22802 0.23209 0.25201 0.25942 0.27367 0.29930 0.31367 0.31619 0.33243 0.33736 0.34712 0.34785 0.35111 0.35567 0.35762 0.36291 0.36407 0.36634 0.36780 0.36950 0.38666 0.40794 0.41001 0.43740 0.43831 0.43987 0.44877 0.46772 0.47386 0.47479 0.50646 0.51995 0.52123 0.56791 0.57645 0.58800 Angle between quadratic step and forces= 83.99 degrees. 1 2 3 0.00488552 0.00004052 0.00000000 0.00003935 0.00000008 0.00000008 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75720 2.75916 3.18847 3.39043 2.56009 2.55164 2.55707 2.61690 2.57654 2.68951 1.92636 2.50038 2.52608 2.52514 2.53036 2.50762 2.63965 2.63700 2.57095 2.04244 2.69958 2.82388 2.04295 2.61001 2.61454 2.63498 2.04496 2.63371 2.04525 2.06726 2.06852 2.05795 2.04604 2.11493 1.87218 1.87642 1.84746 1.89040 1.84569 1.92790 2.23225 2.12303 2.05993 1.92003 1.99297 1.74606 1.76915 2.04123 2.08022 2.12120 2.07897 1.90269 2.13854 2.24196 2.13190 2.11696 2.03428 2.03309 2.04888 2.20122 2.13425 2.07193 2.07700 2.09624 2.09100 2.09595 2.04720 2.08764 2.14833 2.06620 2.07910 2.13783 2.06234 2.08974 2.13108 2.07153 2.08459 2.12703 1.92031 1.91616 1.94117 1.86735 1.91062 1.90672 2.11196 2.08542 2.08580 0.89664 -3.05725 -3.10577 -0.77649 -1.10215 1.22714 -0.37863 2.84390 -2.69203 0.53050 1.61724 -1.44341 0.00222 3.14008 -0.00358 3.13957 3.14148 0.00144 -3.13606 0.00346 0.00141 3.14094 1.63356 -1.51858 -0.66344 2.46762 -3.06285 -0.00022 3.05885 -0.00186 0.00308 -3.14018 -0.00380 3.13967 0.00340 -3.13607 -0.00631 3.12847 -3.13784 -0.00306 -0.01033 -3.14080 3.12129 -0.00918 -0.00177 3.13931 -3.14109 -0.00001 -0.00065 3.14146 3.13881 -0.00227 -2.16650 2.06600 -0.04639 0.97715 -1.07353 3.09726 -3.13546 -0.00156 0.01310 -3.13620 -3.11968 0.01244 0.01072 -3.14035 -0.01140 3.13441 3.13808 0.00072 -0.00004 3.13733 -3.13191 0.00545 0.00005 0.00004 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 -0.00021 -0.00006 0.00005 0.00003 -0.00001 -0.00003 0.00015 -0.00002 0.00000 0.00007 0.00011 -0.00001 0.00008 -0.00009 -0.00002 -0.00004 -0.00012 -0.00000 0.00008 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00020 -0.00021 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00006 0.00003 -0.00005 0.00002 -0.00010 0.00008 0.00003 0.00003 0.00005 -0.00008 0.00002 0.00010 -0.00010 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00007 -0.00012 0.00019 0.00007 0.00014 -0.00020 0.00003 0.00012 -0.00015 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00095 0.00079 0.00005 -0.00005 -0.00062 0.00080 0.00001 0.00001 -0.00003 -0.00116 -0.00112 -0.00116 -0.00113 -0.00115 -0.00112 0.00116 0.00101 0.00120 0.00105 0.00116 0.00100 -0.00015 -0.00007 0.00018 0.00001 0.00010 -0.00007 -0.00005 -0.00015 0.00004 -0.00006 0.00009 0.00009 0.00004 0.00004 -0.00008 0.00008 0.00018 0.00002 -0.00012 0.00006 0.00016 -0.00005 -0.00023 -0.00149 0.00002 0.00004 0.00002 0.00004 -0.00010 0.00000 -0.00010 0.00000 -0.00011 -0.00007 0.00000 0.00004 0.00021 0.00018 0.00148 0.00144 0.01833 0.01850 0.01694 0.01711 0.01728 0.01572 -0.00003 -0.00004 -0.00005 -0.00006 0.00007 0.00008 -0.00004 -0.00003 0.00001 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00000 0.00009 0.00007 -0.00021 -0.00006 0.00005 0.00003 -0.00001 -0.00003 0.00015 -0.00002 0.00000 0.00007 0.00011 -0.00001 0.00008 -0.00009 -0.00002 -0.00004 -0.00012 -0.00000 0.00008 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00020 -0.00021 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00006 0.00003 -0.00005 0.00002 -0.00010 0.00008 0.00003 0.00003 0.00005 -0.00008 0.00002 0.00010 -0.00010 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00007 -0.00012 0.00019 0.00007 0.00014 -0.00020 0.00003 0.00012 -0.00015 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00095 0.00079 0.00005 -0.00005 -0.00062 0.00080 0.00001 0.00001 -0.00003 -0.00116 -0.00112 -0.00116 -0.00113 -0.00115 -0.00112 0.00116 0.00101 0.00120 0.00105 0.00116 0.00100 -0.00015 -0.00007 0.00018 0.00001 0.00010 -0.00007 -0.00005 -0.00015 0.00004 -0.00006 0.00009 0.00009 0.00004 0.00004 -0.00008 0.00008 0.00018 0.00002 -0.00012 0.00006 0.00016 -0.00005 -0.00023 -0.00149 0.00002 0.00004 0.00002 0.00004 -0.00010 0.00000 -0.00010 0.00000 -0.00011 -0.00007 0.00000 0.00004 0.00021 0.00018 0.00148 0.00144 0.01833 0.01850 0.01694 0.01711 0.01728 0.01572 -0.00003 -0.00004 -0.00005 -0.00006 0.00007 0.00008 -0.00004 -0.00003 0.00001 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00000 2.75729 2.75923 3.18826 3.39036 2.56014 2.55167 2.55706 2.61687 2.57669 2.68950 1.92636 2.50045 2.52619 2.52512 2.53044 2.50753 2.63962 2.63696 2.57083 2.04244 2.69966 2.82391 2.04296 2.60999 2.61453 2.63497 2.04496 2.63368 2.04525 2.06746 2.06831 2.05792 2.04604 2.11492 1.87216 1.87639 1.84749 1.89038 1.84575 1.92793 2.23220 2.12304 2.05983 1.92011 1.99300 1.74609 1.76919 2.04115 2.08024 2.12130 2.07887 1.90268 2.13856 2.24194 2.13190 2.11696 2.03428 2.03302 2.04875 2.20141 2.13431 2.07207 2.07680 2.09627 2.09112 2.09580 2.04718 2.08765 2.14834 2.06620 2.07909 2.13784 2.06231 2.08975 2.13109 2.07151 2.08460 2.12703 1.91936 1.91694 1.94121 1.86730 1.91000 1.90752 2.11197 2.08543 2.08577 0.89549 -3.05838 -3.10694 -0.77762 -1.10330 1.22602 -0.37747 2.84490 -2.69082 0.53155 1.61840 -1.44241 0.00207 3.14001 -0.00340 3.13959 3.14158 0.00138 -3.13612 0.00330 0.00145 3.14088 1.63365 -1.51849 -0.66340 2.46766 -3.06293 -0.00013 3.05903 -0.00184 0.00297 -3.14012 -0.00365 3.13962 0.00317 -3.13755 -0.00629 3.12851 -3.13781 -0.00301 -0.01043 -3.14080 3.12119 -0.00918 -0.00188 3.13924 -3.14108 0.00003 -0.00044 -3.14155 3.14028 -0.00083 -2.14816 2.08450 -0.02946 0.99427 -1.05626 3.11297 -3.13549 -0.00160 0.01305 -3.13625 -3.11961 0.01251 0.01067 -3.14038 -0.01139 3.13445 3.13810 0.00076 -0.00000 3.13734 -3.13189 0.00545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.029669 0.004886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.832303e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 546 A 546 878 568 83 83 2030.9705772544 31 31 31 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 -0.0326342087 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.648215 0.000000 3.542899 4.707186 0.000000 1.459049 4.534145 3.030643 0.000000 1.460086 4.547686 4.529723 2.542897 0.000000 3.783432 3.633416 6.215299 4.238805 4.664897 0.000000 1.687266 2.775447 2.776752 2.537172 2.514870 4.508976 0.000000 2.699080 3.418978 4.983008 2.927247 3.813033 1.353144 3.541268 0.000000 2.741275 3.268854 5.909285 3.855347 3.034736 2.215652 3.489299 2.293218 0.000000 5.078588 4.340628 7.958599 6.000837 5.415965 2.388476 5.659389 3.519874 2.409137 0.000000 1.794137 3.132098 4.811159 2.631166 2.645165 2.050876 2.776548 1.323146 1.336743 3.388491 0.000000 3.806720 3.553651 6.688728 4.669786 4.310632 1.384805 4.487482 2.249163 1.336245 1.339010 2.067943 0.000000 2.670031 2.349917 2.358377 3.018830 3.829768 4.492433 1.423229 3.541553 4.116020 5.936036 3.268487 4.781564 0.000000 5.072325 4.490255 7.162857 5.340151 6.011668 1.363446 5.721487 2.440604 3.507813 2.820256 3.394349 2.399505 5.482470 0.000000 6.055445 5.029713 8.693551 6.791056 6.561878 2.685188 6.622907 4.019451 3.556784 1.326977 4.280211 2.272574 6.681214 2.416907 0.000000 6.078328 5.114918 8.360658 6.531378 6.844275 2.316147 6.674643 3.615406 4.014267 2.413837 4.306991 2.696954 6.505529 1.360490 1.428557 0.000000 3.549008 1.354743 3.609107 4.053123 4.699969 4.100036 2.468297 3.511197 4.049196 5.367501 3.456497 4.392535 1.396841 4.894175 5.959243 5.769845 0.000000 3.478975 3.604553 1.350268 3.252502 4.676238 5.434057 2.456820 4.342034 5.338163 7.150499 4.308231 5.947397 1.395439 6.289789 7.794537 7.432785 2.375137 0.000000 4.772748 2.364763 4.126346 5.012656 6.016689 4.757322 3.746637 4.283087 5.191324 6.146816 4.563001 5.277688 2.442403 5.226805 6.490255 6.085936 1.381156 2.776245 0.000000 4.713852 4.118940 2.357098 4.367047 5.994490 5.958503 3.736523 4.989860 6.264050 