Gaussian 16 GINC-GARGANTA APULGAR Optimization thifluzamide CONF19 gas EM64L-G16RevC.01 20-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 127 127 668 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H6Br2F6N2O2S)] C1[X(C13H6Br2F6N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 522.0147191999997 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8037,2.6642,1.2901;.3621,-2.5806,-.8058;-4.1265,.8789,-.9269;-2.2552,-.5047,3.0585;-3.9431,-1.8361,3.004;-2.2315,-2.2234,1.7604;4.5821,.0179,-3.075;6.4679,.4903,-2.1454;4.865,1.9284,-2.1465;4.7855,.1135,-.8624;-1.3582,.2283,-1.596;-.596,.0377,.5274;-4.9689,-.2368,1.1965;-2.9768,.1029,.0825;-3.632,-.441,1.1537;.7554,.0613,.1604;-1.579,.1206,-.4144;-5.3749,.4498,.1752;1.5555,1.1704,.4358;1.353,-1.0294,-.4751;3.4406,.1167,-.555;-3.0207,-1.2665,2.2494;2.8977,1.2077,.0966;2.6861,-1.0037,-.8487;-6.793,.8398,-.0497;5.1612,.6334,-2.0468;-.8218,.1935,1.4967;3.5096,2.0663,.3342;3.1431,-1.8536,-1.3358;-7.4043,.4333,.752;-6.9109,1.9235,-.0602;-7.1669,.4579,-.9997; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4199839/Gau-25049.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4199839/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/thifluzamide/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 thifluzamide CONF19 gas 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 79 79 32 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 23 24 25 25 25 19 20 14 18 22 22 22 26 26 26 21 26 17 16 17 27 15 18 15 17 22 19 20 25 23 24 23 24 28 29 30 31 32 1.8779 1.8701 1.7155 1.7196 1.3494 1.3208 1.3332 1.331 1.3183 1.3322 1.3796 1.3469 1.2068 1.4006 1.364 1.0073 1.353 1.296 1.3684 1.4836 1.5019 1.395 1.3966 1.4878 1.3848 1.3847 1.382 1.3823 1.0808 1.081 1.087 1.0902 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 16 16 17 15 3 3 15 13 13 14 12 12 19 11 11 12 3 3 13 1 1 16 2 2 16 10 10 23 4 4 4 5 5 6 19 19 21 20 20 21 18 18 18 30 30 31 7 7 7 8 8 9 3 10 12 12 12 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 17 27 27 18 15 17 17 14 22 22 19 20 20 12 14 14 13 25 25 16 23 23 16 24 24 23 24 24 5 6 15 6 15 15 21 28 28 21 29 29 30 31 32 31 32 32 8 9 10 9 10 10 89.8051 117.8335 120.8918 117.7691 119.5674 111.3796 108.6315 115.4005 135.8954 115.9711 117.5149 126.4876 121.0053 121.257 117.7313 123.344 120.0909 116.5517 114.1932 121.9866 123.8196 119.5122 118.5523 121.9355 120.1032 118.5414 121.3425 119.3328 118.8789 121.707 107.2842 106.8169 110.9792 108.2612 111.6886 111.5802 118.358 121.0847 120.5573 118.8989 120.9294 120.1471 109.059 111.4111 111.5222 108.5397 108.595 107.627 108.8637 107.1579 112.3041 108.6812 107.4769 112.2709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 26 26 21 21 21 17 17 27 27 16 16 27 27 18 18 15 15 3 3 17 17 3 3 15 15 13 13 13 14 14 14 12 12 20 20 12 12 19 19 3 3 3 13 13 13 1 1 16 16 2 2 16 16 10 10 24 24 10 10 23 23 3 3 3 3 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 14 18 18 21 21 26 26 26 16 16 16 16 17 17 17 17 15 15 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 15 17 13 25 23 24 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 698 A 668 A 1114 698 3803.8218037907 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 668 RedAO= T EigKep= 2.23D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 9.54D-07 NBFU= 665 Berny optimization. local minimum Step number 30 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00096 0.00315 0.00771 0.00836 0.01352 0.01553 0.01761 0.01952 0.02009 0.02067 0.02168 0.02194 0.02237 0.02269 0.02278 0.02306 0.02313 0.02379 0.02849 0.03167 0.03650 0.05142 0.07326 0.07526 0.10180 0.11994 0.15355 0.15506 0.15763 0.15834 0.15968 0.15979 0.16034 0.16119 0.17639 0.18800 0.19713 0.21564 0.22348 0.22962 0.23615 0.24443 0.24559 0.24830 0.24883 0.24998 0.25000 0.25001 0.25010 0.25029 0.25084 0.25464 0.25710 0.26039 0.26711 0.29693 0.31332 0.32428 0.33436 0.33528 0.34077 0.34780 0.34962 0.35173 0.35731 0.35888 0.36322 0.39164 0.41787 0.43456 0.44508 0.44908 0.46039 0.47103 0.48089 0.48594 0.49235 0.50487 0.53606 0.54595 0.56195 0.57708 0.58207 0.58921 0.60195 0.62695 0.64211 0.66392 1.03737 -9.54258650e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.61534 3.59827 3.28691 3.30150 2.59517 2.51692 2.55040 2.54739 2.51528 2.54993 2.65170 2.56192 2.29908 2.66759 2.59897 1.90903 2.58013 2.46548 2.60138 2.82007 2.85401 2.65262 2.65446 2.82659 2.62555 2.62851 2.61929 2.61852 2.04157 2.04190 2.05929 2.06702 2.06452 1.56252 2.04683 2.12410 2.04033 2.07445 1.94382 1.89303 2.03545 2.35394 2.03327 2.04992 2.19973 2.10498 2.12482 2.05324 2.15094 2.10827 2.02390 1.99190 2.12910 2.16214 2.08888 2.06399 2.13032 2.10631 2.05931 2.11707 2.07420 2.07297 2.13397 1.86621 1.85266 1.93511 1.88581 1.96479 1.95354 2.05983 2.12198 2.10126 2.07140 2.11546 2.09619 1.89821 1.93337 1.94566 1.89731 1.90556 1.88304 1.89606 1.86638 1.96246 1.89472 1.88099 1.96152 0.01803 3.12379 -0.01758 3.11372 -1.58611 1.62242 -1.05090 -3.14005 1.05621 1.93223 -1.22787 -0.89020 2.23289 0.02222 -3.10677 2.83862 -0.29036 0.00358 -3.11519 0.01142 -3.11966 -0.01637 3.10017 -3.11276 0.00378 -0.41200 2.71732 2.68163 -0.47223 -1.97994 0.10982 2.23813 1.18692 -3.00650 -0.87819 -0.01137 3.12933 -3.13519 0.00551 -0.04399 3.13217 3.07962 -0.02741 2.97877 -1.22023 0.87685 -0.17413 1.91005 -2.27605 -3.12135 0.00411 0.02112 -3.13660 -3.08611 0.03726 0.02181 -3.13800 -3.09961 0.05792 -0.02741 3.13012 3.07867 -0.04490 0.00642 -3.11715 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 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-0.00002 3.61533 3.59826 3.28689 3.30152 2.59524 2.51691 2.55039 2.54741 2.51529 2.54996 2.65161 2.56191 2.29908 2.66760 2.59895 1.90902 2.58012 2.46550 2.60137 2.82007 2.85401 2.65260 2.65444 2.82658 2.62554 2.62849 2.61930 2.61855 2.04157 2.04190 2.05929 2.06702 2.06452 1.56253 2.04686 2.12411 2.04032 2.07446 1.94383 1.89302 2.03548 2.35392 2.03329 2.04988 2.19976 2.10499 2.12482 2.05324 2.15095 2.10826 2.02391 1.99187 2.12911 2.16215 2.08889 2.06398 2.13032 2.10631 2.05930 2.11708 2.07422 2.07300 2.13393 1.86619 1.85266 1.93511 1.88582 1.96479 1.95355 2.05985 2.12197 2.10125 2.07141 2.11546 2.09618 1.89820 1.93337 1.94564 1.89732 1.90555 1.88305 1.89604 1.86636 1.96249 1.89470 1.88101 1.96153 0.01803 3.12373 -0.01758 3.11375 -1.58622 1.62231 -1.05077 -3.13993 1.05634 1.93227 -1.22785 -0.89019 2.23287 0.02222 -3.10680 2.83865 -0.29037 0.00358 -3.11514 0.01141 -3.11969 -0.01637 3.10012 -3.11268 0.00381 -0.41186 2.71749 2.68168 -0.47215 -1.98005 0.10968 2.23801 1.18685 -3.00661 -0.87827 -0.01140 3.12931 -3.13520 0.00551 -0.04399 3.13219 3.07960 -0.02741 2.97905 -1.21995 0.87715 -0.17383 1.91036 -2.27573 -3.12134 0.00408 0.02112 -3.13665 -3.08610 0.03729 0.02181 -3.13799 -3.09961 0.05796 -0.02741 3.13016 3.07868 -0.04492 0.00643 -3.11717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001061 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.360049e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 23 24 25 25 25 19 20 14 18 22 22 22 26 26 26 21 26 17 16 17 27 15 18 15 17 22 19 20 25 23 24 23 24 28 29 30 31 32 1.9132 1.9041 1.7394 1.7471 1.3733 1.3319 1.3496 1.348 1.331 1.3494 1.4032 1.3557 1.2166 1.4116 1.3753 1.0102 1.3653 1.3047 1.3766 1.4923 1.5103 1.4037 1.4047 1.4958 1.3894 1.3909 1.3861 1.3857 1.0804 1.0805 1.0897 1.0938 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 16 16 17 15 3 3 15 13 13 14 12 12 19 11 11 12 3 3 13 1 1 16 2 2 16 10 10 23 4 4 4 5 5 6 19 19 21 20 20 21 18 18 18 30 30 31 7 7 7 8 8 9 3 10 12 12 12 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 17 27 27 18 15 17 17 14 22 22 19 20 20 12 14 14 13 25 25 16 23 23 16 24 24 23 24 24 5 6 15 6 15 15 21 28 28 21 29 29 30 31 32 31 32 32 8 9 10 9 10 10 89.5258 117.2745 121.702 116.9021 118.8573 111.3729 108.4624 116.6228 134.8709 116.498 117.4519 126.0354 120.6066 121.743 117.6423 123.2398 120.7951 115.9611 114.1275 121.9882 123.8815 119.6842 118.2577 122.0581 120.6829 117.9896 121.299 118.8432 118.7726 122.2677 106.9261 106.1498 110.8737 108.0489 112.5743 111.9295 118.0197 121.5806 120.3932 118.6823 121.2068 120.1027 108.7592 110.7738 111.4781 108.7078 109.1803 107.8902 108.6362 106.9359 112.4404 108.5596 107.7729 112.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 26 26 21 21 21 17 17 27 27 16 16 27 27 18 18 15 15 3 3 17 17 3 3 15 15 13 13 13 14 14 14 12 12 20 20 12 12 19 19 3 3 3 13 13 13 1 1 16 16 2 2 16 16 10 10 24 24 10 10 23 3 3 3 3 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 14 18 18 21 21 26 26 26 16 16 16 16 17 17 17 17 15 15 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 15 17 13 25 23 24 7 8 9 19 20 19 20 11 14 11 14 14 22 3 25 13 22 13 22 11 12 11 12 4 5 6 4 5 6 1 23 1 23 2 24 2 24 30 31 32 30 31 32 21 28 21 28 21 29 21 29 19 28 19 28 20 29 20 1.0331 178.9802 -1.0075 178.4031 -90.8773 92.9577 -60.2121 -179.9115 60.5164 110.7088 -70.3518 -51.0045 127.9349 1.2731 -178.0047 162.6411 -16.6367 0.2049 -178.487 0.6543 -178.7436 -0.938 177.6265 -178.3481 0.2164 -23.6057 155.6911 153.6462 -27.057 -113.442 6.2922 128.2356 68.0057 -172.26 -50.3167 -0.6515 179.2974 -179.6334 0.3156 -2.5206 179.46 176.449 -1.5704 170.671 -69.9143 50.24 -9.9769 109.4377 -130.408 -178.8401 0.2355 1.2102 -179.7142 -176.8212 2.1347 1.2499 -179.7942 -177.5945 3.3184 -1.5703 179.3427 176.395 -2.5728 0.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0402261041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6588,2.9262,-.5801;-.4638,-2.8096,-.1943;3.6775,.3265,2.2654;2.7841,.6625,-2.2769;4.5915,-.538,-2.4079;2.7169,-1.4672,-1.8317;-5.3588,-.9929,1.4761;-6.9384,-.1006,.2744;-5.4434,1.1589,1.2306;-4.9297,-.1158,-.548;.8289,-.485,1.8945;.6587,.1319,-.2956;5.0762,.1279,.1155;2.8414,.0197,.7714;3.7715,-.0601,-.2403;-.7503,.0583,-.3407;1.3603,-.1424,.855;5.1925,.3511,1.3957;-1.5229,1.2225,-.4754;-1.4286,-1.1701,-.2757;-3.5325,-.0507,-.4364;3.4824,-.3647,-1.691;-2.9104,1.1838,-.5373;-2.8178,-1.2311,-.3098;6.4948,.6209,2.0802;-5.6498,-.014,.5962;1.1127,.656,-1.0303;-3.4972,2.0844,-.6456;-3.3381,-2.1766,-.2564;7.3062,.4226,1.3803;6.5555,1.6649,2.401;6.6206,-.0095,2.9635; 0.2240499 0.0728154 0.0658351 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= 656 652 652 652 656 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 668 RedAO= T EigKep= 2.34D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 9.52D-07 NBFU= 665 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= 652 649 652 652 652 MxSgAt= 32 MxSgA2= 32. 1 9.24259343e-01 6.99184051e-01 1.91627824e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005232792 0.011318083 0.006531764 -0.006293197 -0.012911233 -0.003023345 -0.000321536 0.008662451 -0.014018620 0.010882615 0.009086084 0.009079482 -0.008486695 -0.006952745 0.008855417 0.009926701 -0.011117911 -0.004955156 -0.006432579 -0.007158045 -0.012076438 0.014153084 -0.001272024 -0.001666757 -0.003484507 0.015248807 -0.001205045 0.009936065 -0.004679301 0.007579906 0.005387460 0.001260891 -0.017910008 -0.002138100 -0.001104237 0.005803686 -0.006361255 -0.005152115 0.010471814 0.007532185 -0.001146976 0.000084675 0.003210933 -0.001330487 0.001528125 0.004241797 -0.000456883 0.000551185 -0.006925542 -0.000637678 0.010270572 -0.009890220 0.003018799 -0.002178252 0.002976548 -0.003259958 -0.002295191 0.003149641 0.003658443 -0.000126941 -0.009837191 -0.000008107 0.001648638 -0.007611450 0.005048903 -0.007609867 0.003606318 0.003827014 0.001909342 0.003417060 -0.004093013 -0.001637816 -0.004539674 0.000926304 -0.000095307 0.000573462 -0.001975326 0.003631117 -0.001196286 0.000291310 0.002592688 0.000370403 -0.000143179 -0.000837760 0.000275831 0.000492903 -0.000374805 -0.000632779 -0.000907242 0.001606336 0.000118162 0.002254882 -0.000086764 -0.000374463 -0.000788415 -0.002046677 0.017910008 0.006140007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6904.95473141782 -6904.95473282770 -0.000001409880 -6904.95473283262 -0.000000004924 -6904.95473284195 -0.000000009330 -6904.95473284326 -0.000000001308 -6904.95473284420 -0.000000000933 -6904.95473284427 -0.000000000073 -6904.95473284397 0.000000000295 -6904.95473284 8 6.893797778948e+03 -2.399621134615e+04 6.424158282273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633845 LenY= 11323145943 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) PT84323.200S 2022-09-20T14:50:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br S F F F F F F O O N N C C C C C C C C C C C C C H H H H H H -0.047360 -0.042799 -0.256117 -0.085263 -0.102094 -0.042411 -0.136487 -0.115331 -0.144584 -0.163179 -0.220756 0.192435 0.121698 1.751296 -2.170096 -0.624544 -0.451480 0.197765 0.086844 0.223881 -0.508209 0.165041 0.258733 0.468886 0.007879 0.511533 0.285985 0.156135 0.156760 0.181036 0.173966 0.170837 -0.00000 -482.85996 -482.84906 -88.91872 -62.51273 -62.50182 -56.33320 -56.32920 -56.32901 -56.32238 -56.31825 -56.31803 -24.74018 -24.73664 -24.73651 -24.73479 -24.73347 -24.73154 -19.21510 -19.12395 -14.37833 -14.35090 -10.50009 -10.45611 -10.31977 -10.28442 -10.27920 -10.27344 -10.27065 -10.26926 -10.26338 -10.25524 -10.22419 -10.22240 -10.20707 -8.72244 -8.71156 -8.00485 -6.55416 -6.54358 -6.54085 -6.54040 -6.52983 -6.52931 -5.96757 -5.96376 -5.96109 -2.66503 -2.66127 -2.66095 -2.65440 -2.65052 -2.65036 -2.65035 -2.65015 -2.63922 -2.63921 -1.35722 -1.34092 -1.26367 -1.25747 -1.25423 -1.24944 -1.13568 -1.08191 -1.01142 -0.98128 -0.91389 -0.85793 -0.84788 -0.83472 -0.82798 -0.78480 -0.76538 -0.76328 -0.74303 -0.71588 -0.68678 -0.66685 -0.65142 -0.63540 -0.63393 -0.63012 -0.62303 -0.61987 -0.60500 -0.60077 -0.58772 -0.57159 -0.54444 -0.52163 -0.51273 -0.49924 -0.49785 -0.49544 -0.49489 -0.48105 -0.47808 -0.47357 -0.47144 -0.46653 -0.46462 -0.45923 -0.45672 -0.45546 -0.44992 -0.44616 -0.43998 -0.43764 -0.43634 -0.43138 -0.42229 -0.41642 -0.41498 -0.40882 -0.39760 -0.36926 -0.36388 -0.33442 -0.32697 -0.32513 -0.31952 -0.31121 -0.30660 -0.29325 -0.28668 -0.27585 -0.27281 -0.09423 -0.06164 -0.05794 -0.05409 -0.02753 -0.02043 -0.01714 -0.01151 -0.00129 0.01099 0.01497 0.02107 0.02452 0.02748 0.03029 0.03276 0.03770 0.04334 0.04371 0.04779 0.05355 0.05755 0.06072 0.06208 0.06640 0.07052 0.07124 0.07544 0.07751 0.08313 0.08679 0.08979 0.09224 0.09595 0.09976 0.10094 0.10474 0.10787 0.11201 0.11371 0.11457 0.11919 0.12231 0.12533 0.12755 0.13085 0.13508 0.13715 0.14269 0.14592 0.14671 0.15138 0.15451 0.15600 0.15938 0.16104 0.16498 0.16855 0.17249 0.17485 0.17576 0.17731 0.17980 0.18292 0.18562 0.18892 0.19084 0.19451 0.19964 0.20395 0.20892 0.21057 0.21378 0.21651 0.22215 0.22445 0.22885 0.22999 0.23350 0.23889 0.24132 0.24232 0.24681 0.24911 0.25140 0.25611 0.25838 0.26082 0.26394 0.26827 0.27328 0.27775 0.28272 0.28406 0.29159 0.29384 0.29579 0.30012 0.30521 0.30876 0.31315 0.31544 0.31615 0.32421 0.32619 0.32903 0.33204 0.33571 0.33789 0.34160 0.34336 0.34504 0.35192 0.35531 0.35761 0.36246 0.36619 0.36754 0.36906 0.37489 0.38039 0.38219 0.38414 0.38943 0.39467 0.39874 0.40500 0.40669 0.41196 0.41314 0.42335 0.42530 0.42895 0.43369 0.43476 0.44335 0.44698 0.45539 0.46012 0.46733 0.47507 0.48078 0.48309 0.48648 0.49818 0.50812 0.51139 0.51608 0.53052 0.53821 0.54550 0.54721 0.54894 0.55323 0.56439 0.57254 0.57451 0.58245 0.58808 0.59500 0.60018 0.60876 0.61353 0.62583 0.62796 0.63033 0.63807 0.64031 0.64170 0.65224 0.65692 0.66253 0.66805 0.67539 0.67811 0.69373 0.69426 0.69541 0.70455 0.72221 0.72844 0.73418 0.74013 0.74073 0.74481 0.74850 0.75444 0.75628 0.76508 0.77006 0.78248 0.79124 0.79185 0.80867 0.81333 0.82561 0.83197 0.84411 0.84639 0.86043 0.86138 0.87258 0.88195 0.88972 0.89519 0.90436 0.91214 0.91499 0.92418 0.92729 0.93080 0.94502 0.95226 0.95467 0.96591 0.97439 0.98610 0.98807 1.00087 1.00971 1.01348 1.02560 1.03265 1.03658 1.04940 1.06085 1.06914 1.07264 1.08884 1.09717 1.10928 1.12435 1.14571 1.15122 1.15912 1.16925 1.17934 1.19694 1.20469 1.22253 1.24847 1.25395 1.26041 1.26242 1.27882 1.28889 1.29143 1.30459 1.33398 1.34676 1.34932 1.35124 1.35662 1.36477 1.37923 1.38704 1.39482 1.39863 1.41036 1.41373 1.41797 1.42596 1.42849 1.43704 1.43903 1.45391 1.45913 1.47031 1.47388 1.49505 1.49700 1.50576 1.50869 1.51464 1.52159 1.53602 1.53753 1.54030 1.54369 1.55894 1.56313 1.57219 1.59028 1.59787 1.60306 1.61656 1.61979 1.62567 1.63329 1.63868 1.64491 1.65702 1.69775 1.71276 1.71836 1.72537 1.74686 1.76500 1.77529 1.78151 1.79370 1.79814 1.81050 1.81401 1.82510 1.83126 1.83752 1.84691 1.86657 1.88276 1.88792 1.89586 1.91611 1.93287 1.93922 1.94055 1.94740 1.97845 1.98438 1.98626 1.99782 2.01699 2.02011 2.02763 2.03423 2.04200 2.04881 2.05446 2.05903 2.08193 2.09655 2.10522 2.11794 2.13825 2.15240 2.15622 2.17444 2.19934 2.21904 2.22799 2.24423 2.25510 2.27423 2.29042 2.30739 2.34644 2.36779 2.37817 2.39202 2.43350 2.45500 2.46919 2.47948 2.48618 2.51298 2.52100 2.54040 2.55379 2.61150 2.61294 2.63388 2.64415 2.65157 2.65967 2.69374 2.72772 2.73506 2.74024 2.75359 2.76223 2.78259 2.80380 2.82510 2.82913 2.84388 2.85118 2.85965 2.87572 2.88537 2.89580 2.91157 2.93475 2.94073 2.95162 2.97061 2.97866 2.99822 3.00937 3.03990 3.05267 3.05727 3.07900 3.12590 3.14119 3.14976 3.16363 3.19431 3.22702 3.24718 3.27750 3.33887 3.34826 3.35866 3.37002 3.40455 3.51294 3.55919 3.58035 3.58921 3.60608 3.65669 3.68819 3.69520 3.71284 3.72451 3.72568 3.72744 3.73003 3.74214 3.75179 3.75214 3.75496 3.75681 3.75985 3.77662 3.78072 3.78273 3.81882 3.86627 3.88394 3.90564 3.91869 3.92630 3.92895 3.93854 4.02267 4.03066 4.03806 4.05851 4.06143 4.09534 4.09922 4.15176 4.15573 4.16352 4.16492 4.17961 4.19433 4.20827 4.21172 4.22975 4.23976 4.24712 4.38027 4.39324 4.42440 4.49894 4.56243 4.58592 4.66804 4.81071 4.85165 4.89702 4.90567 4.92143 4.94714 4.97734 5.03740 5.10990 5.12065 5.27830 5.33996 5.72305 5.78302 6.28012 6.30605 6.31774 6.33513 6.34016 6.34193 6.34297 6.36270 6.38883 6.39218 6.40255 6.46259 6.48148 6.48922 6.70015 6.71520 6.75405 6.76798 6.77527 6.81323 7.55231 7.58249 7.68161 7.71907 7.74208 7.77106 7.98314 17.26844 17.47321 17.49960 23.45878 23.48515 23.51195 23.64628 23.78759 23.84743 23.86416 23.89646 23.92904 23.98015 24.03385 24.04271 24.12915 35.59839 35.62013 48.01945 48.05505 49.89056 50.01842 66.72988 66.73747 66.74245 66.76031 66.79779 66.81999 189.15549 289.74883 289.77788 289.87909 289.91785 289.96040 289.990971020 .837051020 .87928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br S F F F F F F O O N N C C C C C C C C C C C C C H H H H H H -0.058014 -0.053583 -0.284196 -0.092577 -0.098461 -0.045129 -0.141729 -0.116941 -0.147246 -0.154797 -0.223591 0.223668 0.132575 1.825552 -2.230870 -0.640630 -0.405015 0.206354 0.142434 0.170931 -0.489903 0.159942 0.230433 0.473802 -0.007967 0.500428 0.277052 0.159150 0.160119 0.182132 0.180126 0.165951 -0.00000 1.12941502e+00 6.55654821e-01 2.94990376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8707 1.6665 0.7498 3.4030 -169.2586 -173.5495 -182.2420 4.6412 20.6557 1.4588 5.7581 1.4672 -7.2253 4.6412 20.6557 1.4588 105.7179 -5.1834 -30.2455 -31.8346 22.2536 89.9504 -2.3214 6.5318 -13.1390 9.4586 -13359.3096 -2305.7572 -1761.7776 85.3671 473.6418 -36.7828 -29.9014 -121.1549 -5.4417 -2600.7191 -2433.9083 -710.5611 29.0999 -46.1602 3.3843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6904.9547328 7.051E-9 1.033E-5 11.3334769,-0.2687998,-11.0646771,-7.346171,8.6649976,4.3111134 C01 [X(C13H6Br2F6N2O2S1)] -1.1543875 0.6285111 0.2546453 0.000001933 0.000002640 -0.000001714 -0.000000885 0.000000861 0.000002385 0.000003909 -0.000003795 0.000003801 0.000019465 0.000017974 0.000018940 -0.000001903 0.000001394 0.000006503 -0.000001703 0.000005423 0.000005111 -0.000000175 -0.000001879 -0.000006435 0.000000262 -0.000000052 -0.000004663 0.000000744 0.000006427 -0.000005211 -0.000033867 0.000002568 0.000005986 -0.000001603 -0.000001727 0.000008278 -0.000013316 -0.000000092 -0.000009897 0.000018088 -0.000007107 0.000010830 0.000002964 0.000004478 0.000001046 0.000003745 0.000003402 -0.000004335 0.000003292 -0.000001364 -0.000002408 0.000008453 -0.000005606 0.000006689 -0.000022090 0.000008297 -0.000014298 0.000002158 -0.000007853 -0.000005067 0.000007719 0.000009436 0.000004697 0.000051514 0.000001695 -0.000008885 -0.000021427 -0.000013480 -0.000030678 -0.000012936 -0.000000444 0.000008022 -0.000020968 -0.000007885 0.000004193 -0.000002543 0.000001390 -0.000001199 0.000002239 -0.000014991 0.000014917 0.000002568 -0.000000469 -0.000001852 -0.000000450 0.000000330 -0.000004076 0.000000857 0.000000682 0.000000842 0.000001694 0.000000994 -0.000000582 0.000001111 -0.000000904 -0.000001446 0.000001150 -0.000000342 0.000000507 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,2.6112,1.372;.3775,-2.6355,-.9512;-4.208,.8296,-.9992;-2.132,-.3561,2.9792;-3.862,-1.6628,3.1349;-2.2266,-2.1893,1.8092;4.6855,.016,-3.0636;6.5448,.5568,-2.0704;4.8737,1.9504,-2.1043;4.8274,.1046,-.8225;-1.3795,.161,-1.6798;-.6209,-.0052,.4657;-4.9878,-.2058,1.2229;-3.0106,.0908,.0234;-3.6394,-.4044,1.1434;.7476,.0184,.1202;-1.6085,.0817,-.4875;-5.4362,.4361,.1793;1.5504,1.1201,.4552;1.3605,-1.0561,-.5454;3.4523,.0968,-.543;-2.9806,-1.1681,2.2676;2.9033,1.1689,.1429;2.7072,-1.0184,-.8912;-6.8683,.825,-.0087;5.2189,.6501,-2.0003;-.853,.1965,1.428;3.515,2.0189,.4085;3.1763,-1.8444,-1.4061;-7.4679,.3356,.7584;-6.9921,1.9076,.0868;-7.2366,.5307,-.9942; Gaussian 16 GINC-GARGANTA APULGAR Optimization thifluzamide CONF19 gas EM64L-G16RevC.01 90 C1[X(C13H6Br2F6N2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,2.6112,1.372;.3775,-2.6355,-.9512;-4.208,.8296,-.9992;-2.132,-.3561,2.9792;-3.862,-1.6628,3.1349;-2.2266,-2.1893,1.8092;4.6855,.016,-3.0636;6.5448,.5568,-2.0704;4.8737,1.9504,-2.1043;4.8274,.1046,-.8225;-1.3795,.161,-1.6798;-.6209,-.0052,.4657;-4.9878,-.2058,1.2229;-3.0106,.0908,.0234;-3.6393,-.4044,1.1434;.7476,.0184,.1202;-1.6085,.0817,-.4875;-5.4362,.4361,.1793;1.5504,1.1201,.4552;1.3605,-1.0561,-.5454;3.4523,.0968,-.543;-2.9806,-1.1681,2.2676;2.9033,1.1689,.1429;2.7072,-1.0184,-.8912;-6.8683,.825,-.0087;5.2189,.6501,-2.0002;-.853,.1965,1.428;3.515,2.0189,.4085;3.1763,-1.8444,-1.4061;-7.4679,.3356,.7584;-6.9921,1.9076,.0868;-7.2366,.5307,-.9942; Optimization