7.777094 5.243510 6.646825 2.436292 6.566185 8.232949 7.701536 2.764327 1.383554 2.426688 0.000000 7.452245 6.193852 10.123361 8.255251 7.838461 4.179214 7.961899 5.512738 4.833977 2.428825 5.704035 3.647305 8.036790 3.769597 1.494331 2.518713 7.225779 9.188493 7.692396 9.589106 0.000000 5.238953 3.623682 3.621134 5.124538 6.555345 5.648696 4.225761 4.951872 6.188823 7.321986 5.337547 6.344263 2.802556 6.069950 7.633135 7.073422 2.381134 2.389141 1.394371 1.393698 8.893414 0.000000 2.250130 2.557964 3.658778 3.408114 2.626690 4.709197 1.019388 3.978689 3.339725 5.424168 3.024996 4.402200 2.062444 5.951114 6.482165 6.735840 2.684881 3.256119 4.031903 4.441214 7.716346 4.735803 0.000000 5.386129 4.935406 7.047689 5.373825 6.476912 2.093587 6.020647 2.694066 4.307013 3.898219 3.895260 3.356628 5.603896 1.080814 3.437180 2.180068 5.064328 6.190593 5.191701 6.303652 4.694278 5.824221 6.402339 0.000000 7.089489 5.981044 9.195424 7.447236 7.900263 3.307338 7.658371 4.535733 5.095093 3.378007 5.338503 3.777306 7.382209 2.117034 2.181296 1.081084 6.573597 8.229024 6.714775 8.363352 2.720586 7.645387 7.746998 2.535812 0.000000 5.563289 2.598227 5.208165 5.905118 6.761955 4.895573 4.603505 4.711729 5.502741 6.040524 5.069401 5.373428 3.411287 5.157787 6.228810 5.826952 2.135692 3.858130 1.082148 3.417519 7.295172 2.172344 4.738361 5.160825 6.348409 0.000000 5.477040 5.200875 2.583587 4.910946 6.730507 6.854389 4.591186 5.826102 7.228607 8.777150 6.136246 7.619197 3.405157 7.405193 9.199358 8.587721 3.846409 2.134834 3.416259 1.082299 10.571348 2.169470 5.353177 7.035152 9.203627 4.328507 0.000000 8.063943 7.106133 10.797537 8.755577 8.442382 4.661625 8.728496 5.995667 5.504488 3.167878 6.294053 4.290181 8.812826 4.074690 2.132917 2.782540 8.059954 9.907068 8.498243 10.293682 1.093945 9.631188 8.555042 4.886476 2.704431 8.124065 11.236668 0.000000 8.001292 6.261163 10.403485 8.791985 8.497736 4.656111 8.327004 5.984179 5.464106 3.133148 6.264733 4.261453 8.244863 4.096052 2.130422 2.816953 7.281923 9.367547 7.580904 9.634071 1.094612 8.800228 8.067436 4.918590 2.770148 7.041660 10.615443 1.759186 0.000000 7.581189 6.383259 10.418357 8.528014 7.780187 4.699267 8.066670 5.963793 4.860406 2.530894 5.918120 3.866285 8.290857 4.558501 2.144078 3.433403 7.530529 9.527299 8.125974 10.035601 1.089020 9.386011 7.701485 5.557944 3.780131 7.760363 11.052301 1.782375 1.780458 0.000000 6.284873 4.504162 4.497353 6.089588 7.623144 6.375728 5.308475 5.775446 7.125134 8.058036 6.291040 7.154217 3.885274 6.609047 8.231148 7.565126 3.364255 3.370818 2.145397 2.145026 9.429980 1.082720 5.801713 6.253325 8.012473 2.502511 2.498531 10.139963 9.237574 9.990374 0.000000 C12H9F2N5O2S 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1551,-1.9461,.0688;-.3286,1.1443,-1.6849;-4.2442,-.269,.5124;-1.8119,-1.8611,1.3689;-1.0039,-3.2249,-.6194;1.9499,.0405,.9213;-2.0114,-.9508,-.9909;.6877,-.345,1.2201;1.4317,-1.4151,-.6668;3.6152,-.3993,-.7334;.4679,-1.1995,.2341;2.3958,-.605,-.2198;-2.2663,.3907,-.5897;2.7343,.9317,1.5917;4.3965,.4662,-.1;3.975,1.1533,1.0795;-1.4211,1.4453,-.9424;-3.3892,.7188,.171;-1.6577,2.756,-.5767;-3.6615,2.0141,.5736;5.7631,.731,-.6434;-2.787,3.0306,.1938;-1.6354,-1.0404,-1.9342;2.317,1.396,2.474;4.641,1.8513,1.5673;-.9687,3.5318,-.8841;-4.5467,2.2128,1.1638;6.5161,.539,.1265;5.8529,1.7855,-.9228;5.968,.1101,-1.5144;-2.9894,4.0498,.4982; 0.4835637 0.1874508 0.1556852 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06534102500 -1485.06534102505 -0.000000000041 -1485.06534103 2 1.480547873313e+03 -7.552898317079e+03 2.556343868262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11242075792. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 149331 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.00D-14 1.04D-09 XBig12= 2.71D+02 8.14D+00. AX will form 93 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 1 Test12= 4.00D-14 1.04D-09 XBig12= 4.56D+01 1.07D+00. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 2 Test12= 4.00D-14 1.04D-09 XBig12= 3.24D-01 5.84D-02. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 3 Test12= 4.00D-14 1.04D-09 XBig12= 1.69D-03 3.49D-03. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 4 Test12= 4.00D-14 1.04D-09 XBig12= 1.04D-05 3.13D-04. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 91 vectors produced by pass 5 Test12= 4.00D-14 1.04D-09 XBig12= 3.08D-08 1.35D-05. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 59 vectors produced by pass 6 Test12= 4.00D-14 1.04D-09 XBig12= 5.44D-11 4.68D-07. 5 vectors produced by pass 7 Test12= 4.00D-14 1.04D-09 XBig12= 8.01D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 620 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.019 37.762 289.155 -36.436 34.042 228.910 359.579 41.689 317.868 -49.901 46.383 268.323 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20782.700S 2022-06-14T18:21:51.000 -89.10171 -24.71381 -24.70990 -19.15394 -19.15293 -14.44900 -14.38051 -14.37941 -14.34258 -14.34100 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24743 -10.20447 -10.20059 -10.19403 -10.19334 -10.17049 -8.16305 -6.12564 -6.12553 -6.12429 -1.25285 -1.24979 -1.15979 -1.13265 -1.04861 -0.98676 -0.97194 -0.96375 -0.88339 -0.87833 -0.82202 -0.78046 -0.77494 -0.75589 -0.71931 -0.69093 -0.66114 -0.65408 -0.65217 -0.62723 -0.58811 -0.58493 -0.56420 -0.55604 -0.54980 -0.54270 -0.52570 -0.52006 -0.51084 -0.49630 -0.49139 -0.49083 -0.48543 -0.47689 -0.45879 -0.45825 -0.43950 -0.41402 -0.41121 -0.40756 -0.39579 -0.39345 -0.39079 -0.38925 -0.38423 -0.38061 -0.37837 -0.36356 -0.35236 -0.34904 -0.33580 -0.32807 -0.30264 -0.28999 -0.28123 -0.27068 -0.26841 -0.07756 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00887 0.01531 0.02519 0.02864 0.02907 0.03267 0.04221 0.04458 0.04828 0.05176 0.05327 0.05958 0.06128 0.06574 0.06833 0.06973 0.07283 0.07699 0.08277 0.08657 0.08871 0.09351 0.09600 0.09725 0.10197 0.10616 0.10878 0.11167 0.11725 0.12191 0.12798 0.12951 0.13637 0.14217 0.14422 0.14608 0.14805 0.15042 0.15598 0.15621 0.15753 0.16066 0.16558 0.17404 0.17655 0.17990 0.18334 0.18694 0.19287 0.19651 0.20015 0.20084 0.20376 0.20537 0.20815 0.21075 0.21227 0.21372 0.21484 0.22063 0.22464 0.22762 0.22872 0.23550 0.23721 0.23878 0.24130 0.24269 0.24825 0.24942 0.25779 0.26029 0.26179 0.26358 0.26715 0.26831 0.27263 0.27433 0.28138 0.28357 0.28822 0.28955 0.29327 0.29976 0.30402 0.30778 0.31215 0.31423 0.32176 0.32560 0.32776 0.33495 0.33910 0.34579 0.34892 0.35489 0.35800 0.36151 0.36618 0.36908 0.37183 0.38010 0.38802 0.39154 0.39536 0.39951 0.40243 0.41157 0.41643 0.42207 0.42979 0.43542 0.44331 0.44594 0.45872 0.46271 0.46672 0.47176 0.47991 0.48480 0.49230 0.49957 0.51271 0.52402 0.52467 0.52997 0.54012 0.54490 0.55568 0.55826 0.57282 0.57731 0.58050 0.58608 0.59146 0.60264 0.60803 0.61374 0.63025 0.63537 0.64242 0.65628 0.66756 0.66863 0.67234 0.67731 0.68179 0.69425 0.69958 0.70379 0.71166 0.71800 0.72032 0.72479 0.74187 0.75452 0.76114 0.77224 0.77809 0.78963 0.79961 0.80632 0.81229 0.81698 0.82314 0.82655 0.83253 0.84339 0.84873 0.85769 0.86121 0.87565 0.87876 0.89195 0.90340 0.91539 0.91753 0.92245 0.92939 0.93353 0.94299 0.95274 0.95487 0.96629 0.96944 0.97299 0.98364 0.98859 1.00092 1.00726 1.00837 1.01704 1.01930 1.02588 1.03449 1.04385 1.05178 1.05631 1.06721 1.07754 1.08516 1.09630 1.10109 1.10643 1.14270 1.15070 1.15409 1.15788 1.17017 1.18327 1.18883 1.19976 1.21084 1.21914 1.22423 1.23680 1.25638 1.26377 1.28312 1.28869 1.30022 1.33791 1.35316 1.37101 1.37182 1.38737 1.41781 1.42691 1.44019 1.45064 1.45589 1.45877 1.47077 1.47599 1.48494 1.49899 1.51915 1.52688 1.53331 1.53896 1.54384 1.54581 1.55728 1.56054 1.57227 1.59202 1.59501 1.60423 1.60682 1.61742 1.63042 1.64796 1.66362 1.67527 1.68115 1.69139 1.70744 1.71286 1.72855 1.73543 1.75150 1.76015 1.77995 1.78545 1.79104 1.80891 1.81850 1.83559 1.84750 1.85088 