thifluzamide CONF19 gas 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 79 79 32 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 24.5000000 24.5000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/C2/thifluzamide/gas/CONF19/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 23 24 25 25 25 19 20 14 18 22 22 22 26 26 26 21 26 17 16 17 27 15 18 15 17 22 19 20 25 23 24 23 24 28 29 30 31 32 1.9132 1.9041 1.7394 1.7471 1.3733 1.3319 1.3496 1.348 1.331 1.3494 1.4032 1.3557 1.2166 1.4116 1.3753 1.0102 1.3653 1.3047 1.3766 1.4923 1.5103 1.4037 1.4047 1.4958 1.3894 1.3909 1.3861 1.3857 1.0804 1.0805 1.0897 1.0938 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 16 16 17 15 3 3 15 13 13 14 12 12 19 11 11 12 3 3 13 1 1 16 2 2 16 10 10 23 4 4 4 5 5 6 19 19 21 20 20 21 18 18 18 30 30 31 7 7 7 8 8 9 3 10 12 12 12 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 17 27 27 18 15 17 17 14 22 22 19 20 20 12 14 14 13 25 25 16 23 23 16 24 24 23 24 24 5 6 15 6 15 15 21 28 28 21 29 29 30 31 32 31 32 32 8 9 10 9 10 10 89.5258 117.2745 121.702 116.9021 118.8573 111.3729 108.4624 116.6228 134.8709 116.498 117.4519 126.0354 120.6066 121.743 117.6423 123.2398 120.7951 115.9611 114.1275 121.9882 123.8815 119.6842 118.2577 122.0581 120.6829 117.9896 121.299 118.8432 118.7726 122.2677 106.9261 106.1498 110.8737 108.0489 112.5743 111.9295 118.0197 121.5806 120.3932 118.6823 121.2068 120.1027 108.7592 110.7738 111.4781 108.7078 109.1803 107.8902 108.6362 106.9359 112.4404 108.5596 107.7729 112.3868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 14 14 26 26 21 21 21 17 17 27 27 16 16 27 27 18 18 15 15 3 3 17 17 3 3 15 15 13 13 13 14 14 14 12 12 20 20 12 12 19 19 3 3 3 13 13 13 1 1 16 16 2 2 16 16 10 10 24 24 10 10 23 23 3 3 3 3 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 14 18 18 21 21 26 26 26 16 16 16 16 17 17 17 17 15 15 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 15 17 13 25 23 24 7 8 9 19 20 19 20 11 14 11 14 14 22 3 25 13 22 13 22 11 12 11 12 4 5 6 4 5 6 1 23 1 23 2 24 2 24 30 31 32 30 31 32 21 28 21 28 21 29 21 29 19 28 19 28 20 29 20 29 1.0331 178.9802 -1.0075 178.4031 -90.8773 92.9577 -60.2121 -179.9115 60.5164 110.7088 -70.3518 -51.0045 127.9349 1.2731 -178.0047 162.6411 -16.6367 0.2049 -178.487 0.6543 -178.7436 -0.938 177.6265 -178.3481 0.2164 -23.6057 155.6911 153.6462 -27.057 -113.442 6.2922 128.2356 68.0057 -172.26 -50.3167 -0.6515 179.2974 -179.6334 0.3156 -2.5206 179.46 176.449 -1.5704 170.671 -69.9143 50.24 -9.9769 109.4377 -130.408 -178.8401 0.2355 1.2102 -179.7142 -176.8212 2.1347 1.2499 -179.7942 -177.5945 3.3184 -1.5703 179.3427 176.395 -2.5728 0.368 -178.5998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00095 0.00234 0.00405 0.00551 0.00694 0.00831 0.01378 0.01605 0.01659 0.01776 0.01869 0.01905 0.02050 0.02139 0.02351 0.02510 0.02657 0.02822 0.03423 0.03775 0.04459 0.05227 0.05605 0.05676 0.10993 0.11499 0.11601 0.12272 0.12529 0.12903 0.13471 0.14331 0.14587 0.14875 0.14987 0.16416 0.17369 0.17593 0.17835 0.18074 0.18429 0.18688 0.19598 0.20673 0.20895 0.21093 0.21598 0.22561 0.23327 0.23418 0.23533 0.23858 0.24224 0.24418 0.24838 0.25790 0.26627 0.28254 0.29362 0.30941 0.31768 0.32076 0.33255 0.33941 0.34722 0.35613 0.35922 0.36337 0.36733 0.36946 0.38900 0.39071 0.39575 0.40120 0.41388 0.43080 0.44146 0.45130 0.46096 0.46666 0.47403 0.49973 0.50460 0.51278 0.51347 0.54973 0.55281 0.60665 0.81995 Angle between quadratic step and forces= 72.92 degrees. 1 2 0.00034843 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.61534 3.59827 3.28691 3.30150 2.59517 2.51692 2.55040 2.54739 2.51528 2.54993 2.65170 2.56192 2.29908 2.66759 2.59897 1.90903 2.58013 2.46548 2.60138 2.82007 2.85401 2.65262 2.65446 2.82659 2.62555 2.62851 2.61929 2.61852 2.04157 2.04190 2.05929 2.06702 2.06452 1.56252 2.04683 2.12410 2.04033 2.07445 1.94382 1.89303 2.03545 2.35394 2.03327 2.04992 2.19973 2.10498 2.12482 2.05324 2.15094 2.10827 2.02390 1.99190 2.12910 2.16214 2.08888 2.06399 2.13032 2.10631 2.05931 2.11707 2.07420 2.07297 2.13397 1.86621 1.85266 1.93511 1.88581 1.96479 1.95354 2.05983 2.12198 2.10126 2.07140 2.11546 2.09619 1.89821 1.93337 1.94566 1.89731 1.90556 1.88304 1.89606 1.86638 1.96246 1.89472 1.88099 1.96152 0.01803 3.12379 -0.01758 3.11372 -1.58611 1.62242 -1.05090 -3.14005 1.05621 1.93223 -1.22787 -0.89020 2.23289 0.02222 -3.10677 2.83862 -0.29036 0.00358 -3.11519 0.01142 -3.11966 -0.01637 3.10017 -3.11276 0.00378 -0.41200 2.71732 2.68163 -0.47223 -1.97994 0.10982 2.23813 1.18692 -3.00650 -0.87819 -0.01137 3.12933 -3.13519 0.00551 -0.04399 3.13217 3.07962 -0.02741 2.97877 -1.22023 0.87685 -0.17413 1.91005 -2.27605 -3.12135 0.00411 0.02112 -3.13660 -3.08611 0.03726 0.02181 -3.13800 -3.09961 0.05792 -0.02741 3.13012 3.07867 -0.04490 0.00642 -3.11715 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00012 -0.00001 -0.00000 0.00000 -0.00005 -0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00005 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00002 -0.00006 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00015 0.00002 -0.00000 0.00013 0.00012 0.00026 0.00024 0.00025 0.00004 0.00002 -0.00009 -0.00010 -0.00007 -0.00010 0.00005 0.00002 0.00001 0.00007 -0.00002 -0.00000 -0.00000 -0.00006 0.00018 0.00012 0.00031 0.00035 0.00012 0.00016 -0.00028 -0.00031 -0.00026 -0.00022 -0.00025 -0.00020 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00002 -0.00006 0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00002 -0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00012 -0.00001 -0.00000 0.00000 -0.00005 -0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00005 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00002 -0.00006 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00015 0.00002 -0.00000 0.00013 0.00012 0.00026 0.00024 0.00025 0.00004 0.00002 -0.00009 -0.00010 -0.00007 -0.00010 0.00005 0.00002 0.00001 0.00007 -0.00002 -0.00000 -0.00000 -0.00006 0.00018 0.00012 0.00031 0.00035 0.00012 0.00016 -0.00028 -0.00031 -0.00026 -0.00022 -0.00025 -0.00020 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00002 -0.00006 0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00002 -0.00000 -0.00004 3.61535 3.59828 3.28691 3.30150 2.59530 2.51691 2.55038 2.54740 2.51528 2.54996 2.65158 2.56191 2.29908 2.66760 2.59892 1.90902 2.58010 2.46551 2.60137 2.82005 2.85398 2.65260 2.65443 2.82658 2.62554 2.62848 2.61931 2.61856 2.04157 2.04190 2.05929 2.06702 2.06451 1.56254 2.04687 2.12410 2.04031 2.07450 1.94384 1.89301 2.03547 2.35393 2.03329 2.04988 2.19976 2.10500 2.12482 2.05322 2.15093 2.10824 2.02394 1.99186 2.12914 2.16214 2.08889 2.06396 2.13033 2.10630 2.05930 2.11709 2.07425 2.07299 2.13391 1.86618 1.85263 1.93511 1.88582 1.96482 1.95356 2.05986 2.12197 2.10124 2.07142 2.11547 2.09616 1.89819 1.93336 1.94566 1.89732 1.90556 1.88305 1.89605 1.86637 1.96247 1.89470 1.88102 1.96152 0.01802 3.12364 -0.01757 3.11372 -1.58598 1.62254 -1.05064 -3.13981 1.05646 1.93227 -1.22785 -0.89028 2.23278 0.02215 -3.10687 2.83867 -0.29035 0.00359 -3.11512 0.01140 -3.11966 -0.01637 3.10011 -3.11258 0.00389 -0.41168 2.71767 2.68176 -0.47207 -1.98022 0.10951 2.23787 1.18670 -3.00676 -0.87839 -0.01140 3.12931 -3.13521 0.00551 -0.04397 3.13217 3.07962 -0.02742 2.97881 -1.22020 0.87690 -0.17411 1.91006 -2.27603 -3.12133 0.00405 0.02113 -3.13667 -3.08612 0.03728 0.02183 -3.13796 -3.09963 0.05797 -0.02741 3.13019 3.07869 -0.04492 0.00642 -3.11719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001099 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.006731e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 23 24 25 25 25 19 20 14 18 22 22 22 26 26 26 21 26 17 16 17 27 15 18 15 17 22 19 20 25 23 24 23 24 28 29 30 31 32 1.9132 1.9041 1.7394 1.7471 1.3733 1.3319 1.3496 1.348 1.331 1.3494 1.4032 1.3557 1.2166 1.4116 1.3753 1.0102 1.3653 1.3047 1.3766 1.4923 1.5103 1.4037 1.4047 1.4958 1.3894 1.3909 1.3861 1.3857 1.0804 1.0805 1.0897 1.0938 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 16 16 17 15 3 3 15 13 13 14 12 12 19 11 11 12 3 3 13 1 1 16 2 2 16 10 10 23 4 4 4 5 5 6 19 19 21 20 20 21 18 18 18 30 30 31 7 7 7 8 8 9 3 10 12 12 12 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 17 27 27 18 15 17 17 14 22 22 19 20 20 12 14 14 13 25 25 16 23 23 16 24 24 23 24 24 5 6 15 6 15 15 21 28 28 21 29 29 30 31 32 31 32 32 8 9 10 9 10 10 89.5258 117.2745 121.702 116.9021 118.8573 111.3729 108.4624 116.6228 134.8709 116.498 117.4519 126.0354 120.6066 121.743 117.6423 123.2398 120.7951 115.9611 114.1275 121.9882 123.8815 119.6842 118.2577 122.0581 120.6829 117.9896 121.299 118.8432 118.7726 122.2677 106.9261 106.1498 110.8737 108.0489 112.5743 111.9295 118.0197 121.5806 120.3932 118.6823 121.2068 120.1027 108.7592 110.7738 111.4781 108.7078 109.1803 107.8902 108.6362 106.9359 112.4404 108.5596 107.7729 112.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 26 26 21 21 21 17 17 27 27 16 16 27 27 18 18 15 15 3 3 17 17 3 3 15 15 13 13 13 14 14 14 12 12 20 20 12 12 19 19 3 3 3 13 13 13 1 1 16 16 2 2 16 16 10 10 24 24 10 10 23 3 3 3 3 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 14 18 18 21 21 26 26 26 16 16 16 16 17 17 17 17 15 15 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 15 17 13 25 23 24 7 8 9 19 20 19 20 11 14 11 14 14 22 3 25 13 22 13 22 11 12 11 12 4 5 6 4 5 6 1 23 1 23 2 24 2 24 30 31 32 30 31 32 21 28 21 28 21 29 21 29 19 28 19 28 20 29 20 1.0331 178.9802 -1.0075 178.4031 -90.8773 92.9577 -60.2121 -179.9115 60.5164 110.7088 -70.3518 -51.0045 127.9349 1.2731 -178.0047 162.6411 -16.6367 0.2049 -178.487 0.6543 -178.7436 -0.938 177.6265 -178.3481 0.2164 -23.6057 155.6911 153.6462 -27.057 -113.442 6.2922 128.2356 68.0057 -172.26 -50.3167 -0.6515 179.2974 -179.6334 0.3156 -2.5206 179.46 176.449 -1.5704 170.671 -69.9143 50.24 -9.9769 109.4377 -130.408 -178.8401 0.2355 1.2102 -179.7142 -176.8212 2.1347 1.2499 -179.7942 -177.5945 3.3184 -1.5703 179.3427 176.395 -2.5728 0.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 698 A 668 A 668 1114 698 127 127 3773.3408601085 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0403080278 0.000000 5.752056 0.000000 5.801598 5.747689 0.000000 4.456102 5.190541 4.641545 0.000000 6.550306 5.967890 4.839695 2.173697 0.000000 5.680141 3.821009 4.574568 2.176810 2.170085 0.000000 6.455779 5.481933 9.166132 9.117678 10.691099 8.739780 0.000000 7.023192 7.034113 10.809435 10.080599 11.845823 9.976405 2.176131 0.000000 5.412483 6.525067 9.217109 8.957780 10.808224 9.103092 2.167416 2.176180 0.000000 5.243622 5.227462 9.066154 7.943439 9.710340 7.870572 2.247295 2.170535 2.247707 0.000000 4.469044 3.382040 2.985087 4.747652 5.715803 4.291179 6.222532 7.943727 6.518030 6.266042 0.000000 3.102289 3.150077 3.963606 2.953758 4.514168 3.025491 6.372877 7.621940 6.373338 5.599552 2.281669 0.000000 6.419049 6.278276 2.572531 3.356084 2.654443 3.449979 10.582826 12.017826 10.628704 10.030871 4.645451 4.436655 0.000000 4.746083 4.456653 1.739360 3.115875 3.671737 3.000420 8.292435 9.793138 8.375379 7.883479 2.359283 2.432163 2.331591 0.000000 5.353555 5.049755 2.537101 2.375908 2.366276 2.371680 9.336934 10.722345 9.410889 8.706859 3.660186 3.119277 1.365344 1.376589 0.000000 2.879304 2.885913 5.144851 4.075093 5.758805 4.070926 5.063931 6.220575 5.070062 4.188144 2.790160 1.411630 5.844797 3.760144 4.524519 0.000000 3.943639 3.397399 2.752942 3.533319 4.609109 3.288512 6.801060 8.319046 6.937200 6.444614 1.216622 1.375315 3.798452 1.492315 2.649655 2.434060 0.000000 6.691178 6.671746 1.747076 4.402876 3.952097 4.455441 10.636830 12.190978 10.667838 10.317715 4.470918 4.843996 1.304674 2.455065 2.205606 6.198230 3.901533 0.000000 1.913157 4.178371 5.946343 4.702092 6.649798 5.201036 4.840462 5.624963 4.276091 3.660968 3.749990 2.445574 6.715334 4.695558 5.452636 1.403706 3.456244 7.025441 0.000000 4.179036 1.904121 5.896562 5.010991 6.417704 4.437905 4.306559 5.639502 4.879751 3.666527 3.205521 2.460133 6.644582 4.554642 5.317390 1.404678 3.180006 6.996192 2.402728 0.000000 4.140128 4.133623 7.708798 6.617809 8.373925 6.558090 2.807254 3.479654 2.809612 1.403221 4.964137 4.197452 8.628197 6.487649 7.306618 2.785904 5.061114 8.924287 2.379273 2.388496 0.000000 5.404921 4.877565 4.021088 1.373307 1.331895 1.349616 9.412339 10.607824 9.514634 8.493103 4.462245 3.188655 2.458929 2.573337 1.510278 4.463024 3.321946 3.600613 5.389835 5.173974 7.133118 0.000000 2.847359 4.695811 7.210442 5.977035 7.920930 6.353731 3.845334 4.305059 3.089141 2.401411 4.762388 3.728628 8.082486 6.012537 6.803162 2.443587 4.683564 8.371760 1.389382 2.793669 1.386070 6.678057 0.000000 4.692270 2.836617 7.158680 6.231916 7.731734 5.745034 3.114907 4.312595 3.870264 2.400187 4.325933 3.734141 8.021422 5.895741 6.692926 2.436783 4.471935 8.341282 2.779274 1.390949 1.385664 6.507798 2.427345 0.000000 7.972743 8.084822 2.838709 5.723209 5.010843 5.825424 11.978178 13.573225 11.980513 11.746057 5.775847 6.320137 2.472915 3.927075 3.642059 7.659584 5.333599 1.495767 8.436607 8.458042 10.360033 4.926215 9.778827 9.791151 0.000000 5.910862 5.944299 9.481565 8.935473 10.685597 8.832236 1.348022 1.331031 1.349366 1.355711 6.624198 6.372807 10.737677 8.493023 9.458455 4.988722 7.015975 10.877828 4.439381 4.462606 2.355953 9.420786 3.197480 3.212809 12.251365 0.000000 2.914554 3.898017 4.189082 2.085117 3.927491 2.779182 7.133081 8.191142 6.953253 6.110586 3.152227 1.010213 4.159455 2.576667 2.864622 2.074539 2.062309 4.756357 2.752347 3.219011 4.736010 2.663417 4.087388 4.419174 6.216354 6.987515 0.000000 2.961389 5.775498 7.939840 6.643647 8.683866 7.255104 4.175709 4.178764 2.857359 2.627195 5.636364 4.604968 8.826719 6.815342 7.589306 3.426850 5.550287 9.092987 2.160951 3.873909 2.145591 7.470349 1.080352 3.400976 10.460033 3.252475 4.841468 0.000000 5.772511 2.943860 7.864092 7.044475 8.378077 6.296709 2.913028 4.189670 4.215348 2.620146 4.985150 4.615740 8.732124 6.638239 7.418009 3.420300 5.239075 9.049322 3.859640 2.158639 2.142309 7.201466 3.399118 1.080525 10.486766 3.278327 5.332186 4.281641 0.000000 8.576244 8.561564 3.736356 5.820858 4.758499 5.911880 12.744220 14.297067 12.771778 12.398660 6.560817 6.861743 2.580608 4.524157 3.918360 8.246384 5.995812 2.114995 9.057425 9.031975 11.000075 4.967326 10.422839 10.396503 1.089730 12.987040 6.650192 11.116672 11.078675 0.000000 7.907148 8.719365 3.176873 6.091863 5.642298 6.516165 12.242088 13.774041 12.066470 11.990712 6.137797 6.662894 3.126330 4.376856 4.207412 7.966990 5.713731 2.143442 8.586585 8.885239 10.618879 5.505196 9.923082 10.178090 1.093820 12.451665 6.512701 10.512601 10.940847 1.774425 0.000000 8.611853 8.246290 3.043342 6.529327 5.766162 6.352768 12.111336 13.823373 12.243710 12.072758 5.908714 6.796063 3.242678 4.369048 4.287663 8.077920 5.668719 2.151165 8.925247 8.753807 10.707254 5.624832 10.223447 10.064291 1.092495 12.496624 6.835922 10.944409 10.688314 1.778576 1.767535 0.000000 C13H6Br2F6N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6588,2.9262,-.5801;-.4638,-2.8096,-.1943;3.6775,.3265,2.2654;2.7841,.6625,-2.2769;4.5915,-.538,-2.4079;2.7169,-1.4672,-1.8317;-5.3588,-.9929,1.4761;-6.9384,-.1006,.2744;-5.4434,1.1589,1.2306;-4.9297,-.1158,-.548;.8289,-.485,1.8945;.6587,.1319,-.2956;5.0762,.1279,.1155;2.8414,.0197,.7714;3.7715,-.0601,-.2403;-.7503,.0583,-.3407;1.3603,-.1424,.855;5.1925,.3511,1.3957;-1.5229,1.2225,-.4754;-1.4286,-1.1701,-.2757;-3.5325,-.0507,-.4364;3.4824,-.3647,-1.691;-2.9104,1.1838,-.5373;-2.8178,-1.2311,-.3098;6.4948,.6209,2.0802;-5.6498,-.014,.5962;1.1127,.656,-1.0303;-3.4972,2.0844,-.6456;-3.3381,-2.1766,-.2564;7.3062,.4226,1.3803;6.5555,1.6649,2.401;6.6206,-.0095,2.9635; 0.2240499 0.0728154 0.0658351 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= 668 RedAO= T EigKep= 2.34D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 9.52D-07 NBFU= 665 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= 652 649 652 652 652 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -6904.95473284398 -6904.95473284 1 6.893797776231e+03 -2.399621134993e+04 6.424158288774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633845 LenY= 11323145943 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9964 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.09% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.90D-14 1.01D-09 XBig12= 3.15D+02 6.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.90D-14 1.01D-09 XBig12= 8.50D+01 1.37D+00. 96 vectors produced by pass 2 Test12= 6.90D-14 1.01D-09 XBig12= 1.04D+00 1.28D-01. 96 vectors produced by pass 3 Test12= 6.90D-14 1.01D-09 XBig12= 3.11D-02 1.94D-02. 96 vectors produced by pass 4 Test12= 6.90D-14 1.01D-09 XBig12= 2.05D-04 1.67D-03. 94 vectors produced by pass 5 Test12= 6.90D-14 1.01D-09 XBig12= 5.21D-07 1.16D-04. 75 vectors produced by pass 6 Test12= 6.90D-14 1.01D-09 XBig12= 1.08D-09 2.97D-06. 3 vectors produced by pass 7 Test12= 6.90D-14 1.01D-09 XBig12= 1.93D-12 1.10D-07. 3 vectors produced by pass 8 Test12= 6.90D-14 1.01D-09 XBig12= 3.86D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 655 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.515 5.743 220.426 14.231 -1.529 183.468 424.467 6.839 357.026 -3.791 -7.410 316.637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33288.400S 2022-09-20T16:00:25.000 -482.85996 -482.84906 -88.91872 -62.51273 -62.50182 -56.33320 -56.32920 -56.32901 -56.32238 -56.31825 -56.31803 -24.74018 -24.73664 -24.73651 -24.73479 -24.73347 -24.73154 -19.21510 -19.12395 -14.37833 -14.35090 -10.50009 -10.45611 -10.31977 -10.28442 -10.27920 -10.27344 -10.27065 -10.26926 -10.26338 -10.25524 -10.22419 -10.22240 -10.20707 -8.72244 -8.71156 -8.00485 -6.55416 -6.54358 -6.54085 -6.54040 -6.52983 -6.52931 -5.96757 -5.96376 -5.96109 -2.66503 -2.66127 -2.66095 -2.65440 -2.65052 -2.65036 -2.65035 -2.65015 -2.63922 -2.63921 -1.35722 -1.34092 -1.26367 -1.25747 -1.25423 -1.24944 -1.13568 -1.08191 -1.01142 -0.98128 -0.91389 -0.85793 -0.84788 -0.83472 -0.82798 -0.78480 -0.76538 -0.76328 -0.74303 -0.71588 -0.68678 -0.66685 -0.65142 -0.63540 -0.63393 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -6904.9547328 4.152E-9 1.033E-5 0.181857 0.2067378 -6904.7479951 -6904.7470509 -6904.8352516 11.3334628,-0.2687922,-11.0646705,-7.3461714,8.6649998,4.3111125 C01 [X(C13H6Br2F6N2O2S1)] -1.1543873 0.6285108 0.2546457 -0.1082092 0.1542604 0.113638 0.1205073 -0.3553888 -0.2111251 0.0930159 -0.2018263 -0.1326282 -0.1254128 -0.2371497 -0.0406361 -0.2209094 -0.3869639 -0.1063714 -0.0548653 -0.1043709 -0.0076547 0.0322502 0.0216835 -0.0064267 -0.0396585 0.0900909 0.1252875 0.1515144 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C1[X(C13H6Br2F6N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 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geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thifluzamide CONF19 gas 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 79 79 32 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 24.5000000 24.5000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 698 A 668 A 668 1114 698 127 127 3773.3408601085 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0403080278 0.000000 5.752056 0.000000 5.801598 5.747689 0.000000 4.456102 5.190541 4.641545 0.000000 6.550306 5.967890 4.839695 2.173697 0.000000 5.680141 3.821009 4.574568 2.176810 2.170085 0.000000 6.455779 5.481933 9.166132 9.117678 10.691099 8.739780 0.000000 7.023192 7.034113 10.809435 10.080599 11.845823 9.976405 2.176131 0.000000 5.412483 6.525067 9.217109 8.957780 10.808224 9.103092 2.167416 2.176180 0.000000 5.243622 5.227462 9.066154 7.943439 9.710340 7.870572 2.247295 2.170535 2.247707 0.000000 4.469044 3.382040 2.985087 4.747652 5.715803 4.291179 6.222532 7.943727 6.518030 6.266042 0.000000 3.102289 3.150077 3.963606 2.953758 4.514168 3.025491 6.372877 7.621940 6.373338 5.599552 2.281669 0.000000 6.419049 6.278276 2.572531 3.356084 2.654443 3.449979 10.582826 12.017826 10.628704 10.030871 4.645451 4.436655 0.000000 4.746083 4.456653 1.739360 3.115875 3.671737 3.000420 8.292435 9.793138 8.375379 7.883479 2.359283 2.432163 2.331591 0.000000 5.353555 5.049755 2.537101 2.375908 2.366276 2.371680 9.336934 10.722345 9.410889 8.706859 3.660186 3.119277 1.365344 1.376589 0.000000 2.879304 2.885913 5.144851 4.075093 5.758805 4.070926 5.063931 6.220575 5.070062 4.188144 2.790160 1.411630 5.844797 3.760144 4.524519 0.000000 3.943639 3.397399 2.752942 3.533319 4.609109 3.288512 6.801060 8.319046 6.937200 6.444614 1.216622 1.375315 3.798452 1.492315 2.649655 2.434060 0.000000 6.691178 6.671746 1.747076 4.402876 3.952097 4.455441 10.636830 12.190978 10.667838 10.317715 4.470918 4.843996 1.304674 2.455065 2.205606 6.198230 3.901533 0.000000 1.913157 4.178371 5.946343 4.702092 6.649798 5.201036 4.840462 5.624963 4.276091 3.660968 3.749990 2.445574 6.715334 4.695558 5.452636 1.403706 3.456244 7.025441 0.000000 4.179036 1.904121 5.896562 5.010991 6.417704 4.437905 4.306559 5.639502 4.879751 3.666527 3.205521 2.460133 6.644582 4.554642 5.317390 1.404678 3.180006 6.996192 2.402728 0.000000 4.140128 4.133623 7.708798 6.617809 8.373925 6.558090 2.807254 3.479654 2.809612 1.403221 4.964137 4.197452 8.628197 6.487649 7.306618 2.785904 5.061114 8.924287 2.379273 2.388496 0.000000 5.404921 4.877565 4.021088 1.373307 1.331895 1.349616 9.412339 10.607824 9.514634 8.493103 4.462245 3.188655 2.458929 2.573337 1.510278 4.463024 3.321946 3.600613 5.389835 5.173974 7.133118 0.000000 2.847359 4.695811 7.210442 5.977035 7.920930 6.353731 3.845334 4.305059 3.089141 2.401411 4.762388 3.728628 8.082486 6.012537 6.803162 2.443587 4.683564 8.371760 1.389382 2.793669 1.386070 6.678057 0.000000 4.692270 2.836617 7.158680 6.231916 7.731734 5.745034 3.114907 4.312595 3.870264 2.400187 4.325933 3.734141 8.021422 5.895741 6.692926 2.436783 4.471935 8.341282 2.779274 1.390949 1.385664 6.507798 2.427345 0.000000 7.972743 8.084822 2.838709 5.723209 5.010843 5.825424 11.978178 13.573225 11.980513 11.746057 5.775847 6.320137 2.472915 3.927075 3.642059 7.659584 5.333599 1.495767 8.436607 8.458042 