1.87193 1.88161 1.89479 1.89910 1.90446 1.91661 1.92454 1.95987 1.96658 1.96845 1.98582 1.98944 1.99494 1.99976 2.00751 2.01418 2.03409 2.04745 2.09329 2.10552 2.10806 2.12432 2.13297 2.14586 2.16949 2.17820 2.19586 2.20328 2.20845 2.26922 2.27610 2.28608 2.29914 2.32377 2.32711 2.34375 2.37052 2.38580 2.43877 2.44919 2.46573 2.47275 2.48077 2.50257 2.51135 2.51956 2.54826 2.55917 2.56778 2.60986 2.63704 2.64456 2.64930 2.66462 2.67625 2.68262 2.68590 2.69066 2.70224 2.70613 2.72632 2.73756 2.74003 2.75192 2.76183 2.77177 2.78067 2.78795 2.78962 2.79542 2.80984 2.81236 2.82634 2.83462 2.85146 2.85816 2.86987 2.88319 2.88565 2.88644 2.91203 2.92334 2.93384 2.93730 2.96900 2.97900 2.97993 2.99001 3.00421 3.03395 3.07978 3.09636 3.10278 3.11602 3.12329 3.14458 3.15541 3.19777 3.21253 3.30520 3.32902 3.33673 3.35204 3.43538 3.48608 3.49285 3.52698 3.54626 3.55145 3.58830 3.61521 3.62996 3.64862 3.73768 3.77412 3.77995 3.78360 3.78808 3.80064 3.82094 3.86903 3.88020 3.90860 3.93564 3.95532 3.96301 3.96756 3.98232 3.98914 4.01009 4.05297 4.08109 4.10403 4.11643 4.12764 4.17100 4.31085 4.31539 4.42912 4.43578 4.66734 4.68542 4.78206 4.82157 4.87153 4.92189 5.03071 5.06252 5.07093 5.08593 5.12342 5.20428 5.29336 5.31906 5.40435 6.33488 6.39345 6.46090 6.48690 6.72043 6.79926 8.19940 17.36025 17.42832 17.55444 23.51200 23.74295 23.84094 23.87254 23.89008 23.89410 23.94603 23.98097 24.02587 24.07309 24.14075 24.17197 35.45791 35.53235 35.55604 35.66264 35.71511 49.85850 49.90773 66.79996 66.81012 189.31470 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030586 -0.081461 -0.165717 -0.246849 -0.227967 0.109248 -0.572508 0.163406 -0.028324 -0.155131 -1.084241 -0.079306 1.024842 -0.019570 0.220051 -0.097972 -0.609825 -0.699974 0.201661 0.173484 -0.473230 -0.309158 0.386468 0.212464 0.199814 0.182692 0.182377 0.197454 0.201470 0.174638 0.190578 -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 22 S F F O O N N N N N C C C C C C C C C C C C 1.030586 -0.081461 -0.165717 -0.246849 -0.227967 0.109248 -0.186041 0.163406 -0.028324 -0.155131 -1.084241 -0.079306 1.024842 0.192894 0.220051 0.101842 -0.609825 -0.699974 0.384353 0.355861 0.100332 -0.118580 -0.00000 3.05548559e+00 5.53508346e+00 7.29977280e-01 3.46018834e+02 3.77624753e+01 2.89154787e+02 -3.64360015e+01 3.40419865e+01 2.28910361e+02 -4.7928 -0.0010 0.0005 0.0009 2.6276 6.6487 20.2983 36.9291 45.3902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9343 36.1716 44.8110 57.8643 77.2872 85.2361 124.3945 127.9099 161.5815 187.3914 243.5398 249.1063 252.2856 273.2070 292.8184 305.0121 351.5215 363.3543 385.2650 398.1419 443.1822 488.3468 497.8247 505.0734 509.1131 550.4555 561.1769 567.8363 579.9854 596.3226 620.2564 638.9289 640.7607 708.9801 717.7278 738.1108 786.6352 793.0842 794.4522 821.9400 825.2961 854.8963 877.8481 900.7418 961.7983 974.8068 984.6862 993.7456 998.6602 1040.8507 1050.0240 1077.8917 1100.6663 1152.9095 1171.0335 1223.0676 1228.7721 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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) 0 1-A -1485.065341 2.543E-9 1.885E-5 0.2113634 0.2297432 -1484.8355978 -1484.8346536 -1484.9023755 19.1547709,-13.0672698,-6.0875011,-2.9095708,10.6972943,2.8967459 C01 [X(C12H9F2N5O2S1)] 2.5078406 5.1522527 2.7696635 3.2648913 0.3086588 -0.0269116 0.0060933 3.4693466 0.4741496 0.187811 0.0406244 2.9101308 -1.0907678 -0.1845914 0.7131597 -0.1038718 -0.3290235 0.082595 0.7053239 0.0965915 -0.7693206 -0.7354611 -0.6676565 0.0229132 -0.7175496 -1.2529207 -0.0834773 0.0298205 -0.0720316 -0.2211713 -1.1453509 -0.3055809 0.2272094 -0.226411 -1.1073722 0.1262737 0.3338843 0.5068643 -1.2328128 -0.9661353 0.057193 0.0953296 -0.0069179 -1.4365447 -0.5650516 -0.0604675 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8728,-1.9158,-.6574;-.5218,1.6928,-1.0624;-4.0738,-.9589,.5216;-1.4258,-2.4314,.5905;-.6454,-2.7925,-1.8026;2.0663,-.0388,.8099;-1.9129,-.7047,-1.2035;.8803,-.6695,.9731;1.5748,-.8109,-1.2078;3.6269,.4221,-.9385;.671,-1.091,-.2636;2.4821,-.1233,-.5083;-2.2732,.3281,-.293;2.8053,.6122,1.7528;4.3625,1.0638,-.0396;3.9697,1.1743,1.3294;-1.5751,1.536,-.225;-3.358,.1849,.573;-1.9169,2.5569,.6402;-3.7306,1.1728,1.4671;5.6445,1.6936,-.4786;-3.0017,2.3603,1.4941;-1.6084,-.369,-2.1166;2.4155,.6366,2.7606;4.5966,1.7054,2.032;-1.3407,3.4728,.6439;-4.5802,1.0089,2.1173;6.4742,1.3146,.1252;5.6,2.7755,-.3179;5.8412,1.4949,-1.5312;-3.2842,3.1439,2.1858; Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8728,-1.9158,-.6574;-.5218,1.6928,-1.0624;-4.0738,-.9589,.5216;-1.4258,-2.4314,.5905;-.6454,-2.7925,-1.8026;2.0663,-.0388,.8099;-1.9129,-.7047,-1.2035;.8803,-.6695,.9731;1.5748,-.8109,-1.2078;3.6269,.4221,-.9385;.671,-1.091,-.2636;2.4821,-.1233,-.5083;-2.2732,.3281,-.293;2.8053,.6122,1.7528;4.3625,1.0638,-.0396;3.9697,1.1743,1.3294;-1.5751,1.536,-.225;-3.358,.1849,.573;-1.9169,2.5569,.6402;-3.7306,1.1728,1.4671;5.6445,1.6936,-.4786;-3.0017,2.3603,1.4941;-1.6084,-.369,-2.1166;2.4155,.6366,2.7606;4.5966,1.7054,2.032;-1.3407,3.4728,.6439;-4.5802,1.0089,2.1173;6.4742,1.3146,.1252;5.6,2.7755,-.3179;5.8412,1.4949,-1.5312;-3.2842,3.1439,2.1858; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flumetsulam CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 546 A 546 878 568 83 83 2030.9705772544 31 31 31 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 -0.0326342087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.648215 0.000000 3.542899 4.707186 0.000000 1.459049 4.534145 3.030643 0.000000 1.460086 4.547686 4.529723 2.542897 0.000000 3.783432 3.633416 6.215299 4.238805 4.664897 0.000000 1.687266 2.775447 2.776752 2.537172 2.514870 4.508976 0.000000 2.699080 3.418978 4.983008 2.927247 3.813033 1.353144 3.541268 0.000000 2.741275 3.268854 5.909285 3.855347 3.034736 2.215652 3.489299 2.293218 0.000000 5.078588 4.340628 7.958599 6.000837 5.415965 2.388476 5.659389 3.519874 2.409137 0.000000 1.794137 3.132098 4.811159 2.631166 2.645165 2.050876 2.776548 1.323146 1.336743 3.388491 0.000000 3.806720 3.553651 6.688728 4.669786 4.310632 1.384805 4.487482 2.249163 1.336245 1.339010 2.067943 0.000000 2.670031 2.349917 2.358377 3.018830 3.829768 4.492433 1.423229 3.541553 4.116020 5.936036 3.268487 4.781564 0.000000 5.072325 4.490255 7.162857 5.340151 6.011668 1.363446 5.721487 2.440604 3.507813 2.820256 3.394349 2.399505 5.482470 0.000000 6.055445 5.029713 8.693551 6.791056 6.561878 2.685188 6.622907 4.019451 3.556784 1.326977 4.280211 2.272574 6.681214 2.416907 0.000000 6.078328 5.114918 8.360658 6.531378 6.844275 2.316147 6.674643 3.615406 4.014267 2.413837 4.306991 2.696954 6.505529 1.360490 1.428557 0.000000 3.549008 1.354743 3.609107 4.053123 4.699969 4.100036 2.468297 3.511197 4.049196 5.367501 3.456497 4.392535 1.396841 4.894175 5.959243 5.769845 0.000000 3.478975 3.604553 1.350268 3.252502 4.676238 5.434057 2.456820 4.342034 5.338163 7.150499 4.308231 5.947397 1.395439 6.289789 7.794537 7.432785 2.375137 0.000000 4.772748 2.364763 4.126346 5.012656 6.016689 4.757322 3.746637 4.283087 5.191324 6.146816 4.563001 5.277688 2.442403 5.226805 6.490255 6.085936 1.381156 2.776245 0.000000 4.713852 4.118940 2.357098 4.367047 5.994490 5.958503 3.736523 4.989860 6.264050 7.777094 5.243510 6.646825 2.436292 6.566185 8.232949 7.701536 2.764327 1.383554 2.426688 0.000000 7.452245 6.193852 10.123361 8.255251 7.838461 4.179214 7.961899 5.512738 4.833977 2.428825 5.704035 3.647305 8.036790 3.769597 1.494331 2.518713 7.225779 9.188493 7.692396 9.589106 0.000000 5.238953 3.623682 3.621134 5.124538 6.555345 5.648696 4.225761 4.951872 6.188823 7.321986 5.337547 6.344263 2.802556 6.069950 7.633135 7.073422 2.381134 2.389141 1.394371 1.393698 8.893414 0.000000 2.250130 2.557964 3.658778 3.408114 2.626690 4.709197 1.019388 3.978689 3.339725 5.424168 3.024996 4.402200 2.062444 5.951114 6.482165 6.735840 2.684881 3.256119 4.031903 4.441214 7.716346 