10.360033 4.926215 9.778827 9.791151 0.000000 5.910862 5.944299 9.481565 8.935473 10.685597 8.832236 1.348022 1.331031 1.349366 1.355711 6.624198 6.372807 10.737677 8.493023 9.458455 4.988722 7.015975 10.877828 4.439381 4.462606 2.355953 9.420786 3.197480 3.212809 12.251365 0.000000 2.914554 3.898017 4.189082 2.085117 3.927491 2.779182 7.133081 8.191142 6.953253 6.110586 3.152227 1.010213 4.159455 2.576667 2.864622 2.074539 2.062309 4.756357 2.752347 3.219011 4.736010 2.663417 4.087388 4.419174 6.216354 6.987515 0.000000 2.961389 5.775498 7.939840 6.643647 8.683866 7.255104 4.175709 4.178764 2.857359 2.627195 5.636364 4.604968 8.826719 6.815342 7.589306 3.426850 5.550287 9.092987 2.160951 3.873909 2.145591 7.470349 1.080352 3.400976 10.460033 3.252475 4.841468 0.000000 5.772511 2.943860 7.864092 7.044475 8.378077 6.296709 2.913028 4.189670 4.215348 2.620146 4.985150 4.615740 8.732124 6.638239 7.418009 3.420300 5.239075 9.049322 3.859640 2.158639 2.142309 7.201466 3.399118 1.080525 10.486766 3.278327 5.332186 4.281641 0.000000 8.576244 8.561564 3.736356 5.820858 4.758499 5.911880 12.744220 14.297067 12.771778 12.398660 6.560817 6.861743 2.580608 4.524157 3.918360 8.246384 5.995812 2.114995 9.057425 9.031975 11.000075 4.967326 10.422839 10.396503 1.089730 12.987040 6.650192 11.116672 11.078675 0.000000 7.907148 8.719365 3.176873 6.091863 5.642298 6.516165 12.242088 13.774041 12.066470 11.990712 6.137797 6.662894 3.126330 4.376856 4.207412 7.966990 5.713731 2.143442 8.586585 8.885239 10.618879 5.505196 9.923082 10.178090 1.093820 12.451665 6.512701 10.512601 10.940847 1.774425 0.000000 8.611853 8.246290 3.043342 6.529327 5.766162 6.352768 12.111336 13.823373 12.243710 12.072758 5.908714 6.796063 3.242678 4.369048 4.287663 8.077920 5.668719 2.151165 8.925247 8.753807 10.707254 5.624832 10.223447 10.064291 1.092495 12.496624 6.835922 10.944409 10.688314 1.778576 1.767535 0.000000 C13H6Br2F6N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6588,2.9262,-.5801;-.4638,-2.8096,-.1943;3.6775,.3265,2.2654;2.7841,.6625,-2.2769;4.5915,-.538,-2.4079;2.7169,-1.4672,-1.8317;-5.3588,-.9929,1.4761;-6.9384,-.1006,.2744;-5.4434,1.1589,1.2306;-4.9297,-.1158,-.548;.8289,-.485,1.8945;.6587,.1319,-.2956;5.0762,.1279,.1155;2.8414,.0197,.7714;3.7715,-.0601,-.2403;-.7503,.0583,-.3407;1.3603,-.1424,.855;5.1925,.3511,1.3957;-1.5229,1.2225,-.4754;-1.4286,-1.1701,-.2757;-3.5325,-.0507,-.4364;3.4824,-.3647,-1.691;-2.9104,1.1838,-.5373;-2.8178,-1.2311,-.3098;6.4948,.6209,2.0802;-5.6498,-.014,.5962;1.1127,.656,-1.0303;-3.4972,2.0844,-.6456;-3.3381,-2.1766,-.2564;7.3062,.4226,1.3803;6.5555,1.6649,2.401;6.6206,-.0095,2.9635; 0.2240499 0.0728154 0.0658351 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= 668 RedAO= T EigKep= 2.34D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 9.52D-07 NBFU= 665 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= 652 649 652 652 652 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -6904.95473284452 -6904.95473284 1 6.893797779286e+03 -2.399621134775e+04 6.424158283536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633845 LenY= 11323145943 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. PT242.500S 2022-09-20T16:00:55.000 -482.85996 -482.84906 -88.91872 -62.51273 -62.50182 -56.33320 -56.32920 -56.32901 -56.32238 -56.31825 -56.31803 -24.74018 -24.73664 -24.73651 -24.73479 -24.73347 -24.73154 -19.21510 -19.12395 -14.37833 -14.35090 -10.50009 -10.45611 -10.31977 -10.28442 -10.27920 -10.27344 -10.27065 -10.26926 -10.26338 -10.25524 -10.22419 -10.22240 -10.20707 -8.72244 -8.71156 -8.00485 -6.55416 -6.54358 -6.54085 -6.54040 -6.52983 -6.52931 -5.96757 -5.96376 -5.96109 -2.66503 -2.66127 -2.66095 -2.65440 -2.65052 -2.65036 -2.65035 -2.65015 -2.63922 -2.63921 -1.35722 -1.34092 -1.26367 -1.25747 -1.25423 -1.24944 -1.13568 -1.08191 -1.01142 -0.98128 -0.91389 -0.85793 -0.84788 -0.83472 -0.82798 -0.78480 -0.76538 -0.76328 -0.74303 -0.71588 -0.68678 -0.66685 -0.65142 -0.63540 -0.63393 -0.63012 -0.62303 -0.61987 -0.60500 -0.60077 -0.58772 -0.57159 -0.54444 -0.52163 -0.51273 -0.49924 -0.49785 -0.49544 -0.49489 -0.48105 -0.47808 -0.47357 -0.47144 -0.46653 -0.46462 -0.45923 -0.45672 -0.45546 -0.44992 -0.44616 -0.43998 -0.43764 -0.43634 -0.43138 -0.42229 -0.41642 -0.41498 -0.40882 -0.39760 -0.36926 -0.36388 -0.33442 -0.32697 -0.32513 -0.31952 -0.31121 -0.30660 -0.29325 -0.28668 -0.27585 -0.27281 -0.09423 -0.06164 -0.05794 -0.05409 -0.02753 -0.02043 -0.01714 -0.01151 -0.00129 0.01099 0.01497 0.02107 0.02452 0.02748 0.03029 0.03276 0.03770 0.04334 0.04371 0.04779 0.05355 0.05755 0.06072 0.06208 0.06640 0.07052 0.07124 0.07544 0.07751 0.08313 0.08679 0.08979 0.09224 0.09595 0.09976 0.10094 0.10474 0.10787 0.11201 0.11371 0.11457 0.11919 0.12231 0.12533 0.12755 0.13085 0.13508 0.13715 0.14269 0.14592 0.14671 0.15138 0.15451 0.15600 0.15938 0.16104 0.16498 0.16855 0.17249 0.17485 0.17576 0.17731 0.17980 0.18292 0.18562 0.18892 0.19084 0.19451 0.19964 0.20395 0.20892 0.21057 0.21378 0.21651 0.22215 0.22445 0.22885 0.22999 0.23350 0.23889 0.24132 0.24232 0.24681 0.24911 0.25140 0.25611 0.25838 0.26082 0.26394 0.26827 0.27328 0.27775 0.28272 0.28406 0.29159 0.29384 0.29579 0.30012 0.30521 0.30876 0.31315 0.31544 0.31615 0.32421 0.32619 0.32903 0.33204 0.33571 0.33789 0.34160 0.34336 0.34504 0.35192 0.35531 0.35761 0.36246 0.36619 0.36754 0.36906 0.37489 0.38039 0.38219 0.38414 0.38943 0.39467 0.39874 0.40500 0.40669 0.41196 0.41314 0.42335 0.42530 0.42895 0.43369 0.43476 0.44335 0.44698 0.45539 0.46012 0.46733 0.47507 0.48078 0.48309 0.48648 0.49818 0.50812 0.51139 0.51608 0.53052 0.53821 0.54550 0.54721 0.54894 0.55323 0.56439 0.57254 0.57451 0.58245 0.58808 0.59500 0.60018 0.60876 0.61353 0.62583 0.62796 0.63033 0.63807 0.64031 0.64170 0.65224 0.65692 0.66253 0.66805 0.67539 0.67811 0.69373 0.69426 0.69541 0.70455 0.72221 0.72844 0.73418 0.74013 0.74073 0.74481 0.74850 0.75444 0.75628 0.76508 0.77006 0.78248 0.79124 0.79185 0.80867 0.81333 0.82561 0.83197 0.84411 0.84639 0.86043 0.86138 0.87258 0.88195 0.88972 0.89519 0.90436 0.91214 0.91499 0.92418 0.92729 0.93080 0.94502 0.95226 0.95467 0.96591 0.97439 0.98610 0.98807 1.00087 1.00971 1.01348 1.02560 1.03265 1.03658 1.04940 1.06085 1.06914 1.07264 1.08884 1.09717 1.10928 1.12435 1.14571 1.15122 1.15912 1.16925 1.17934 1.19694 1.20469 1.22253 1.24847 1.25395 1.26041 1.26242 1.27882 1.28889 1.29143 1.30459 1.33398 1.34676 1.34932 1.35124 1.35662 1.36477 1.37923 1.38704 1.39482 1.39863 1.41036 1.41373 1.41797 1.42596 1.42849 1.43704 1.43903 1.45391 1.45913 1.47031 1.47388 1.49505 1.49700 1.50576 1.50869 1.51464 1.52159 1.53602 1.53753 1.54030 1.54369 1.55894 1.56313 1.57219 1.59028 1.59787 1.60306 1.61656 1.61979 1.62567 1.63329 1.63868 1.64491 1.65702 1.69775 1.71276 1.71836 1.72537 1.74686 1.76500 1.77529 1.78151 1.79370 1.79814 1.81050 1.81401 1.82510 1.83126 1.83752 1.84691 1.86657 1.88276 1.88792 1.89586 1.91611 1.93287 1.93922 1.94055 1.94740 1.97845 1.98438 1.98626 1.99782 2.01699 2.02011 2.02763 2.03423 2.04200 2.04881 2.05446 2.05903 2.08193 2.09655 2.10522 2.11794 2.13825 2.15240 2.15622 2.17444 2.19934 2.21904 2.22799 2.24423 2.25510 2.27423 2.29042 2.30739 2.34644 2.36779 2.37817 2.39202 2.43350 2.45500 2.46919 2.47948 2.48618 2.51298 2.52100 2.54040 2.55379 2.61150 2.61294 2.63388 2.64415 2.65157 2.65967 2.69374 2.72772 2.73506 2.74024 2.75359 2.76223 2.78259 2.80380 2.82510 2.82913 2.84388 2.85118 2.85965 2.87572 2.88537 2.89580 2.91157 2.93475 2.94073 2.95162 2.97061 2.97866 2.99822 3.00937 3.03990 3.05267 3.05727 3.07900 3.12590 3.14119 3.14976 3.16363 3.19431 3.22702 3.24718 3.27750 3.33887 3.34826 3.35866 3.37002 3.40455 3.51294 3.55919 3.58035 3.58921 3.60608 3.65669 3.68819 3.69520 3.71284 3.72451 3.72568 3.72744 3.73003 3.74214 3.75179 3.75214 3.75496 3.75681 3.75985 3.77662 3.78072 3.78273 3.81882 3.86627 3.88394 3.90564 3.91869 3.92630 3.92895 3.93854 4.02267 4.03066 4.03806 4.05851 4.06143 4.09534 4.09922 4.15176 4.15573 4.16352 4.16492 4.17961 4.19433 4.20827 4.21172 4.22975 4.23976 4.24712 4.38027 4.39324 4.42440 4.49894 4.56243 4.58592 4.66804 4.81071 4.85165 4.89702 4.90567 4.92143 4.94714 4.97734 5.03740 5.10990 5.12065 5.27830 5.33996 5.72305 5.78302 6.28012 6.30605 6.31774 6.33513 6.34016 6.34193 6.34297 6.36270 6.38883 6.39218 6.40255 6.46259 6.48148 6.48922 6.70015 6.71520 6.75405 6.76798 6.77527 6.81323 7.55231 7.58249 7.68161 7.71907 7.74208 7.77106 7.98314 17.26844 17.47321 17.49960 23.45878 23.48515 23.51195 23.64628 23.78759 23.84743 23.86416 23.89646 23.92904 23.98015 24.03385 24.04271 24.12915 35.59839 35.62013 48.01945 48.05505 49.89056 50.01842 66.72988 66.73747 66.74245 66.76031 66.79779 66.81999 189.15549 289.74883 289.77788 289.87909 289.91785 289.96040 289.990971020 .837051020 .87928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br S F F F F F F O O N N C C C C C C C C C C C C C H H H H H H -0.058014 -0.053583 -0.284196 -0.092577 -0.098461 -0.045129 -0.141729 -0.116941 -0.147246 -0.154797 -0.223591 0.223668 0.132575 1.825552 -2.230870 -0.640630 -0.405015 0.206354 0.142434 0.170931 -0.489903 0.159942 0.230433 0.473802 -0.007967 0.500428 0.277052 0.159150 0.160119 0.182132 0.180126 0.165951 -0.00000 2.8707 1.6665 0.7498 3.4030 -169.2586 -173.5495 -182.2420 4.6412 20.6557 1.4588 5.7581 1.4672 -7.2253 4.6412 20.6557 1.4588 105.7181 -5.1834 -30.2455 -31.8346 22.2536 89.9504 -2.3214 6.5318 -13.1390 9.4586 -13359.3087 -2305.7571 -1761.7775 85.3672 473.6420 -36.7828 -29.9014 -121.1549 -5.4417 -2600.7191 -2433.9082 -710.5611 29.0999 -46.1602 3.3843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-09-20T00:00:00.000 0 Wavefunction thifluzamide CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6904.9547328 RMSD=6.225e-09 Dipole=-1.1543877,0.628511,0.2546447 Quadrupole=11.3334959,-0.2688097,-11.0646862,-7.3461708,8.6649938,4.3111147 PG=C01 [X(C13H6Br2F6N2O2S1)] 0 0.7781421449 2.611208498 1.372015254 0 0.3774789809 -2.6355259164 -0.9512145337 0 -4.2079972254 0.8295905956 -0.9992275655 0 -2.131977694 -0.3560901682 2.979245068 0 -3.8620447236 -1.6628454299 3.1348652298 0 -2.2265827803 -2.1892615845 1.8091878908 0 4.6855151159 0.0159713111 -3.0635527542 0 6.544768098 0.5567517635 -2.0704351107 0 4.8737320253 1.9503998067 -2.1042538182 0 4.8273916651 0.1045600834 -0.8224913512 0 -1.3794713238 0.1609904376 -1.6797852861 0 -0.6208747712 -0.0051757705 0.4656594621 0 -4.9878275832 -0.2058003052 1.2228763257 0 -3.0105619411 0.0908389569 0.023399764 0 -3.6393500362 -0.4044237599 1.1433719717 0 0.747637329 0.0184282471 0.1202359228 0 -1.608471554 0.081701839 -0.4875436379 0 -5.4362202682 0.4361242688 0.1793002307 0 1.5503963209 1.1201260863 0.4552456825 0 1.3604653466 -1.0560621409 -0.545370297 0 3.4523160372 0.0967889941 -0.5429647075 0 -2.980598724 -1.168080793 2.267567504 0 2.9033285083 1.1689058332 0.1428702091 0 2.7072067471 -1.0183788306 -0.8912129852 0 -6.868273213 0.824974413 -0.0086822233 0 5.2188689394 0.6500721598 -2.0002501428 0 -0.852951818 0.196456841 1.4279557099 0 3.5150251793 2.0188767401 0.4084595252 0 3.1763167127 -1.8444087928 -1.4061341613 0 -7.4678931455 0.3356000801 0.7584425928 0 -6.9920642191 1.9075644806 0.0868034312 0 -7.2366217559 0.5306901873 -0.9942087485 Gaussian 16 20-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H6Br2F6N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,2.6112,1.372;.3775,-2.6355,-.9512;-4.208,.8296,-.9992;-2.132,-.3561,2.9792;-3.862,-1.6628,3.1349;-2.2266,-2.1893,1.8092;4.6855,.016,-3.0636;6.5448,.5568,-2.0704;4.8737,1.9504,-2.1043;4.8274,.1046,-.8225;-1.3795,.161,-1.6798;-.6209,-.0052,.4657;-4.9878,-.2058,1.2229;-3.0106,.0908,.0234;-3.6393,-.4044,1.1434;.7476,.0184,.1202;-1.6085,.0817,-.4875;-5.4362,.4361,.1793;1.5504,1.1201,.4552;1.3605,-1.0561,-.5454;3.4523,.0968,-.543;-2.9806,-1.1681,2.2676;2.9033,1.1689,.1429;2.7072,-1.0184,-.8912;-6.8683,.825,-.0087;5.2189,.6501,-2.0002;-.853,.1965,1.428;3.515,2.0189,.4085;3.1763,-1.8444,-1.4061;-7.4679,.3356,.7584;-6.9921,1.9076,.0868;-7.2366,.5307,-.9942; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/thifluzamide/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 thifluzamide CONF19 gas 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 79 79 32 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 24.5000000 24.5000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 698 A 668 A 668 1114 698 127 127 3773.3408601085 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0403080278 0.000000 5.752056 0.000000 5.801598 5.747689 0.000000 4.456102 5.190541 4.641545 0.000000 6.550306 5.967890 4.839695 2.173697 0.000000 5.680141 3.821009 4.574568 2.176810 2.170085 0.000000 6.455779 5.481933 9.166132 9.117678 10.691099 8.739780 0.000000 7.023192 7.034113 10.809435 10.080599 11.845823 9.976405 2.176131 0.000000 5.412483 6.525067 9.217109 8.957780 10.808224 9.103092 2.167416 2.176180 0.000000 5.243622 5.227462 9.066154 7.943439 9.710340 7.870572 2.247295 2.170535 2.247707 0.000000 4.469044 3.382040 2.985087 4.747652 5.715803 4.291179 6.222532 7.943727 6.518030 6.266042 0.000000 3.102289 3.150077 3.963606 2.953758 4.514168 3.025491 6.372877 7.621940 6.373338 5.599552 2.281669 0.000000 6.419049 6.278276 2.572531 3.356084 2.654443 3.449979 10.582826 12.017826 10.628704 10.030871 4.645451 4.436655 0.000000 4.746083 4.456653 1.739360 3.115875 3.671737 3.000420 8.292435 9.793138 8.375379 7.883479 2.359283 2.432163 2.331591 0.000000 5.353555 5.049755 2.537101 2.375908 2.366276 2.371680 9.336934 10.722345 9.410889 8.706859 3.660186 3.119277 1.365344 1.376589 0.000000 2.879304 2.885913 5.144851 4.075093 5.758805 4.070926 5.063931 6.220575 5.070062 4.188144 2.790160 1.411630 5.844797 3.760144 4.524519 0.000000 3.943639 3.397399 2.752942 3.533319 4.609109 3.288512 6.801060 8.319046 6.937200 6.444614 1.216622 1.375315 3.798452 1.492315 2.649655 2.434060 0.000000 6.691178 6.671746 1.747076 4.402876 3.952097 4.455441 10.636830 12.190978 10.667838 10.317715 4.470918 4.843996 1.304674 2.455065 2.205606 6.198230 3.901533 0.000000 1.913157 4.178371 5.946343 4.702092 6.649798 5.201036 4.840462 5.624963 4.276091 3.660968 3.749990 2.445574 6.715334 4.695558 5.452636 1.403706 3.456244 7.025441 0.000000 4.179036 1.904121 5.896562 5.010991 6.417704 4.437905 4.306559 5.639502 4.879751 3.666527 3.205521 2.460133 6.644582 4.554642 5.317390 1.404678 3.180006 6.996192 2.402728 0.000000 4.140128 4.133623 7.708798 6.617809 8.373925 6.558090 2.807254 3.479654 2.809612 1.403221 4.964137 4.197452 8.628197 6.487649 7.306618 2.785904 5.061114 8.924287 2.379273 2.388496 0.000000 5.404921 4.877565 4.021088 1.373307 1.331895 1.349616 9.412339 10.607824 9.514634 8.493103 4.462245 3.188655 2.458929 2.573337 1.510278 4.463024 3.321946 3.600613 5.389835 5.173974 7.133118 0.000000 2.847359 4.695811 7.210442 5.977035 7.920930 6.353731 3.845334 4.305059 3.089141 2.401411 4.762388 3.728628 8.082486 6.012537 6.803162 2.443587 4.683564 8.371760 1.389382 2.793669 1.386070 6.678057 0.000000 4.692270 2.836617 7.158680 6.231916 7.731734 5.745034 3.114907 4.312595 3.870264 2.400187 4.325933 3.734141 8.021422 5.895741 6.692926 2.436783 4.471935 8.341282 2.779274 1.390949 1.385664 6.507798 2.427345 0.000000 7.972743 8.084822 2.838709 5.723209 5.010843 5.825424 11.978178 13.573225 11.980513 11.746057 5.775847 6.320137 2.472915 3.927075 3.642059 7.659584 5.333599 1.495767 8.436607 8.458042 10.360033 4.926215 9.778827 9.791151 0.000000 5.910862 5.944299 9.481565 8.935473 10.685597 8.832236 1.348022 1.331031 1.349366 1.355711 6.624198 6.372807 10.737677 8.493023 9.458455 4.988722 7.015975 10.877828 4.439381 4.462606 2.355953 9.420786 3.197480 3.212809 12.251365 0.000000 2.914554 3.898017 4.189082 2.085117 3.927491 2.779182 7.133081 8.191142 6.953253 6.110586 3.152227 1.010213 4.159455 2.576667 2.864622 2.074539 2.062309 4.756357 2.752347 3.219011 4.736010 2.663417 4.087388 4.419174 6.216354 6.987515 0.000000 2.961389 5.775498 7.939840 6.643647 8.683866 7.255104 4.175709 4.178764 2.857359 2.627195 5.636364 4.604968 8.826719 6.815342 7.589306 3.426850 5.550287 9.092987 2.160951 3.873909 2.145591 7.470349 1.080352 3.400976 10.460033 3.252475 4.841468 0.000000 5.772511 2.943860 7.864092 7.044475 8.378077 6.296709 2.913028 4.189670 4.215348 2.620146 4.985150 4.615740 8.732124 6.638239 7.418009 3.420300 5.239075 9.049322 3.859640 2.158639 2.142309 7.201466 3.399118 1.080525 10.486766 3.278327 5.332186 4.281641 0.000000 8.576244 8.561564 3.736356 5.820858 4.758499 5.911880 12.744220 14.297067 12.771778 12.398660 6.560817 6.861743 2.580608 4.524157 3.918360 8.246384 5.995812 2.114995 9.057425 9.031975 11.000075 4.967326 10.422839 10.396503 1.089730 12.987040 6.650192 11.116672 11.078675 0.000000 7.907148 8.719365 3.176873 6.091863 5.642298 6.516165 12.242088 13.774041 12.066470 11.990712 6.137797 6.662894 3.126330 4.376856 4.207412 7.966990 5.713731 2.143442 8.586585 8.885239 10.618879 5.505196 9.923082 10.178090 1.093820 12.451665 6.512701 10.512601 10.940847 1.774425 0.000000 8.611853 8.246290 3.043342 6.529327 5.766162 6.352768 12.111336 13.823373 12.243710 12.072758 5.908714 6.796063 3.242678 4.369048 4.287663 8.077920 5.668719 2.151165 8.925247 8.753807 10.707254 5.624832 10.223447 10.064291 1.092495 12.496624 6.835922 10.944409 10.688314 1.778576 1.767535 0.000000 C13H6Br2F6N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6588,2.9262,-.5801;-.4638,-2.8096,-.1943;3.6775,.3265,2.2654;2.7841,.6625,-2.2769;4.5915,-.538,-2.4079;2.7169,-1.4672,-1.8317;-5.3588,-.9929,1.4761;-6.9384,-.1006,.2744;-5.4434,1.1589,1.2306;-4.9297,-.1158,-.548;.8289,-.485,1.8945;.6587,.1319,-.2956;5.0762,.1279,.1155;2.8414,.0197,.7714;3.7715,-.0601,-.2403;-.7503,.0583,-.3407;1.3603,-.1424,.855;5.1925,.3511,1.3957;-1.5229,1.2225,-.4754;-1.4286,-1.1701,-.2757;-3.5325,-.0507,-.4364;3.4824,-.3647,-1.691;-2.9104,1.1838,-.5373;-2.8178,-1.2311,-.3098;6.4948,.6209,2.0802;-5.6498,-.014,.5962;1.1127,.656,-1.0303;-3.4972,2.0844,-.6456;-3.3381,-2.1766,-.2564;7.3062,.4226,1.3803;6.5555,1.6649,2.401;6.6206,-.0095,2.9635; 0.2240499 0.0728154 0.0658351 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= 668 RedAO= T EigKep= 2.34D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 9.52D-07 NBFU= 665 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= 652 649 652 652 652 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -6904.95473284451 -6904.95473284 1 6.893797779286e+03 -2.399621134775e+04 6.424158283536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633845 LenY= 11323145943 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 4.1643 297.73 0.0041 0.000 124 128 0.53339 125 128 0.33014 126 128 0.12486 127 128 0.27378 -6904.80169629 2 Singlet-A 4.2864 289.25 0.0794 0.000 124 128 -0.25448 125 128 -0.12191 127 128 0.63872 3 Singlet-A 4.3751 283.39 0.0808 0.000 126 128 0.68517 4 Singlet-A 4.8283 256.79 0.0079 0.000 126 129 0.41098 126 130 -0.24837 127 129 0.31735 127 130 0.35416 5 Singlet-A 4.8697 254.60 0.1726 0.000 119 128 -0.11579 121 128 -0.18266 124 128 -0.32835 125 128 0.55359 126 130 0.10363 6 Singlet-A 4.9493 250.51 0.0021 0.000 126 131 -0.16573 127 129 -0.29930 127 130 0.26209 127 131 0.53532 7 Singlet-A 5.0257 246.70 0.0033 0.000 119 128 0.11668 121 128 0.12273 123 128 -0.12817 126 129 -0.14204 126 130 0.14258 126 131 0.57116 127 130 0.22304 8 Singlet-A 5.0386 246.07 0.0128 0.000 119 128 0.33471 121 128 0.37614 122 128 0.14150 123 128 -0.31250 125 128 0.14408 126 131 -0.22905 9 Singlet-A 5.1534 240.59 0.0055 0.000 119 128 0.18166 121 128 0.22309 122 128 0.15252 123 128 0.58735 125 128 0.12384 10 Singlet-A 5.2471 236.29 0.0024 0.000 121 128 -0.14244 122 128 0.35830 123 128 0.10428 126 129 0.18690 126 130 0.33956 127 129 -0.24026 127 130 0.18178 127 131 -0.26538 PT16736.599S 2022-09-20T16:35:51.000 -482.85996 -482.84906 -88.91872 -62.51273 -62.50182 -56.33320 -56.32920 -56.32901 -56.32238 -56.31825 -56.31803 -24.74018 -24.73664 -24.73651 -24.73479 -24.73347 -24.73154 -19.21510 -19.12395 -14.37833 -14.35090 -10.50009 -10.45611 -10.31977 -10.28442 -10.27920 -10.27344 -10.27065 -10.26926 -10.26338 -10.25524 -10.22419 -10.22240 -10.20707 -8.72244 -8.71156 -8.00485 -6.55416 -6.54358 -6.54085 -6.54040 -6.52983 -6.52931 -5.96757 -5.96376 -5.96109 -2.66503 -2.66127 -2.66095 -2.65440 -2.65052 -2.65036 -2.65035 -2.65015 -2.63922 -2.63921 -1.35722 -1.34092 -1.26367 -1.25747 -1.25423 -1.24944 -1.13568 -1.08191 -1.01142 -0.98128 -0.91389 -0.85793 -0.84788 -0.83472 -0.82798 -0.78480 -0.76538 -0.76328 -0.74303 -0.71588 -0.68678 -0.66685 -0.65142 -0.63540 -0.63393 -0.63012 -0.62303 -0.61987 -0.60500 -0.60077 -0.58772 -0.57159 -0.54444 -0.52163 -0.51273 -0.49924 -0.49785 -0.49544 -0.49489 -0.48105 -0.47808 -0.47357 -0.47144 -0.46653 -0.46462 -0.45923 -0.45672 -0.45546 -0.44992 -0.44616 -0.43998 -0.43764 -0.43634 -0.43138 -0.42229 -0.41642 -0.41498 -0.40882 -0.39760 -0.36926 -0.36388 -0.33442 -0.32697 -0.32513 -0.31952 -0.31121 -0.30660 -0.29325 -0.28668 -0.27585 -0.27281 -0.09423 -0.06164 -0.05794 -0.05409 -0.02753 -0.02043 -0.01714 -0.01151 -0.00129 0.01099 0.01497 0.02107 0.02452 0.02748 0.03029 0.03276 0.03770 0.04334 0.04371 0.04779 0.05355 0.05755 0.06072 0.06208 0.06640 0.07052 0.07124 0.07544 0.07751 0.08313 0.08679 0.08979 0.09224 0.09595 0.09976 0.10094 0.10474 0.10787 0.11201 0.11371 0.11457 0.11919 0.12231 0.12533 0.12755 0.13085 0.13508 0.13715 0.14269 0.14592 0.14671 0.15138 0.15451 0.15600 0.15938 0.16104 0.16498 0.16855 0.17249 0.17485 0.17576 0.17731 0.17980 0.18292 0.18562 0.18892 0.19084 0.19451 0.19964 0.20395 0.20892 0.21057 0.21378 0.21651 0.22215 0.22445 0.22885 0.22999 0.23350 0.23889 0.24132 0.24232 0.24681 0.24911 0.25140 0.25611 0.25838 0.26082 0.26394 0.26827 0.27328 0.27775 0.28272 0.28406 0.29159 0.29384 0.29579 0.30012 0.30521 0.30876 0.31315 0.31544 0.31615 0.32421 0.32619 0.32903 0.33204 0.33571 0.33789 0.34160 0.34336 0.34504 0.35192 0.35531 0.35761 0.36246 0.36619 0.36754 0.36906 0.37489 0.38039 0.38219 0.38414 0.38943 0.39467 0.39874 0.40500 0.40669 0.41196 0.41314 0.42335 0.42530 0.42895 0.43369 0.43476 0.44335 0.44698 0.45539 0.46012 0.46733 0.47507 0.48078 0.48309 0.48648 0.49818 