4.735803 0.000000 5.386129 4.935406 7.047689 5.373825 6.476912 2.093587 6.020647 2.694066 4.307013 3.898219 3.895260 3.356628 5.603896 1.080814 3.437180 2.180068 5.064328 6.190593 5.191701 6.303652 4.694278 5.824221 6.402339 0.000000 7.089489 5.981044 9.195424 7.447236 7.900263 3.307338 7.658371 4.535733 5.095093 3.378007 5.338503 3.777306 7.382209 2.117034 2.181296 1.081084 6.573597 8.229024 6.714775 8.363352 2.720586 7.645387 7.746998 2.535812 0.000000 5.563289 2.598227 5.208165 5.905118 6.761955 4.895573 4.603505 4.711729 5.502741 6.040524 5.069401 5.373428 3.411287 5.157787 6.228810 5.826952 2.135692 3.858130 1.082148 3.417519 7.295172 2.172344 4.738361 5.160825 6.348409 0.000000 5.477040 5.200875 2.583587 4.910946 6.730507 6.854389 4.591186 5.826102 7.228607 8.777150 6.136246 7.619197 3.405157 7.405193 9.199358 8.587721 3.846409 2.134834 3.416259 1.082299 10.571348 2.169470 5.353177 7.035152 9.203627 4.328507 0.000000 8.063943 7.106133 10.797537 8.755577 8.442382 4.661625 8.728496 5.995667 5.504488 3.167878 6.294053 4.290181 8.812826 4.074690 2.132917 2.782540 8.059954 9.907068 8.498243 10.293682 1.093945 9.631188 8.555042 4.886476 2.704431 8.124065 11.236668 0.000000 8.001292 6.261163 10.403485 8.791985 8.497736 4.656111 8.327004 5.984179 5.464106 3.133148 6.264733 4.261453 8.244863 4.096052 2.130422 2.816953 7.281923 9.367547 7.580904 9.634071 1.094612 8.800228 8.067436 4.918590 2.770148 7.041660 10.615443 1.759186 0.000000 7.581189 6.383259 10.418357 8.528014 7.780187 4.699267 8.066670 5.963793 4.860406 2.530894 5.918120 3.866285 8.290857 4.558501 2.144078 3.433403 7.530529 9.527299 8.125974 10.035601 1.089020 9.386011 7.701485 5.557944 3.780131 7.760363 11.052301 1.782375 1.780458 0.000000 6.284873 4.504162 4.497353 6.089588 7.623144 6.375728 5.308475 5.775446 7.125134 8.058036 6.291040 7.154217 3.885274 6.609047 8.231148 7.565126 3.364255 3.370818 2.145397 2.145026 9.429980 1.082720 5.801713 6.253325 8.012473 2.502511 2.498531 10.139963 9.237574 9.990374 0.000000 C12H9F2N5O2S 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1551,-1.9461,.0688;-.3286,1.1443,-1.6849;-4.2442,-.269,.5124;-1.8119,-1.8611,1.3689;-1.0039,-3.2249,-.6194;1.9499,.0405,.9213;-2.0114,-.9508,-.9909;.6877,-.345,1.2201;1.4317,-1.4151,-.6668;3.6152,-.3993,-.7334;.4679,-1.1995,.2341;2.3958,-.605,-.2198;-2.2663,.3907,-.5897;2.7343,.9317,1.5917;4.3965,.4662,-.1;3.975,1.1533,1.0795;-1.4211,1.4453,-.9424;-3.3892,.7188,.171;-1.6577,2.756,-.5767;-3.6615,2.0141,.5736;5.7631,.731,-.6434;-2.787,3.0306,.1938;-1.6354,-1.0404,-1.9342;2.317,1.396,2.474;4.641,1.8513,1.5673;-.9687,3.5318,-.8841;-4.5467,2.2128,1.1638;6.5161,.539,.1265;5.8529,1.7855,-.9228;5.968,.1101,-1.5144;-2.9894,4.0498,.4982; 0.4835637 0.1874508 0.1556852 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06534102509 -1485.06534102495 0.000000000141 -1485.06534102 2 1.480547873198e+03 -7.552898316327e+03 2.556343867625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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. PT355.200S 2022-06-14T18:22:37.000 -89.10171 -24.71381 -24.70990 -19.15394 -19.15293 -14.44900 -14.38051 -14.37941 -14.34258 -14.34100 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24743 -10.20447 -10.20059 -10.19403 -10.19334 -10.17049 -8.16305 -6.12564 -6.12553 -6.12429 -1.25285 -1.24979 -1.15979 -1.13265 -1.04861 -0.98676 -0.97194 -0.96375 -0.88339 -0.87833 -0.82202 -0.78046 -0.77494 -0.75589 -0.71931 -0.69093 -0.66114 -0.65408 -0.65217 -0.62723 -0.58811 -0.58493 -0.56420 -0.55604 -0.54980 -0.54270 -0.52570 -0.52006 -0.51084 -0.49630 -0.49139 -0.49083 -0.48543 -0.47689 -0.45879 -0.45825 -0.43950 -0.41402 -0.41121 -0.40756 -0.39579 -0.39345 -0.39079 -0.38925 -0.38423 -0.38061 -0.37837 -0.36356 -0.35236 -0.34904 -0.33580 -0.32807 -0.30264 -0.28999 -0.28123 -0.27068 -0.26841 -0.07756 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00887 0.01531 0.02519 0.02864 0.02907 0.03267 0.04221 0.04458 0.04828 0.05176 0.05327 0.05958 0.06128 0.06574 0.06833 0.06973 0.07283 0.07699 0.08277 0.08657 0.08871 0.09351 0.09600 0.09725 0.10197 0.10616 0.10878 0.11167 0.11725 0.12191 0.12798 0.12951 0.13637 0.14217 0.14422 0.14608 0.14805 0.15042 0.15598 0.15621 0.15753 0.16066 0.16558 0.17404 0.17655 0.17990 0.18334 0.18694 0.19287 0.19651 0.20015 0.20084 0.20376 0.20537 0.20815 0.21075 0.21227 0.21372 0.21484 0.22063 0.22464 0.22762 0.22872 0.23550 0.23721 0.23878 0.24130 0.24269 0.24825 0.24942 0.25779 0.26029 0.26179 0.26358 0.26715 0.26831 0.27263 0.27433 0.28138 0.28357 0.28822 0.28955 0.29327 0.29976 0.30402 0.30778 0.31215 0.31423 0.32176 0.32560 0.32776 0.33495 0.33910 0.34579 0.34892 0.35489 0.35800 0.36151 0.36618 0.36908 0.37183 0.38010 0.38802 0.39154 0.39536 0.39951 0.40243 0.41157 0.41643 0.42207 0.42979 0.43542 0.44331 0.44594 0.45872 0.46271 0.46672 0.47176 0.47991 0.48480 0.49230 0.49957 0.51271 0.52402 0.52467 0.52997 0.54012 0.54490 0.55568 0.55826 0.57282 0.57731 0.58050 0.58608 0.59146 0.60264 0.60803 0.61374 0.63025 0.63537 0.64242 0.65628 0.66756 0.66863 0.67234 0.67731 0.68179 0.69425 0.69958 0.70379 0.71166 0.71800 0.72032 0.72479 0.74187 0.75452 0.76114 0.77224 0.77809 0.78963 0.79961 0.80632 0.81229 0.81698 0.82314 0.82655 0.83253 0.84339 0.84873 0.85769 0.86121 0.87565 0.87876 0.89195 0.90340 0.91539 0.91753 0.92245 0.92939 0.93353 0.94299 0.95274 0.95487 0.96629 0.96944 0.97299 0.98364 0.98859 1.00092 1.00726 1.00837 1.01704 1.01930 1.02588 1.03449 1.04385 1.05178 1.05631 1.06721 1.07754 1.08516 1.09630 1.10109 1.10643 1.14270 1.15070 1.15409 1.15788 1.17017 1.18327 1.18883 1.19976 1.21084 1.21914 1.22423 1.23680 1.25638 1.26377 1.28312 1.28869 1.30022 1.33791 1.35316 1.37101 1.37182 1.38737 1.41781 1.42691 1.44019 1.45064 1.45589 1.45877 1.47077 1.47599 1.48494 1.49899 1.51915 1.52688 1.53331 1.53896 1.54384 1.54581 1.55728 1.56054 1.57227 1.59202 1.59501 1.60423 1.60682 1.61742 1.63042 1.64796 1.66362 1.67527 1.68115 1.69139 1.70744 1.71286 1.72855 1.73543 1.75150 1.76015 1.77995 1.78545 1.79104 1.80891 1.81850 1.83559 1.84750 1.85088 1.87193 1.88161 1.89479 1.89910 1.90446 1.91661 1.92454 1.95987 1.96658 1.96845 1.98582 1.98944 1.99494 1.99976 2.00751 2.01418 2.03409 2.04745 2.09329 2.10552 2.10806 2.12432 2.13297 2.14586 2.16949 2.17820 2.19586 2.20328 2.20845 2.26922 2.27610 2.28608 2.29914 2.32377 2.32711 2.34375 2.37052 2.38580 2.43877 2.44919 2.46573 2.47275 2.48077 2.50257 2.51135 2.51956 2.54826 2.55917 2.56778 2.60986 2.63704 2.64456 2.64930 2.66462 2.67625 2.68262 2.68590 2.69066 2.70224 2.70613 2.72632 2.73756 2.74003 2.75192 2.76183 2.77177 2.78067 2.78795 2.78962 2.79542 2.80984 2.81236 2.82634 2.83462 2.85146 2.85816 2.86987 2.88319 2.88565 2.88644 2.91203 2.92334 2.93384 2.93730 2.96900 2.97900 2.97993 2.99001 3.00421 3.03395 3.07978 3.09636 3.10278 3.11602 3.12329 3.14458 3.15541 3.19777 3.21253 3.30520 3.32902 3.33673 3.35204 3.43538 3.48608 3.49285 3.52698 3.54626 3.55145 3.58830 3.61521 3.62996 3.64862 3.73768 3.77412 3.77995 3.78360 3.78808 3.80064 3.82094 3.86903 3.88020 3.90860 3.93564 3.95532 3.96301 3.96756 3.98232 3.98914 4.01009 4.05297 4.08109 4.10403 4.11643 4.12764 4.17100 4.31085 4.31539 4.42912 4.43578 4.66734 4.68542 4.78206 4.82157 4.87153 4.92189 5.03071 5.06252 5.07093 5.08593 5.12342 5.20428 5.29336 5.31906 5.40435 6.33488 6.39345 6.46090 6.48690 6.72043 6.79926 8.19940 17.36025 17.42832 17.55444 23.51200 23.74295 23.84094 23.87254 23.89008 23.89410 23.94603 23.98097 24.02587 24.07309 24.14075 24.17197 35.45791 35.53235 35.55604 35.66264 35.71511 49.85850 49.90773 66.79996 66.81012 189.31470 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030586 -0.081461 -0.165717 -0.246849 -0.227967 0.109248 -0.572508 0.163406 -0.028324 -0.155131 -1.084241 -0.079306 1.024842 -0.019570 0.220051 -0.097972 -0.609825 -0.699974 0.201661 0.173484 -0.473230 -0.309158 0.386468 0.212464 0.199814 0.182692 0.182377 0.197454 0.201470 0.174638 0.190578 -0.00000 7.7663 14.0688 1.8554 16.1768 -99.8355 -136.0786 -132.6110 -2.3034 18.2568 4.3356 23.0062 -13.2369 -9.7693 -2.3034 18.2568 4.3356 177.6525 119.3396 -3.7727 -7.1382 120.2318 39.2709 1.2740 15.8901 20.2747 -13.6278 -5224.3814 -2126.9924 -691.3737 167.9307 64.4533 -102.4236 -38.6079 61.9733 35.9015 -1279.2805 -1129.2223 -481.1725 82.2427 0.2484 44.1136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Wavefunction flumetsulam CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.065341 RMSD=1.071e-09 Dipole=2.5078407,5.1522526,2.7696635 Quadrupole=19.154771,-13.0672698,-6.0875012,-2.9095708,10.6972942,2.8967458 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.8727999516 -1.9158436973 -0.6573967945 0 -0.5217524162 1.6927875634 -1.0623856046 0 -4.073796289 -0.9589200485 0.5216069857 0 -1.4258242925 -2.4314352567 0.5904630946 0 -0.6453532331 -2.7925486344 -1.8026076712 0 2.0662519008 -0.038799981 0.8099259885 0 -1.9128688303 -0.7047059353 -1.203536907 0 0.8802719649 -0.6695358246 0.9730909278 0 1.5748098469 -0.8109446848 -1.2078425157 0 3.6268703789 0.4221093735 -0.9384591655 0 0.67102279 -1.0909545018 -0.2635722488 0 2.4821296137 -0.123270525 -0.5082526186 0 -2.2732161141 0.3280581844 -0.2929713614 0 2.8053308739 0.6121723761 1.7527841432 0 4.3625329668 1.0637591137 -0.0395971527 0 3.9696672024 1.1743258707 1.3294189869 0 -1.5750750879 1.5360070933 -0.2249725459 0 -3.3580282252 0.1848702624 0.5730134558 0 -1.9169495625 2.5568545846 0.6402346429 0 -3.7306376164 1.1727891187 1.4671054335 0 5.6445293756 1.6936458558 -0.4786348628 0 -3.0016711447 2.3603390138 1.494067262 0 -1.6083594321 -0.369016044 -2.1166292705 0 2.4155353941 0.6365616194 2.7605657712 0 4.5965973386 1.7054401991 2.0319996929 0 -1.3407337776 3.472827831 0.6439283237 0 -4.5802392332 1.0089094732 2.117252894 0 6.4742226287 1.3146223273 0.1252404931 0 5.599985502 2.7754730866 -0.3178860755 0 5.8411954022 1.4949116026 -1.53115125 0 -3.2841940288 3.1439098239 2.1857892175 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8728,-1.9158,-.6574;-.5218,1.6928,-1.0624;-4.0738,-.9589,.5216;-1.4258,-2.4314,.5905;-.6454,-2.7925,-1.8026;2.0663,-.0388,.8099;-1.9129,-.7047,-1.2035;.8803,-.6695,.9731;1.5748,-.8109,-1.2078;3.6269,.4221,-.9385;.671,-1.091,-.2636;2.4821,-.1233,-.5083;-2.2732,.3281,-.293;2.8053,.6122,1.7528;4.3625,1.0638,-.0396;3.9697,1.1743,1.3294;-1.5751,1.536,-.225;-3.358,.1849,.573;-1.9169,2.5569,.6402;-3.7306,1.1728,1.4671;5.6445,1.6936,-.4786;-3.0017,2.3603,1.4941;-1.6084,-.369,-2.1166;2.4155,.6366,2.7606;4.5966,1.7054,2.032;-1.3407,3.4728,.6439;-4.5802,1.0089,2.1173;6.4742,1.3146,.1252;5.6,2.7755,-.3179;5.8412,1.4949,-1.5312;-3.2842,3.1439,2.1858; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flumetsulam CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 546 A 546 878 568 83 83 2030.9705772544 31 31 31 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 -0.0326342087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.648215 0.000000 3.542899 4.707186 0.000000 1.459049 4.534145 3.030643 0.000000 1.460086 4.547686 4.529723 2.542897 0.000000 3.783432 3.633416 6.215299 4.238805 4.664897 0.000000 1.687266 2.775447 2.776752 2.537172 2.514870 4.508976 0.000000 2.699080 3.418978 4.983008 2.927247 3.813033 1.353144 3.541268 0.000000 2.741275 3.268854 5.909285 3.855347 3.034736 2.215652 3.489299 2.293218 0.000000 5.078588 4.340628 7.958599 6.000837 5.415965 2.388476 5.659389 3.519874 2.409137 0.000000 1.794137 3.132098 4.811159 2.631166 2.645165 2.050876 2.776548 1.323146 1.336743 3.388491 0.000000 3.806720 3.553651 6.688728 4.669786 4.310632 1.384805 4.487482 2.249163 1.336245 1.339010 2.067943 0.000000 2.670031 2.349917 2.358377 3.018830 3.829768 4.492433 1.423229 3.541553 4.116020 5.936036 3.268487 4.781564 0.000000 5.072325 4.490255 7.162857 5.340151 6.011668 1.363446 5.721487 2.440604 3.507813 2.820256 3.394349 2.399505 5.482470 0.000000 6.055445 5.029713 8.693551 6.791056 6.561878 2.685188 6.622907 4.019451 3.556784 1.326977 4.280211 2.272574 6.681214 2.416907 0.000000 6.078328 5.114918 8.360658 6.531378 6.844275 2.316147 6.674643 3.615406 4.014267 2.413837 4.306991 2.696954 6.505529 1.360490 1.428557 0.000000 3.549008 1.354743 3.609107 4.053123 4.699969 4.100036 2.468297 3.511197 4.049196 5.367501 3.456497 4.392535 1.396841 4.894175 5.959243 5.769845 0.000000 3.478975 3.604553 1.350268 3.252502 4.676238 5.434057 2.456820 4.342034 5.338163 7.150499 4.308231 5.947397 1.395439 6.289789 7.794537 7.432785 2.375137 0.000000 4.772748 2.364763 4.126346 5.012656 6.016689 4.757322 3.746637 4.283087 5.191324 6.146816 4.563001 5.277688 2.442403 5.226805 6.490255 6.085936 1.381156 2.776245 0.000000 4.713852 4.118940 2.357098 4.367047 5.994490 5.958503 3.736523 4.989860 6.264050 7.777094 5.243510 6.646825 2.436292 6.566185 8.232949 7.701536 2.764327 1.383554 2.426688 0.000000 7.452245 6.193852 10.123361 8.255251 7.838461 4.179214 7.961899 5.512738 4.833977 2.428825 5.704035 3.647305 8.036790 3.769597 1.494331 2.518713 7.225779 9.188493 7.692396 9.589106 0.000000 5.238953 3.623682 3.621134 5.124538 6.555345 5.648696 4.225761 4.951872 6.188823 7.321986 5.337547 6.344263 2.802556 6.069950 7.633135 7.073422 2.381134 2.389141 1.394371 1.393698 8.893414 0.000000 2.250130 2.557964 3.658778 3.408114 2.626690 4.709197 1.019388 3.978689 3.339725 5.424168 3.024996 4.402200 2.062444 5.951114 6.482165 6.735840 2.684881 3.256119 4.031903 4.441214 7.716346 4.735803 0.000000 5.386129 4.935406 7.047689 5.373825 6.476912 2.093587 6.020647 2.694066 4.307013 3.898219 3.895260 3.356628 5.603896 1.080814 3.437180 2.180068 5.064328 6.190593 5.191701 6.303652 4.694278 5.824221 6.402339 0.000000 7.089489 5.981044 9.195424 7.447236 7.900263 3.307338 7.658371 4.535733 5.095093 3.378007 5.338503 3.777306 7.382209 2.117034 2.181296 1.081084 6.573597 8.229024 6.714775 8.363352 2.720586 7.645387 7.746998 2.535812 0.000000 5.563289 2.598227 5.208165 5.905118 6.761955 4.895573 4.603505 4.711729 5.502741 6.040524 5.069401 5.373428 3.411287 5.157787 6.228810 5.826952 2.135692 3.858130 1.082148 3.417519 7.295172 2.172344 4.738361 5.160825 6.348409 0.000000 5.477040 5.200875 2.583587 4.910946 6.730507 6.854389 4.591186 5.826102 7.228607 8.777150 6.136246 7.619197 3.405157 7.405193 9.199358 8.587721 3.846409 2.134834 3.416259 1.082299 10.571348 2.169470 5.353177 7.035152 9.203627 4.328507 0.000000 8.063943 7.106133 10.797537 8.755577 8.442382 4.661625 8.728496 5.995667 5.504488 3.167878 6.294053 4.290181 8.812826 4.074690 2.132917 2.782540 8.059954 9.907068 8.498243 10.293682 1.093945 9.631188 8.555042 4.886476 2.704431 8.124065 11.236668 0.000000 8.001292 6.261163 10.403485 8.791985 8.497736 4.656111 8.327004 5.984179 5.464106 3.133148 6.264733 4.261453 8.244863 4.096052 2.130422 2.816953 7.281923 9.367547 7.580904 9.634071 1.094612 8.800228 8.067436 4.918590 2.770148 7.041660 10.615443 1.759186 0.000000 7.581189 6.383259 10.418357 8.528014 7.780187 4.699267 8.066670 5.963793 4.860406 2.530894 5.918120 3.866285 8.290857 4.558501 2.144078 3.433403 7.530529 9.527299 8.125974 10.035601 1.089020 9.386011 7.701485 5.557944 3.780131 7.760363 11.052301 1.782375 1.780458 0.000000 6.284873 4.504162 4.497353 6.089588 7.623144 6.375728 5.308475 5.775446 7.125134 8.058036 6.291040 7.154217 3.885274 6.609047 8.231148 7.565126 3.364255 3.370818 2.145397 2.145026 9.429980 1.082720 5.801713 6.253325 8.012473 2.502511 2.498531 10.139963 9.237574 9.990374 0.000000 C12H9F2N5O2S 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1551,-1.9461,.0688;-.3286,1.1443,-1.6849;-4.2442,-.269,.5124;-1.8119,-1.8611,1.3689;-1.0039,-3.2249,-.6194;1.9499,.0405,.9213;-2.0114,-.9508,-.9909;.6877,-.345,1.2201;1.4317,-1.4151,-.6668;3.6152,-.3993,-.7334;.4679,-1.1995,.2341;2.3958,-.605,-.2198;-2.2663,.3907,-.5897;2.7343,.9317,1.5917;4.3965,.4662,-.1;3.975,1.1533,1.0795;-1.4211,1.4453,-.9424;-3.3892,.7188,.171;-1.6577,2.756,-.5767;-3.6615,2.0141,.5736;5.7631,.731,-.6434;-2.787,3.0306,.1938;-1.6354,-1.0404,-1.9342;2.317,1.396,2.474;4.641,1.8513,1.5673;-.9687,3.5318,-.8841;-4.5467,2.2128,1.1638;6.5161,.539,.1265;5.8529,1.7855,-.9228;5.968,.1101,-1.5144;-2.9894,4.0498,.4982; 