0.50812 0.51139 0.51608 0.53052 0.53821 0.54550 0.54721 0.54894 0.55323 0.56439 0.57254 0.57451 0.58245 0.58808 0.59500 0.60018 0.60876 0.61353 0.62583 0.62796 0.63033 0.63807 0.64031 0.64170 0.65224 0.65692 0.66253 0.66805 0.67539 0.67811 0.69373 0.69426 0.69541 0.70455 0.72221 0.72844 0.73418 0.74013 0.74073 0.74481 0.74850 0.75444 0.75628 0.76508 0.77006 0.78248 0.79124 0.79185 0.80867 0.81333 0.82561 0.83197 0.84411 0.84639 0.86043 0.86138 0.87258 0.88195 0.88972 0.89519 0.90436 0.91214 0.91499 0.92418 0.92729 0.93080 0.94502 0.95226 0.95467 0.96591 0.97439 0.98610 0.98807 1.00087 1.00971 1.01348 1.02560 1.03265 1.03658 1.04940 1.06085 1.06914 1.07264 1.08884 1.09717 1.10928 1.12435 1.14571 1.15122 1.15912 1.16925 1.17934 1.19694 1.20469 1.22253 1.24847 1.25395 1.26041 1.26242 1.27882 1.28889 1.29143 1.30459 1.33398 1.34676 1.34932 1.35124 1.35662 1.36477 1.37923 1.38704 1.39482 1.39863 1.41036 1.41373 1.41797 1.42596 1.42849 1.43704 1.43903 1.45391 1.45913 1.47031 1.47388 1.49505 1.49700 1.50576 1.50869 1.51464 1.52159 1.53602 1.53753 1.54030 1.54369 1.55894 1.56313 1.57219 1.59028 1.59787 1.60306 1.61656 1.61979 1.62567 1.63329 1.63868 1.64491 1.65702 1.69775 1.71276 1.71836 1.72537 1.74686 1.76500 1.77529 1.78151 1.79370 1.79814 1.81050 1.81401 1.82510 1.83126 1.83752 1.84691 1.86657 1.88276 1.88792 1.89586 1.91611 1.93287 1.93922 1.94055 1.94740 1.97845 1.98438 1.98626 1.99782 2.01699 2.02011 2.02763 2.03423 2.04200 2.04881 2.05446 2.05903 2.08193 2.09655 2.10522 2.11794 2.13825 2.15240 2.15622 2.17444 2.19934 2.21904 2.22799 2.24423 2.25510 2.27423 2.29042 2.30739 2.34644 2.36779 2.37817 2.39202 2.43350 2.45500 2.46919 2.47948 2.48618 2.51298 2.52100 2.54040 2.55379 2.61150 2.61294 2.63388 2.64415 2.65157 2.65967 2.69374 2.72772 2.73506 2.74024 2.75359 2.76223 2.78259 2.80380 2.82510 2.82913 2.84388 2.85118 2.85965 2.87572 2.88537 2.89580 2.91157 2.93475 2.94073 2.95162 2.97061 2.97866 2.99822 3.00937 3.03990 3.05267 3.05727 3.07900 3.12590 3.14119 3.14976 3.16363 3.19431 3.22702 3.24718 3.27750 3.33887 3.34826 3.35866 3.37002 3.40455 3.51294 3.55919 3.58035 3.58921 3.60608 3.65669 3.68819 3.69520 3.71284 3.72451 3.72568 3.72744 3.73003 3.74214 3.75179 3.75214 3.75496 3.75681 3.75985 3.77662 3.78072 3.78273 3.81882 3.86627 3.88394 3.90564 3.91869 3.92630 3.92895 3.93854 4.02267 4.03066 4.03806 4.05851 4.06143 4.09534 4.09922 4.15176 4.15573 4.16352 4.16492 4.17961 4.19433 4.20827 4.21172 4.22975 4.23976 4.24712 4.38027 4.39324 4.42440 4.49894 4.56243 4.58592 4.66804 4.81071 4.85165 4.89702 4.90567 4.92143 4.94714 4.97734 5.03740 5.10990 5.12065 5.27830 5.33996 5.72305 5.78302 6.28012 6.30605 6.31774 6.33513 6.34016 6.34193 6.34297 6.36270 6.38883 6.39218 6.40255 6.46259 6.48148 6.48922 6.70015 6.71520 6.75405 6.76798 6.77527 6.81323 7.55231 7.58249 7.68161 7.71907 7.74208 7.77106 7.98314 17.26844 17.47321 17.49960 23.45878 23.48515 23.51195 23.64628 23.78759 23.84743 23.86416 23.89646 23.92904 23.98015 24.03385 24.04271 24.12915 35.59839 35.62013 48.01945 48.05505 49.89056 50.01842 66.72988 66.73747 66.74245 66.76031 66.79779 66.81999 189.15549 289.74883 289.77788 289.87909 289.91785 289.96040 289.990971020 .837051020 .87928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br S F F F F F F O O N N C C C C C C C C C C C C C H H H H H H -0.058014 -0.053583 -0.284196 -0.092577 -0.098461 -0.045129 -0.141729 -0.116941 -0.147246 -0.154797 -0.223591 0.223668 0.132575 1.825552 -2.230870 -0.640630 -0.405015 0.206354 0.142434 0.170931 -0.489903 0.159942 0.230433 0.473802 -0.007967 0.500428 0.277052 0.159150 0.160119 0.182132 0.180126 0.165951 -0.00000 2.8707 1.6665 0.7498 3.4030 -169.2586 -173.5495 -182.2420 4.6412 20.6557 1.4588 5.7581 1.4672 -7.2253 4.6412 20.6557 1.4588 105.7181 -5.1834 -30.2455 -31.8346 22.2536 89.9504 -2.3214 6.5318 -13.1390 9.4586 -13359.3087 -2305.7571 -1761.7775 85.3672 473.6420 -36.7828 -29.9014 -121.1549 -5.4417 -2600.7191 -2433.9082 -710.5611 29.0999 -46.1602 3.3843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-09-20T00:00:00.000 0 Electronic spectrum thifluzamide CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6904.9547328 RMSD=6.055e-09 PG=C01 [X(C13H6Br2F6N2O2S1)] 0 0.7781421449 2.611208498 1.372015254 0 0.3774789809 -2.6355259164 -0.9512145337 0 -4.2079972254 0.8295905956 -0.9992275655 0 -2.131977694 -0.3560901682 2.979245068 0 -3.8620447236 -1.6628454299 3.1348652298 0 -2.2265827803 -2.1892615845 1.8091878908 0 4.6855151159 0.0159713111 -3.0635527542 0 6.544768098 0.5567517635 -2.0704351107 0 4.8737320253 1.9503998067 -2.1042538182 0 4.8273916651 0.1045600834 -0.8224913512 0 -1.3794713238 0.1609904376 -1.6797852861 0 -0.6208747712 -0.0051757705 0.4656594621 0 -4.9878275832 -0.2058003052 1.2228763257 0 -3.0105619411 0.0908389569 0.023399764 0 -3.6393500362 -0.4044237599 1.1433719717 0 0.747637329 0.0184282471 0.1202359228 0 -1.608471554 0.081701839 -0.4875436379 0 -5.4362202682 0.4361242688 0.1793002307 0 1.5503963209 1.1201260863 0.4552456825 0 1.3604653466 -1.0560621409 -0.545370297 0 3.4523160372 0.0967889941 -0.5429647075 0 -2.980598724 -1.168080793 2.267567504 0 2.9033285083 1.1689058332 0.1428702091 0 2.7072067471 -1.0183788306 -0.8912129852 0 -6.868273213 0.824974413 -0.0086822233 0 5.2188689394 0.6500721598 -2.0002501428 0 -0.852951818 0.196456841 1.4279557099 0 3.5150251793 2.0188767401 0.4084595252 0 3.1763167127 -1.8444087928 -1.4061341613 0 -7.4678931455 0.3356000801 0.7584425928 0 -6.9920642191 1.9075644806 0.0868034312 0 -7.2366217559 0.5306901873 -0.9942087485 Gaussian 16 20-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H6Br2F6N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7781,2.6112,1.372;.3775,-2.6355,-.9512;-4.208,.8296,-.9992;-2.132,-.3561,2.9792;-3.862,-1.6628,3.1349;-2.2266,-2.1893,1.8092;4.6855,.016,-3.0636;6.5448,.5568,-2.0704;4.8737,1.9504,-2.1043;4.8274,.1046,-.8225;-1.3795,.161,-1.6798;-.6209,-.0052,.4657;-4.9878,-.2058,1.2229;-3.0106,.0908,.0234;-3.6393,-.4044,1.1434;.7476,.0184,.1202;-1.6085,.0817,-.4875;-5.4362,.4361,.1793;1.5504,1.1201,.4552;1.3605,-1.0561,-.5454;3.4523,.0968,-.543;-2.9806,-1.1681,2.2676;2.9033,1.1689,.1429;2.7072,-1.0184,-.8912;-6.8683,.825,-.0087;5.2189,.6501,-2.0002;-.853,.1965,1.428;3.515,2.0189,.4085;3.1763,-1.8444,-1.4061;-7.4679,.3356,.7584;-6.9921,1.9076,.0868;-7.2366,.5307,-.9942; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/thifluzamide/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thifluzamide CONF19 gas 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 79 79 32 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 24.5000000 24.5000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1288 A 1128 A 1128 1704 1288 127 127 3773.3408601085 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0403080278 0.000000 5.752056 0.000000 5.801598 5.747689 0.000000 4.456102 5.190541 4.641545 0.000000 6.550306 5.967890 4.839695 2.173697 0.000000 5.680141 3.821009 4.574568 2.176810 2.170085 0.000000 6.455779 5.481933 9.166132 9.117678 10.691099 8.739780 0.000000 7.023192 7.034113 10.809435 10.080599 11.845823 9.976405 2.176131 0.000000 5.412483 6.525067 9.217109 8.957780 10.808224 9.103092 2.167416 2.176180 0.000000 5.243622 5.227462 9.066154 7.943439 9.710340 7.870572 2.247295 2.170535 2.247707 0.000000 4.469044 3.382040 2.985087 4.747652 5.715803 4.291179 6.222532 7.943727 6.518030 6.266042 0.000000 3.102289 3.150077 3.963606 2.953758 4.514168 3.025491 6.372877 7.621940 6.373338 5.599552 2.281669 0.000000 6.419049 6.278276 2.572531 3.356084 2.654443 3.449979 10.582826 12.017826 10.628704 10.030871 4.645451 4.436655 0.000000 4.746083 4.456653 1.739360 3.115875 3.671737 3.000420 8.292435 9.793138 8.375379 7.883479 2.359283 2.432163 2.331591 0.000000 5.353555 5.049755 2.537101 2.375908 2.366276 2.371680 9.336934 10.722345 9.410889 8.706859 3.660186 3.119277 1.365344 1.376589 0.000000 2.879304 2.885913 5.144851 4.075093 5.758805 4.070926 5.063931 6.220575 5.070062 4.188144 2.790160 1.411630 5.844797 3.760144 4.524519 0.000000 3.943639 3.397399 2.752942 3.533319 4.609109 3.288512 6.801060 8.319046 6.937200 6.444614 1.216622 1.375315 3.798452 1.492315 2.649655 2.434060 0.000000 6.691178 6.671746 1.747076 4.402876 3.952097 4.455441 10.636830 12.190978 10.667838 10.317715 4.470918 4.843996 1.304674 2.455065 2.205606 6.198230 3.901533 0.000000 1.913157 4.178371 5.946343 4.702092 6.649798 5.201036 4.840462 5.624963 4.276091 3.660968 3.749990 2.445574 6.715334 4.695558 5.452636 1.403706 3.456244 7.025441 0.000000 4.179036 1.904121 5.896562 5.010991 6.417704 4.437905 4.306559 5.639502 4.879751 3.666527 3.205521 2.460133 6.644582 4.554642 5.317390 1.404678 3.180006 6.996192 2.402728 0.000000 4.140128 4.133623 7.708798 6.617809 8.373925 6.558090 2.807254 3.479654 2.809612 1.403221 4.964137 4.197452 8.628197 6.487649 7.306618 2.785904 5.061114 8.924287 2.379273 2.388496 0.000000 5.404921 4.877565 4.021088 1.373307 1.331895 1.349616 9.412339 10.607824 9.514634 8.493103 4.462245 3.188655 2.458929 2.573337 1.510278 4.463024 3.321946 3.600613 5.389835 5.173974 7.133118 0.000000 2.847359 4.695811 7.210442 5.977035 7.920930 6.353731 3.845334 4.305059 3.089141 2.401411 4.762388 3.728628 8.082486 6.012537 6.803162 2.443587 4.683564 8.371760 1.389382 2.793669 1.386070 6.678057 0.000000 4.692270 2.836617 7.158680 6.231916 7.731734 5.745034 3.114907 4.312595 3.870264 2.400187 4.325933 3.734141 8.021422 5.895741 6.692926 2.436783 4.471935 8.341282 2.779274 1.390949 1.385664 6.507798 2.427345 0.000000 7.972743 8.084822 2.838709 5.723209 5.010843 5.825424 11.978178 13.573225 11.980513 11.746057 5.775847 6.320137 2.472915 3.927075 3.642059 7.659584 5.333599 1.495767 8.436607 8.458042 10.360033 4.926215 9.778827 9.791151 0.000000 5.910862 5.944299 9.481565 8.935473 10.685597 8.832236 1.348022 1.331031 1.349366 1.355711 6.624198 6.372807 10.737677 8.493023 9.458455 4.988722 7.015975 10.877828 4.439381 4.462606 2.355953 9.420786 3.197480 3.212809 12.251365 0.000000 2.914554 3.898017 4.189082 2.085117 3.927491 2.779182 7.133081 8.191142 6.953253 6.110586 3.152227 1.010213 4.159455 2.576667 2.864622 2.074539 2.062309 4.756357 2.752347 3.219011 4.736010 2.663417 4.087388 4.419174 6.216354 6.987515 0.000000 2.961389 5.775498 7.939840 6.643647 8.683866 7.255104 4.175709 4.178764 2.857359 2.627195 5.636364 4.604968 8.826719 6.815342 7.589306 3.426850 5.550287 9.092987 2.160951 3.873909 2.145591 7.470349 1.080352 3.400976 10.460033 3.252475 4.841468 0.000000 5.772511 2.943860 7.864092 7.044475 8.378077 6.296709 2.913028 4.189670 4.215348 2.620146 4.985150 4.615740 8.732124 6.638239 7.418009 3.420300 5.239075 9.049322 3.859640 2.158639 2.142309 7.201466 3.399118 1.080525 10.486766 3.278327 5.332186 4.281641 0.000000 8.576244 8.561564 3.736356 5.820858 4.758499 5.911880 12.744220 14.297067 12.771778 12.398660 6.560817 6.861743 2.580608 4.524157 3.918360 8.246384 5.995812 2.114995 9.057425 9.031975 11.000075 4.967326 10.422839 10.396503 1.089730 12.987040 6.650192 11.116672 11.078675 0.000000 7.907148 8.719365 3.176873 6.091863 5.642298 6.516165 12.242088 13.774041 12.066470 11.990712 6.137797 6.662894 3.126330 4.376856 4.207412 7.966990 5.713731 2.143442 8.586585 8.885239 10.618879 5.505196 9.923082 10.178090 1.093820 12.451665 6.512701 10.512601 10.940847 1.774425 0.000000 8.611853 8.246290 3.043342 6.529327 5.766162 6.352768 12.111336 13.823373 12.243710 12.072758 5.908714 6.796063 3.242678 4.369048 4.287663 8.077920 5.668719 2.151165 8.925247 8.753807 10.707254 5.624832 10.223447 10.064291 1.092495 12.496624 6.835922 10.944409 10.688314 1.778576 1.767535 0.000000 C13H6Br2F6N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;7;8;9;12;13;10;11;3;27;28;29;30;31;32/rA:32nBr0Br0S0F0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6588,2.9262,-.5801;-.4638,-2.8096,-.1943;3.6775,.3265,2.2654;2.7841,.6625,-2.2769;4.5915,-.538,-2.4079;2.7169,-1.4672,-1.8317;-5.3588,-.9929,1.4761;-6.9384,-.1006,.2744;-5.4434,1.1589,1.2306;-4.9297,-.1158,-.548;.8289,-.485,1.8945;.6587,.1319,-.2956;5.0762,.1279,.1155;2.8414,.0197,.7714;3.7715,-.0601,-.2403;-.7503,.0583,-.3407;1.3603,-.1424,.855;5.1925,.3511,1.3957;-1.5229,1.2225,-.4754;-1.4286,-1.1701,-.2757;-3.5325,-.0507,-.4364;3.4824,-.3647,-1.691;-2.9104,1.1838,-.5373;-2.8178,-1.2311,-.3098;6.4948,.6209,2.0802;-5.6498,-.014,.5962;1.1127,.656,-1.0303;-3.4972,2.0844,-.6456;-3.3381,-2.1766,-.2564;7.3062,.4226,1.3803;6.5555,1.6649,2.401;6.6206,-.0095,2.9635; 0.2240499 0.0728154 0.0658351 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= 1128 RedAO= T EigKep= 1.59D-06 NBF= 1128 NBsUse= 1124 1.00D-06 EigRej= 7.55D-07 NBFU= 1124 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= 1194 1194 1194 1194 1194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -6904.95661840640 -6905.01011161908 -0.053493212679 -6905.06313499983 -0.053023380751 -6905.06452364037 -0.001388640534 -6905.06464669021 -0.000123049844 -6905.06466606374 -0.000019373527 -6905.06466987309 -0.000003809348 -6905.06466994521 -0.000000072123 -6905.06466996892 -0.000000023711 -6905.06466996958 -0.000000000658 -6905.06466996969 -0.000000000116 -6905.06466996967 0.000000000024 -6905.06466997 12 6.893298300018e+03 -2.399670128043e+04 6.425037758360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321281561 LenY= 11319621329 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. 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0.27790 0.28438 0.28484 0.29077 0.29308 0.29556 0.29636 0.30022 0.30169 0.30471 0.30873 0.31380 0.31805 0.31929 0.32000 0.32272 0.32846 0.32939 0.33404 0.33742 0.34036 0.34391 0.34443 0.34564 0.34856 0.35093 0.35611 0.35706 0.35853 0.36345 0.36515 0.36693 0.37263 0.37653 0.37996 0.38046 0.38457 0.38871 0.39147 0.39496 0.40206 0.40269 0.40417 0.40920 0.41563 0.41857 0.42216 0.42500 0.43120 0.43293 0.43868 0.44221 0.44743 0.45015 0.45461 0.45696 0.45798 0.46519 0.46749 0.47118 0.47372 0.47819 0.48214 0.48745 0.49115 0.49579 0.49822 0.50531 0.51058 0.51802 0.52043 0.52163 0.52719 0.53049 0.53442 0.54073 0.54430 0.54938 0.55157 0.55444 0.55926 0.55975 0.56131 0.56791 0.57821 0.58087 0.58430 0.59213 0.59629 0.60206 0.60452 0.61131 0.61341 0.61577 0.61881 0.62603 0.62935 0.63412 0.63718 0.63928 0.64439 0.65350 0.65659 0.65943 0.66185 0.66743 0.66950 0.67466 0.68177 0.68624 0.69025 0.69523 0.70379 0.70641 0.71024 0.71548 0.71653 0.72223 0.72332 0.73018 0.73603 0.74223 0.74544 0.74965 0.75478 0.76075 0.76563 0.76764 0.76798 0.77331 0.78617 0.79972 0.80179 0.80567 0.81083 0.81302 0.81691 0.82252 0.82612 0.83245 0.83369 0.83603 0.84426 0.84653 0.84980 0.85912 0.86795 0.87255 0.87378 0.88114 0.88903 0.90524 0.91845 0.92271 0.92576 0.93275 0.93691 0.93831 0.95023 0.95410 0.95533 0.95982 0.96846 0.97224 0.97813 0.98357 0.99216 0.99550 1.00611 1.01547 1.02314 1.02873 1.03297 1.03747 1.04401 1.04747 1.05521 1.05669 1.06349 1.06582 1.07004 1.07869 1.08323 1.08845 1.09230 1.09864 1.10125 1.10701 1.10990 1.11498 1.12379 1.12456 1.13274 1.13745 1.14039 1.15154 1.15575 1.16246 1.16564 1.16866 1.17463 1.18136 1.18326 1.19071 1.19683 1.20055 1.20725 1.20885 1.21273 1.22004 1.22304 1.22983 1.23787 1.24167 1.24503 1.24959 1.25309 1.25874 1.26318 1.26476 1.26950 1.27564 1.28166 1.28386 1.28724 1.29319 1.29742 1.30468 1.30742 1.31224 1.31681 1.32148 1.32486 1.32981 1.33290 1.34400 1.34824 1.34937 1.35792 1.35894 1.36086 1.36512 1.37291 1.38070 1.38317 1.38444 1.39013 1.39496 1.39986 1.40503 1.40775 1.41824 1.42290 1.42923 1.43465 1.43899 1.44400 1.44523 1.45626 1.46556 1.46875 1.47474 1.48028 1.48821 1.49467 1.49674 1.50298 1.50604 1.51178 1.51624 1.51929 1.53189 1.53410 1.53915 1.54160 1.54412 1.55074 1.55390 1.56031 1.56320 1.56826 1.57278 1.57739 1.58234 1.59434 1.59663 1.60153 1.60877 1.61995 1.62880 1.62981 1.63475 1.64035 1.64133 1.64838 1.65075 1.65915 1.66514 1.67004 1.67711 1.68427 1.69070 1.69304 1.69773 1.70799 1.71456 1.71954 1.72640 1.73771 1.73802 1.74013 1.74901 1.75604 1.76431 1.76886 1.77325 1.77621 1.79275 1.80572 1.80779 1.81498 1.82695 1.83703 1.83811 1.84431 1.85542 1.86045 1.86962 1.87751 1.87990 1.88935 1.89716 1.90492 1.91413 1.91470 1.92264 1.93182 1.93429 1.94070 1.95163 1.96094 1.96891 1.98850 1.99210 2.00258 2.01757 2.02320 2.02890 2.03440 2.03817 2.04538 2.05240 2.05814 2.06452 2.07605 2.08532 2.09784 2.10717 2.11621 2.12677 2.13577 2.13666 2.15853 2.16413 2.16953 2.17823 2.18406 2.19063 2.21142 2.22318 2.22575 2.23493 2.24207 2.24922 2.26718 2.27445 2.28635 2.29772 2.31037 2.31132 2.32963 2.33582 2.34818 2.35355 2.36264 2.36558 2.37034 2.39285 2.39736 2.40746 2.42782 2.45102 2.47711 2.48285 2.50171 2.50968 2.51524 2.52261 2.52822 2.54002 2.55002 2.55117 2.57291 2.59643 2.60759 2.61787 2.63742 2.65952 2.66868 2.68024 2.69479 2.69752 2.71541 2.73197 2.73533 2.75301 2.76295 2.76595 2.78328 2.79187 2.80072 2.81570 2.82702 2.83479 2.84307 2.84813 2.86178 2.87495 2.87764 2.88568 2.89820 2.90146 2.90694 2.91497 2.92652 2.93623 2.94926 2.95268 2.96638 2.97715 2.99161 3.00854 3.02424 3.04017 3.04122 3.04774 3.07586 3.07874 3.09949 3.11203 3.11354 3.11811 3.12972 3.13962 3.15397 3.16982 3.17530 3.18341 3.19002 3.19400 3.19479 3.20171 3.21327 3.21870 3.22556 3.23781 3.23917 3.25179 3.25213 3.25791 3.26634 3.27781 3.28172 3.28923 3.29715 3.30960 3.32926 3.33885 3.33985 3.35176 3.35940 3.36910 3.38003 3.39051 3.39591 3.39928 3.41216 3.42643 3.43192 3.43629 3.45263 3.46747 3.47182 3.48183 3.48915 3.50164 3.50464 3.51041 3.51986 3.52463 3.53831 3.53970 3.54537 3.55073 3.55424 3.56354 3.57546 3.58857 3.59625 3.61084 3.62235 3.62522 3.63300 3.64436 3.64979 3.65956 3.67736 3.69159 3.70043 3.71276 3.71391 3.74243 3.75391 3.76637 3.77541 3.81679 3.82118 3.83884 3.84583 3.85374 3.86367 3.87573 3.89700 3.90950 3.91839 3.93067 3.94610 3.95958 3.98913 4.01862 4.04704 4.06474 4.07614 4.08999 4.09991 4.11686 4.12413 4.12960 4.16303 4.20232 4.20433 4.20607 4.22542 4.23081 4.24712 4.26229 4.26867 4.28377 4.29872 4.30681 4.30909 4.32902 4.34094 4.35405 4.35811 4.38945 4.39940 4.40063 4.42727 4.43626 4.44101 4.48499 4.48541 4.51254 4.51889 4.52414 4.53366 4.56557 4.58442 4.59082 4.59800 4.62573 4.63103 4.63702 4.64254 4.64618 4.65597 4.67074 4.67231 4.68183 4.68860 4.70122 4.70274 4.71532 4.71881 4.72193 4.73163 4.73903 4.74384 4.74702 4.76259 4.76730 4.77937 4.78313 4.79725 4.81185 4.82426 4.84406 4.84610 4.86263 4.87267 4.87373 4.88538 4.90600 4.91970 4.92413 4.93291 4.97856 5.01795 5.02790 5.06170 5.06816 5.08870 5.10693 5.10885 5.11422 5.13012 5.13669 5.15874 5.16265 5.17007 5.18513 5.23314 5.26665 5.28018 5.30921 5.35768 5.36351 5.38710 5.39405 5.45822 5.48393 5.53353 5.58342 5.63119 5.65143 5.66464 5.67107 5.71819 5.73056 5.73792 5.74542 5.78099 5.80872 5.83331 5.87824 5.93453 5.96025 6.05903 6.21032 6.25602 6.29955 6.32993 6.36541 6.39606 6.40607 6.42411 6.44509 6.44882 6.47251 6.48193 6.48872 6.51429 6.52613 6.53323 6.54856 6.55652 6.55986 6.56234 6.56543 6.57909 6.58132 6.58323 6.58502 6.59550 6.60042 6.60090 6.60162 6.60996 6.62672 6.63466 6.63520 6.64580 6.67929 6.68874 6.69486 6.70587 6.71492 6.72446 6.73059 6.75889 6.78731 6.80769 6.81622 6.83003 6.83157 6.83728 6.85929 6.86280 6.87983 6.91001 6.91484 6.91870 6.96214 6.96971 6.98799 7.06272 7.07126 7.08813 7.11899 7.12528 7.12905 7.13518 7.16153 7.16493 7.18993 7.19548 7.24056 7.26079 7.28138 7.28377 7.29320 7.30287 7.30783 7.32967 7.35407 7.36106 7.37799 7.37983 7.38543 7.38794 7.40433 7.41437 7.42578 7.43369 7.44176 7.44493 7.47048 7.50299 7.52670 7.53102 7.57894 7.59139 7.59270 7.60289 7.62256 7.62875 7.65174 7.66344 7.66928 7.67381 7.71005 7.71254 7.71768 7.74543 7.74899 7.77108 7.80278 7.80912 7.82567 7.87125 7.88773 7.89920 7.91292 7.96791 7.98221 8.00237 8.01810 8.02857 8.04541 8.05563 8.09111 8.10081 8.11971 8.12405 8.14750 8.18173 8.22604 8.25713 8.27236 8.31656 8.38033 8.40233 8.47398 8.58189 8.68067 8.72839 8.76077 8.76835 8.77749 8.79753 8.80338 8.83289 8.93705 8.94520 9.02586 9.04320 9.06901 9.08933 9.10056 9.10801 9.12569 9.31987 10.39325 10.44479 10.53128 10.65394 10.66054 10.80456 11.10219 11.18777 11.32459 11.39960 14.42531 14.43145 14.43678 14.45795 14.61307 14.68467 14.85493 14.95395 15.08548 15.09063 17.47166 17.94303 17.98204 19.27291 19.27359 19.27466 19.28528 19.29983 19.31519 19.31890 19.32268 19.33310 19.33656 19.34622 19.34659 19.35328 19.35950 19.36894 19.38800 19.39334 19.39974 19.41838 19.43409 19.43585 19.45344 19.45590 19.46096 19.63170 19.63414 19.82557 19.84534 19.85222 19.86901 24.07086 24.30447 24.37842 24.46068 24.48700 24.87776 24.87899 24.94465 25.15626 25.32004 25.36907 25.45835 25.75444 36.13084 36.29575 48.22730 48.31217 50.24040 50.46441 66.96629 66.99069 67.00020 67.01231 67.02838 67.04715 189.62589 289.80317 289.85577 290.01804 290.11188 290.41300 290.43916 1021.092691021 .19705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Br S F F F F F F O O N N C C C C C C C C C C C C C H H H H H H -0.119475 -0.090261 -0.305985 -0.461447 -0.478031 -0.449007 -0.453314 -0.438242 -0.462473 -0.826357 -0.682400 -0.517655 -0.954464 0.971815 -0.733080 -0.137544 0.286278 0.749435 0.421124 0.401415 0.358065 1.593311 -0.189933 -0.076856 -0.203799 1.702599 0.266647 0.158390 0.157404 0.165394 0.177678 0.170768 -0.00000 2.6798 1.6317 0.6383 3.2018 -167.9530 -173.2278 -180.9645 4.4513 19.8114 1.4371 6.0954 0.8206 -6.9161 4.4513 19.8114 1.4371 94.9850 -4.8354 -31.1121 -32.1581 21.1605 85.2934 -3.7971 6.2613 -12.8323 8.9939 -13251.2207 -2313.8212 -1751.9630 80.7780 449.5082 -38.6701 -28.7162 -128.6873 -6.6093 -2589.0020 -2419.7500 -706.7480 28.0523 -49.6617 3.0055 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA APULGAR 2022-09-20T00:00:00.000 0 Single Point thifluzamide CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6905.06467 RMSD=4.604e-09 Dipole=-1.0706064,0.6063104,0.2700973 Quadrupole=11.2660278,-0.6174084,-10.6486194,-7.0299302,8.2024006,3.9589408 PG=C01 [X(C13H6Br2F6N2O2S1)] 0 0.7781421449 2.611208498 1.372015254 0 0.3774789809 -2.6355259164 -0.9512145337 0 -4.2079972254 0.8295905956 -0.9992275655 0 -2.131977694 -0.3560901682 2.979245068 0 -3.8620447236 -1.6628454299 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