0.4835637 0.1874508 0.1556852 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06534102508 -1485.06534102503 0.000000000053 -1485.06534103 2 1.480547873199e+03 -7.552898316327e+03 2.556343867625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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 4.6665 265.69 0.0056 0.000 82 84 0.18228 83 84 0.67240 -1484.89384852 2 Singlet-A 4.6958 264.03 0.0776 0.000 79 84 0.11483 82 84 0.66071 83 84 -0.18090 3 Singlet-A 4.8886 253.62 0.0127 0.000 79 84 0.63394 79 85 -0.13269 81 84 0.23847 82 84 -0.11367 4 Singlet-A 4.9158 252.22 0.0623 0.000 79 84 -0.22287 80 84 -0.23318 80 85 0.13017 81 84 0.58955 5 Singlet-A 5.0583 245.11 0.0397 0.000 80 84 0.53747 81 84 0.23730 81 85 -0.26699 81 86 0.11859 82 85 0.16174 83 85 0.10713 6 Singlet-A 5.1317 241.60 0.0036 0.000 82 87 -0.30679 83 85 0.54076 83 86 0.28802 7 Singlet-A 5.2775 234.93 0.2081 0.000 80 84 -0.16728 82 85 0.66909 8 Singlet-A 5.4091 229.21 0.0054 0.000 82 87 -0.21390 83 85 -0.39836 83 86 0.52232 9 Singlet-A 5.6439 219.68 0.1094 0.000 79 85 -0.34314 79 86 0.16072 80 84 -0.11294 80 85 -0.20914 81 85 -0.32963 82 86 0.39988 10 Singlet-A 5.6808 218.25 0.0396 0.000 79 84 0.10885 79 85 0.51063 79 86 -0.21434 80 85 -0.10408 81 85 -0.24705 82 86 0.26932 PT10880.800S 2022-06-14T18:45:24.000 -89.10171 -24.71381 -24.70990 -19.15394 -19.15293 -14.44900 -14.38051 -14.37941 -14.34258 -14.34100 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24743 -10.20447 -10.20059 -10.19403 -10.19334 -10.17049 -8.16305 -6.12564 -6.12553 -6.12429 -1.25285 -1.24979 -1.15979 -1.13265 -1.04861 -0.98676 -0.97194 -0.96375 -0.88339 -0.87833 -0.82202 -0.78046 -0.77494 -0.75589 -0.71931 -0.69093 -0.66114 -0.65408 -0.65217 -0.62723 -0.58811 -0.58493 -0.56420 -0.55604 -0.54980 -0.54270 -0.52570 -0.52006 -0.51084 -0.49630 -0.49139 -0.49083 -0.48543 -0.47689 -0.45879 -0.45825 -0.43950 -0.41402 -0.41121 -0.40756 -0.39579 -0.39345 -0.39079 -0.38925 -0.38423 -0.38061 -0.37837 -0.36356 -0.35236 -0.34904 -0.33580 -0.32807 -0.30264 -0.28999 -0.28123 -0.27068 -0.26841 -0.07756 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00887 0.01531 0.02519 0.02864 0.02907 0.03267 0.04221 0.04458 0.04828 0.05176 0.05327 0.05958 0.06128 0.06574 0.06833 0.06973 0.07283 0.07699 0.08277 0.08657 0.08871 0.09351 0.09600 0.09725 0.10197 0.10616 0.10878 0.11167 0.11725 0.12191 0.12798 0.12951 0.13637 0.14217 0.14422 0.14608 0.14805 0.15042 0.15598 0.15621 0.15753 0.16066 0.16558 0.17404 0.17655 0.17990 0.18334 0.18694 0.19287 0.19651 0.20015 0.20084 0.20376 0.20537 0.20815 0.21075 0.21227 0.21372 0.21484 0.22063 0.22464 0.22762 0.22872 0.23550 0.23721 0.23878 0.24130 0.24269 0.24825 0.24942 0.25779 0.26029 0.26179 0.26358 0.26715 0.26831 0.27263 0.27433 0.28138 0.28357 0.28822 0.28955 0.29327 0.29976 0.30402 0.30778 0.31215 0.31423 0.32176 0.32560 0.32776 0.33495 0.33910 0.34579 0.34892 0.35489 0.35800 0.36151 0.36618 0.36908 0.37183 0.38010 0.38802 0.39154 0.39536 0.39951 0.40243 0.41157 0.41643 0.42207 0.42979 0.43542 0.44331 0.44594 0.45872 0.46271 0.46672 0.47176 0.47991 0.48480 0.49230 0.49957 0.51271 0.52402 0.52467 0.52997 0.54012 0.54490 0.55568 0.55826 0.57282 0.57731 0.58050 0.58608 0.59146 0.60264 0.60803 0.61374 0.63025 0.63537 0.64242 0.65628 0.66756 0.66863 0.67234 0.67731 0.68179 0.69425 0.69958 0.70379 0.71166 0.71800 0.72032 0.72479 0.74187 0.75452 0.76114 0.77224 0.77809 0.78963 0.79961 0.80632 0.81229 0.81698 0.82314 0.82655 0.83253 0.84339 0.84873 0.85769 0.86121 0.87565 0.87876 0.89195 0.90340 0.91539 0.91753 0.92245 0.92939 0.93353 0.94299 0.95274 0.95487 0.96629 0.96944 0.97299 0.98364 0.98859 1.00092 1.00726 1.00837 1.01704 1.01930 1.02588 1.03449 1.04385 1.05178 1.05631 1.06721 1.07754 1.08516 1.09630 1.10109 1.10643 1.14270 1.15070 1.15409 1.15788 1.17017 1.18327 1.18883 1.19976 1.21084 1.21914 1.22423 1.23680 1.25638 1.26377 1.28312 1.28869 1.30022 1.33791 1.35316 1.37101 1.37182 1.38737 1.41781 1.42691 1.44019 1.45064 1.45589 1.45877 1.47077 1.47599 1.48494 1.49899 1.51915 1.52688 1.53331 1.53896 1.54384 1.54581 1.55728 1.56054 1.57227 1.59202 1.59501 1.60423 1.60682 1.61742 1.63042 1.64796 1.66362 1.67527 1.68115 1.69139 1.70744 1.71286 1.72855 1.73543 1.75150 1.76015 1.77995 1.78545 1.79104 1.80891 1.81850 1.83559 1.84750 1.85088 1.87193 1.88161 1.89479 1.89910 1.90446 1.91661 1.92454 1.95987 1.96658 1.96845 1.98582 1.98944 1.99494 1.99976 2.00751 2.01418 2.03409 2.04745 2.09329 2.10552 2.10806 2.12432 2.13297 2.14586 2.16949 2.17820 2.19586 2.20328 2.20845 2.26922 2.27610 2.28608 2.29914 2.32377 2.32711 2.34375 2.37052 2.38580 2.43877 2.44919 2.46573 2.47275 2.48077 2.50257 2.51135 2.51956 2.54826 2.55917 2.56778 2.60986 2.63704 2.64456 2.64930 2.66462 2.67625 2.68262 2.68590 2.69066 2.70224 2.70613 2.72632 2.73756 2.74003 2.75192 2.76183 2.77177 2.78067 2.78795 2.78962 2.79542 2.80984 2.81236 2.82634 2.83462 2.85146 2.85816 2.86987 2.88319 2.88565 2.88644 2.91203 2.92334 2.93384 2.93730 2.96900 2.97900 2.97993 2.99001 3.00421 3.03395 3.07978 3.09636 3.10278 3.11602 3.12329 3.14458 3.15541 3.19777 3.21253 3.30520 3.32902 3.33673 3.35204 3.43538 3.48608 3.49285 3.52698 3.54626 3.55145 3.58830 3.61521 3.62996 3.64862 3.73768 3.77412 3.77995 3.78360 3.78808 3.80064 3.82094 3.86903 3.88020 3.90860 3.93564 3.95532 3.96301 3.96756 3.98232 3.98914 4.01009 4.05297 4.08109 4.10403 4.11643 4.12764 4.17100 4.31085 4.31539 4.42912 4.43578 4.66734 4.68542 4.78206 4.82157 4.87153 4.92189 5.03071 5.06252 5.07093 5.08593 5.12342 5.20428 5.29336 5.31906 5.40435 6.33488 6.39345 6.46090 6.48690 6.72043 6.79926 8.19940 17.36025 17.42832 17.55444 23.51200 23.74295 23.84094 23.87254 23.89008 23.89410 23.94603 23.98097 24.02587 24.07309 24.14075 24.17197 35.45791 35.53235 35.55604 35.66264 35.71511 49.85850 49.90773 66.79996 66.81012 189.31470 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030586 -0.081461 -0.165717 -0.246849 -0.227967 0.109248 -0.572508 0.163406 -0.028324 -0.155131 -1.084241 -0.079306 1.024842 -0.019570 0.220051 -0.097972 -0.609825 -0.699974 0.201661 0.173484 -0.473230 -0.309158 0.386468 0.212464 0.199814 0.182692 0.182377 0.197454 0.201470 0.174638 0.190578 -0.00000 7.7663 14.0688 1.8554 16.1768 -99.8355 -136.0786 -132.6110 -2.3034 18.2568 4.3356 23.0062 -13.2369 -9.7693 -2.3034 18.2568 4.3356 177.6525 119.3396 -3.7727 -7.1382 120.2318 39.2709 1.2740 15.8901 20.2747 -13.6278 -5224.3814 -2126.9924 -691.3737 167.9307 64.4533 -102.4236 -38.6079 61.9733 35.9015 -1279.2805 -1129.2223 -481.1725 82.2427 0.2484 44.1136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum flumetsulam CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.065341 RMSD=9.524e-10 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.8727999516 -1.9158436973 -0.6573967945 0 -0.5217524162 1.6927875634 -1.0623856046 0 -4.073796289 -0.9589200485 0.5216069857 0 -1.4258242925 -2.4314352567 0.5904630946 0 -0.6453532331 -2.7925486344 -1.8026076712 0 2.0662519008 -0.038799981 0.8099259885 0 -1.9128688303 -0.7047059353 -1.203536907 0 0.8802719649 -0.6695358246 0.9730909278 0 1.5748098469 -0.8109446848 -1.2078425157 0 3.6268703789 0.4221093735 -0.9384591655 0 0.67102279 -1.0909545018 -0.2635722488 0 2.4821296137 -0.123270525 -0.5082526186 0 -2.2732161141 0.3280581844 -0.2929713614 0 2.8053308739 0.6121723761 1.7527841432 0 4.3625329668 1.0637591137 -0.0395971527 0 3.9696672024 1.1743258707 1.3294189869 0 -1.5750750879 1.5360070933 -0.2249725459 0 -3.3580282252 0.1848702624 0.5730134558 0 -1.9169495625 2.5568545846 0.6402346429 0 -3.7306376164 1.1727891187 1.4671054335 0 5.6445293756 1.6936458558 -0.4786348628 0 -3.0016711447 2.3603390138 1.494067262 0 -1.6083594321 -0.369016044 -2.1166292705 0 2.4155353941 0.6365616194 2.7605657712 0 4.5965973386 1.7054401991 2.0319996929 0 -1.3407337776 3.472827831 0.6439283237 0 -4.5802392332 1.0089094732 2.117252894 0 6.4742226287 1.3146223273 0.1252404931 0 5.599985502 2.7754730866 -0.3178860755 0 5.8411954022 1.4949116026 -1.53115125 0 -3.2841940288 3.1439098239 2.1857892175 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8728,-1.9158,-.6574;-.5218,1.6928,-1.0624;-4.0738,-.9589,.5216;-1.4258,-2.4314,.5905;-.6454,-2.7925,-1.8026;2.0663,-.0388,.8099;-1.9129,-.7047,-1.2035;.8803,-.6695,.9731;1.5748,-.8109,-1.2078;3.6269,.4221,-.9385;.671,-1.091,-.2636;2.4821,-.1233,-.5083;-2.2732,.3281,-.293;2.8053,.6122,1.7528;4.3625,1.0638,-.0396;3.9697,1.1743,1.3294;-1.5751,1.536,-.225;-3.358,.1849,.573;-1.9169,2.5569,.6402;-3.7306,1.1728,1.4671;5.6445,1.6936,-.4786;-3.0017,2.3603,1.4941;-1.6084,-.369,-2.1166;2.4155,.6366,2.7606;4.5966,1.7054,2.032;-1.3407,3.4728,.6439;-4.5802,1.0089,2.1173;6.4742,1.3146,.1252;5.6,2.7755,-.3179;5.8412,1.4949,-1.5312;-3.2842,3.1439,2.1858; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flumetsulam CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1079 A 947 A 947 1389 1079 83 83 2030.9705772544 31 31 31 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 -0.0326342087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.648215 0.000000 3.542899 4.707186 0.000000 1.459049 4.534145 3.030643 0.000000 1.460086 4.547686 4.529723 2.542897 0.000000 3.783432 3.633416 6.215299 4.238805 4.664897 0.000000 1.687266 2.775447 2.776752 2.537172 2.514870 4.508976 0.000000 2.699080 3.418978 4.983008 2.927247 3.813033 1.353144 3.541268 0.000000 2.741275 3.268854 5.909285 3.855347 3.034736 2.215652 3.489299 2.293218 0.000000 5.078588 4.340628 7.958599 6.000837 5.415965 2.388476 5.659389 3.519874 2.409137 0.000000 1.794137 3.132098 4.811159 2.631166 2.645165 2.050876 2.776548 1.323146 1.336743 3.388491 0.000000 3.806720 3.553651 6.688728 4.669786 4.310632 1.384805 4.487482 2.249163 1.336245 1.339010 2.067943 0.000000 2.670031 2.349917 2.358377 3.018830 3.829768 4.492433 1.423229 3.541553 4.116020 5.936036 3.268487 4.781564 0.000000 5.072325 4.490255 7.162857 5.340151 6.011668 1.363446 5.721487 2.440604 3.507813 2.820256 3.394349 2.399505 5.482470 0.000000 6.055445 5.029713 8.693551 6.791056 6.561878 2.685188 6.622907 4.019451 3.556784 1.326977 4.280211 2.272574 6.681214 2.416907 0.000000 6.078328 5.114918 8.360658 6.531378 6.844275 2.316147 6.674643 3.615406 4.014267 2.413837 4.306991 2.696954 6.505529 1.360490 1.428557 0.000000 3.549008 1.354743 3.609107 4.053123 4.699969 4.100036 2.468297 3.511197 4.049196 5.367501 3.456497 4.392535 1.396841 4.894175 5.959243 5.769845 0.000000 3.478975 3.604553 1.350268 3.252502 4.676238 5.434057 2.456820 4.342034 5.338163 7.150499 4.308231 5.947397 1.395439 6.289789 7.794537 7.432785 2.375137 0.000000 4.772748 2.364763 4.126346 5.012656 6.016689 4.757322 3.746637 4.283087 5.191324 6.146816 4.563001 5.277688 2.442403 5.226805 6.490255 6.085936 1.381156 2.776245 0.000000 4.713852 4.118940 2.357098 4.367047 5.994490 5.958503 3.736523 4.989860 6.264050 7.777094 5.243510 6.646825 2.436292 6.566185 8.232949 7.701536 2.764327 1.383554 2.426688 0.000000 7.452245 6.193852 10.123361 8.255251 7.838461 4.179214 7.961899 5.512738 4.833977 2.428825 5.704035 3.647305 8.036790 3.769597 1.494331 2.518713 7.225779 9.188493 7.692396 9.589106 0.000000 5.238953 3.623682 3.621134 5.124538 6.555345 5.648696 4.225761 4.951872 6.188823 7.321986 5.337547 6.344263 2.802556 6.069950 7.633135 7.073422 2.381134 2.389141 1.394371 1.393698 8.893414 0.000000 2.250130 2.557964 3.658778 3.408114 2.626690 4.709197 1.019388 3.978689 3.339725 5.424168 3.024996 4.402200 2.062444 5.951114 6.482165 6.735840 2.684881 3.256119 4.031903 4.441214 7.716346 4.735803 0.000000 5.386129 4.935406 7.047689 5.373825 6.476912 2.093587 6.020647 2.694066 4.307013 3.898219 3.895260 3.356628 5.603896 1.080814 3.437180 2.180068 5.064328 6.190593 5.191701 6.303652 4.694278 5.824221 6.402339 0.000000 7.089489 5.981044 9.195424 7.447236 7.900263 3.307338 7.658371 4.535733 5.095093 3.378007 5.338503 3.777306 7.382209 2.117034 2.181296 1.081084 6.573597 8.229024 6.714775 8.363352 2.720586 7.645387 7.746998 2.535812 0.000000 5.563289 2.598227 5.208165 5.905118 6.761955 4.895573 4.603505 4.711729 5.502741 6.040524 5.069401 5.373428 3.411287 5.157787 6.228810 5.826952 2.135692 3.858130 1.082148 3.417519 7.295172 2.172344 4.738361 5.160825 6.348409 0.000000 5.477040 5.200875 2.583587 4.910946 6.730507 6.854389 4.591186 5.826102 7.228607 8.777150 6.136246 7.619197 3.405157 7.405193 9.199358 8.587721 3.846409 2.134834 3.416259 1.082299 10.571348 2.169470 5.353177 7.035152 9.203627 4.328507 0.000000 8.063943 7.106133 10.797537 8.755577 8.442382 4.661625 8.728496 5.995667 5.504488 3.167878 6.294053 4.290181 8.812826 4.074690 2.132917 2.782540 8.059954 9.907068 8.498243 10.293682 1.093945 9.631188 8.555042 4.886476 2.704431 8.124065 11.236668 0.000000 8.001292 6.261163 10.403485 8.791985 8.497736 4.656111 8.327004 5.984179 5.464106 3.133148 6.264733 4.261453 8.244863 4.096052 2.130422 2.816953 7.281923 9.367547 7.580904 9.634071 1.094612 8.800228 8.067436 4.918590 2.770148 7.041660 10.615443 1.759186 0.000000 7.581189 6.383259 10.418357 8.528014 7.780187 4.699267 8.066670 5.963793 4.860406 2.530894 5.918120 3.866285 8.290857 4.558501 2.144078 3.433403 7.530529 9.527299 8.125974 10.035601 1.089020 9.386011 7.701485 5.557944 3.780131 7.760363 11.052301 1.782375 1.780458 0.000000 6.284873 4.504162 4.497353 6.089588 7.623144 6.375728 5.308475 5.775446 7.125134 8.058036 6.291040 7.154217 3.885274 6.609047 8.231148 7.565126 3.364255 3.370818 2.145397 2.145026 9.429980 1.082720 5.801713 6.253325 8.012473 2.502511 2.498531 10.139963 9.237574 9.990374 0.000000 C12H9F2N5O2S 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1551,-1.9461,.0688;-.3286,1.1443,-1.6849;-4.2442,-.269,.5124;-1.8119,-1.8611,1.3689;-1.0039,-3.2249,-.6194;1.9499,.0405,.9213;-2.0114,-.9508,-.9909;.6877,-.345,1.2201;1.4317,-1.4151,-.6668;3.6152,-.3993,-.7334;.4679,-1.1995,.2341;2.3958,-.605,-.2198;-2.2663,.3907,-.5897;2.7343,.9317,1.5917;4.3965,.4662,-.1;3.975,1.1533,1.0795;-1.4211,1.4453,-.9424;-3.3892,.7188,.171;-1.6577,2.756,-.5767;-3.6615,2.0141,.5736;5.7631,.731,-.6434;-2.787,3.0306,.1938;-1.6354,-1.0404,-1.9342;2.317,1.396,2.474;4.641,1.8513,1.5673;-.9687,3.5318,-.8841;-4.5467,2.2128,1.1638;6.5161,.539,.1265;5.8529,1.7855,-.9228;5.968,.1101,-1.5144;-2.9894,4.0498,.4982; 0.4835637 0.1874508 0.1556852 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= 947 RedAO= T EigKep= 1.59D-06 NBF= 947 NBsUse= 945 1.00D-06 EigRej= 8.16D-07 NBFU= 945 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= 1060 1060 1060 1060 1060 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06824593027 -1485.18935048518 -0.121104554903 -1485.18604639956 0.003304085619 -1485.19204281741 -0.005996417854 -1485.19217154494 -0.000128727529 -1485.19218476941 -0.000013224464 -1485.19218670782 -0.000001938419 -1485.19218688959 -0.000000181763 -1485.19218691367 -0.000000024078 -1485.19218691585 -0.000000002180 -1485.19218691602 -0.000000000171 -1485.19218691606 -0.000000000041 -1485.19218691595 0.000000000103 -1485.19218692 13 1.480006978313e+03 -7.553409794323e+03 2.557269394616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322274175 LenY= 11321108855 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. PT12332.100S 2022-06-14T19:11:08.000 -89.08027 -24.71275 -24.70905 -19.15129 -19.14997 -14.44577 -14.37767 -14.37604 -14.34006 -14.33752 -10.29571 -10.28140 -10.28083 -10.27744 -10.25440 -10.25357 -10.24384 -10.20186 -10.19801 -10.19116 -10.19053 -10.16889 -8.13550 -6.09904 -6.09778 -6.09765 -1.24899 -1.24608 -1.14483 -1.12587 -1.03676 -0.98203 -0.96587 -0.95863 -0.87939 -0.87346 -0.81806 -0.77572 -0.77186 -0.75202 -0.71416 -0.68662 -0.65627 -0.65114 -0.64879 -0.62247 -0.58452 -0.58010 -0.56062 -0.55185 -0.54480 -0.53883 -0.52218 -0.51412 -0.50822 -0.49410 -0.48832 -0.48727 -0.48404 -0.47316 -0.45727 -0.45612 -0.43853 -0.41196 -0.40930 -0.40535 -0.39473 -0.39140 -0.38843 -0.38704 -0.38211 -0.37914 -0.37685 -0.36208 -0.35087 -0.34792 -0.33452 -0.32572 -0.30104 -0.28775 -0.27947 -0.26863 -0.26668 -0.07679 -0.05260 -0.03913 -0.02425 -0.01375 -0.00443 0.00804 0.01432 0.02445 0.02771 0.02804 0.03299 0.04181 0.04333 0.04699 0.05152 0.05260 0.06013 0.06058 0.06547 0.06797 0.06872 0.07186 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1.19915 1.20724 1.21499 1.21740 1.22275 1.22693 1.23673 1.23826 1.24399 1.25015 1.25578 1.26026 1.26380 1.27618 1.27912 1.28175 1.28594 1.29558 1.29891 1.30691 1.31175 1.31870 1.32207 1.32742 1.33133 1.33883 1.34066 1.34752 1.35021 1.36115 1.36403 1.36732 1.37557 1.38110 1.39155 1.39587 1.40107 1.40901 1.41247 1.41767 1.42323 1.42709 1.43348 1.43921 1.44261 1.44564 1.45345 1.46179 1.47272 1.47652 1.48523 1.49130 1.49558 1.49828 1.50318 1.51287 1.51858 1.53418 1.53638 1.54154 1.54573 1.54845 1.55912 1.56277 1.57240 1.57306 1.58620 1.59452 1.59728 1.60151 1.60967 1.62613 1.63664 1.64788 1.65110 1.65985 1.67892 1.69035 1.69713 1.70144 1.71089 1.71892 1.72169 1.72450 1.73686 1.74251 1.74962 1.75852 1.76404 1.78501 1.79292 1.80798 1.81265 1.84536 1.85300 1.85572 1.86989 1.87334 1.87830 1.88232 1.90016 1.91144 1.92651 1.93145 1.94309 1.95638 1.96866 1.96916 1.98254 1.99027 2.00324 2.00724 2.02304 2.02873 2.04365 2.04647 2.06651 2.07065 2.07736 2.08297 2.08665 2.09847 2.10188 2.11467 2.11772 2.12074 2.13114 2.14253 2.16618 2.18562 2.19060 2.19419 2.20189 2.22292 2.23963 2.24126 2.25945 2.26518 2.28680 2.30573 2.30744 2.32075 2.33263 2.34775 2.35241 2.36821 2.37289 2.38043 2.40295 2.40899 2.42738 2.43442 2.43814 2.46237 2.48284 2.49291 2.50141 2.52108 2.53181 2.55363 2.55692 2.57559 2.58381 2.59293 2.60086 2.62418 2.63295 2.64424 2.65424 2.67227 2.69147 2.70094 2.71069 2.71766 2.73877 2.75499 2.75813 2.76649 2.77684 2.78989 2.79727 2.79923 2.80755 2.81065 2.81531 2.81622 2.82849 2.83880 2.84185 2.85108 2.85895 2.87349 2.88130 2.88944 2.90441 2.91641 2.92461 2.93059 2.93734 2.94048 2.94540 2.95328 2.95704 2.97156 2.97856 3.00523 3.00922 3.01509 3.02232 3.04045 3.04765 3.06390 3.07196 3.08746 3.10436 3.11367 3.12865 3.15374 3.15871 3.16297 3.17939 3.18814 3.19237 3.20099 3.22099 3.23825 3.24445 3.24621 3.25537 3.26066 3.26866 3.27307 3.29007 3.29892 3.30682 3.31791 3.32265 3.33750 3.34841 3.35193 3.35908 3.37160 3.38144 3.38679 3.40258 3.40905 3.41211 3.41540 3.43242 3.44122 3.45743 3.46786 3.47214 3.47850 3.49022 3.49974 3.50630 3.51204 3.52369 3.53195 3.54288 3.55612 3.57291 3.57944 3.58763 3.59948 3.60992 3.61258 3.62907 3.63960 3.64885 3.66785 3.67533 3.68781 3.70055 3.70463 3.70811 3.72589 3.73040 3.74606 3.74893 3.75714 3.77601 3.78725 3.79577 3.80294 3.81391 3.82180 3.83122 3.84250 3.84987 3.87897 3.90915 3.91880 3.93628 3.95479 3.96700 3.98991 3.99764 3.99937 4.01728 4.02623 4.05898 4.08275 4.09250 4.11614 4.12945 4.14216 4.15322 4.15504 4.17084 4.17681 4.18420 4.20052 4.21321 4.21674 4.22676 4.23686 4.25361 4.25877 4.27399 4.28211 4.28585 4.29324 4.30710 4.30845 4.32136 4.32826 4.33399 4.34129 4.34821 4.36256 4.36858 4.39525 4.39859 4.40677 4.41561 4.41899 4.42408 4.46029 4.46923 4.47404 4.48604 4.48653 4.50035 4.51534 4.52177 4.54308 4.56304 4.57783 4.59246 4.61751 4.62301 4.63636 4.64617 4.65876 4.68094 4.69983 4.71329 4.73191 4.74089 4.75199 4.76013 4.76885 4.77662 4.80950 4.81525 4.82192 4.83157 4.84683 4.85518 4.86776 4.89408 4.91541 4.92133 4.94763 4.95078 4.95978 4.96468 4.98882 5.01524 5.02481 5.02787 5.04158 5.04468 5.06410 5.07916 5.10979 5.11544 5.13224 5.14246 5.16079 5.19689 5.21210 5.22804 5.24526 5.27149 5.29827 5.30392 5.30694 5.30891 5.32127 5.32599 5.36415 5.37051 5.39326 5.45139 5.46898 5.47364 5.49972 5.63353 5.64807 5.69435 5.70769 5.72463 5.74528 5.75953 5.76797 5.81817 5.86049 5.90703 5.91551 5.93837 5.94923 5.96050 5.98695 6.06554 6.08296 6.10450 6.11589 6.22986 6.43127 6.47266 6.48518 6.50065 6.53474 6.56783 6.62043 6.62118 6.64427 6.64764 6.66936 6.72416 6.74221 6.74896 6.75459 6.76184 6.84993 6.87172 6.89315 6.90001 6.92713 6.94400 6.95507 7.08070 7.08807 7.11875 7.12635 7.15476 7.17059 7.23901 7.25271 7.25987 7.26741 7.29044 7.29350 7.30431 7.31231 7.32821 7.33187 7.34517 7.36980 7.39706 7.41446 7.42816 7.44999 7.45882 7.46885 7.49091 7.49704 7.51514 7.53185 7.58723 7.59220 7.60169 7.61471 7.63883 7.66553 7.69618 7.73237 7.74071 7.75392 7.78524 7.83191 7.86124 7.92344 7.95273 7.96233 7.97800 8.00432 8.05256 8.06664 8.06770 8.14628 8.16528 8.21799 8.24076 8.25916 8.30481 8.31912 8.37945 8.38128 8.50240 8.50527 8.58231 8.87045 8.90954 9.18468 9.35914 10.16657 10.33573 10.36985 10.42387 10.47253 10.48489 10.50114 10.53878 10.54582 10.59239 10.62063 10.64894 10.70305 10.73379 10.77633 10.89960 10.92559 10.95592 11.09872 11.13873 11.22691 11.32766 11.48671 11.69289 12.22725 14.32321 14.34744 14.35274 14.38242 14.44164 14.46614 14.48511 14.51029 14.63200 14.77116 17.84822 17.93914 18.22098 19.33202 19.35652 19.36071 19.38122 19.39030 19.41193 19.48816 19.49961 19.74321 19.76078 24.07796 24.38425 24.53938 24.94116 25.00734 25.01857 25.09858 25.23899 25.36757 25.42792 25.64204 25.79504 35.92353 36.17907 36.22496 36.31263 36.36805 50.06953 50.17226 67.03071 67.04322 190.24030 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 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.843365 -0.517649 -0.563642 -0.583987 -0.542426 -0.793401 -0.825862 -0.368470 -0.970873 -1.052501 0.819588 1.347766 1.044083 0.138545 0.697427 -0.092216 0.332480 0.447021 -0.296660 -0.390184 -0.430695 0.041498 0.290308 0.212875 0.165820 0.173337 0.172216 0.188829 0.191637 0.157692 0.164079 -0.00000 7.5437 13.6239 1.7473 15.6707 -99.0964 -135.2835 -131.4461 -1.6243 17.8511 4.3388 22.8456 -13.3415 -9.5041 -1.6243 17.8511 4.3388 172.2711 112.0453 -3.8116 -7.2812 115.3588 38.1230 0.0954 14.3233 19.0557 -13.3246 -5207.5154 -2111.1585 -686.5985 174.5598 62.0222 -93.1098 -35.5631 60.2178 33.8452 -1278.2455 -1124.2864 -477.5695 79.1425 0.5829 46.0149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Single Point flumetsulam CONF11water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.1921869 RMSD=1.718e-09 Dipole=2.4359324,4.9981039,2.6639558 Quadrupole=18.883865,-12.9564064,-5.9274586,-2.360556,10.6471306,2.7707166 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.8727999516 -1.9158436973 -0.6573967945 0 -0.5217524162 1.6927875634 -1.0623856046 0 -4.073796289 -0.9589200485 0.5216069857 0 -1.4258242925 -2.4314352567 0.5904630946 0 -0.6453532331 -2.7925486344 -1.8026076712 0 2.0662519008 -0.038799981 0.8099259885 0 -1.9128688303 -0.7047059353 -1.203536907 0 0.8802719649 -0.6695358246 0.9730909278 0 1.5748098469 -0.8109446848 -1.2078425157 0 3.6268703789 0.4221093735 -0.9384591655 0 0.67102279 -1.0909545018 -0.2635722488 0 2.4821296137 -0.123270525 -0.5082526186 0 -2.2732161141 0.3280581844 -0.2929713614 0 2.8053308739 0.6121723761 1.7527841432 0 4.3625329668 1.0637591137 -0.0395971527 0 3.9696672024 1.1743258707 1.3294189869 0 -1.5750750879 1.5360070933 -0.2249725459 0 -3.3580282252 0.1848702624 0.5730134558 0 -1.9169495625 2.5568545846 0.6402346429 0 -3.7306376164 1.1727891187 1.4671054335 0 5.6445293756 1.6936458558 -0.4786348628 0 -3.0016711447 2.3603390138 1.494067262 0 -1.6083594321 -0.369016044 -2.1166292705 0 2.4155353941 0.6365616194 2.7605657712 0 4.5965973386 1.7054401991 2.0319996929 0 -1.3407337776 3.472827831 0.6439283237 0 -4.5802392332 1.0089094732 2.117252894 0 6.4742226287 1.3146223273 0.1252404931 0 5.599985502 2.7754730866 -0.3178860755 0 5.8411954022 1.4949116026 -1.53115125 0 -3.2841940288 3.1439098239 2.1857892175