Gaussian 16 GINC-GANDULLAS APULGAR Optimization flusulfamide CONF16 octanol EM64L-G16RevC.01 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 104 104 616 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H7Cl2F3N2O4S)] C1[X(C13H7Cl2F3N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 408.11630959999985 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5911,3.5542,-2.1999;1.1357,-.9729,3.0995;-1.4756,-2.3576,-.2224;-2.9322,2.1767,1.752;-1.6442,3.613,.8116;-3.6332,3.2897,.0562;-1.1558,-3.2125,-1.3454;-2.6373,-2.6231,.5994;5.6288,-.069,.6981;5.465,-.7435,-1.3204;-.1992,-2.3739,.8548;5.0193,-.5868,-.208;-1.5261,-.6849,-.7967;-2.0128,.2905,.0616;-2.0396,1.6114,-.3502;1.0865,-1.9376,.5641;-1.0635,-.37,-2.0623;-1.576,1.9311,-1.6292;-1.0919,.9504,-2.4771;1.833,-1.2703,1.5466;1.6868,-2.1548,-.6774;-2.5651,2.6764,.5719;3.6716,-1.0516,.0553;3.1191,-.8356,1.3071;2.9648,-1.706,-.9393;-2.3731,.0206,1.0452;-.5108,-2.2747,1.8162;-.6911,-1.1283,-2.7367;-.7373,1.2106,-3.4645;1.1686,-2.7016,-1.4499;3.6697,-.3268,2.0857;3.3968,-1.8907,-1.9118; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725517/Gau-12874.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725517/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flusulfamide CONF16 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -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 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7206 1.728 1.4472 1.4475 1.6703 1.7693 1.333 1.3352 1.3353 1.2086 1.2085 1.3885 1.0155 1.4497 1.3874 1.3838 1.3838 1.0818 1.3974 1.5036 1.4028 1.396 1.3842 1.081 1.3838 1.081 1.3785 1.3796 1.079 1.3853 1.3846 1.0808 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 120.6341 109.0125 108.2329 104.2028 109.5625 103.9112 124.7154 112.0308 116.8504 124.0284 118.0383 117.9331 118.284 120.1648 121.5386 119.5864 120.2591 120.1539 118.9668 120.0241 121.0089 119.7066 122.3723 117.9139 118.9602 121.7409 119.2958 121.0979 117.9275 120.9746 119.973 119.7706 120.2562 119.7715 118.5757 121.6524 121.0955 120.6056 118.2818 107.097 107.0868 111.9367 107.3884 111.4674 111.5925 119.0068 119.7129 121.2795 118.68 119.9049 121.4108 119.3617 119.0682 121.56 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 32 61.8185 -147.3593 -168.1539 -17.3317 -53.4131 97.4092 170.3821 -10.8857 37.0353 -144.2325 -73.8357 104.8965 143.1729 -37.8233 -6.394 172.6099 2.6749 -176.9876 -177.4575 2.88 178.7259 -1.5376 0.012 179.7485 -178.8247 1.8151 -0.1346 -179.4948 0.1465 179.9957 -179.5903 0.2589 179.7212 -0.1855 -0.1265 179.9669 1.4546 121.3847 -118.5491 -178.6993 -58.7693 61.297 -1.0872 179.1388 179.8649 0.0909 179.7989 -1.7329 -1.1803 177.2879 0.0958 -179.7615 179.4719 -0.3854 -179.8461 0.0106 0.0634 179.9201 -178.8585 0.4004 0.9181 -179.823 1.2301 -179.9067 -177.2729 1.5904 179.4627 0.2154 -0.8802 179.8725 179.4771 0.6431 -0.1776 -179.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 641 A 616 A 1004 641 2800.4921254893 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= 616 RedAO= T EigKep= 1.05D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.82D-07 NBFU= 613 Berny optimization. local minimum Step number 47 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00409 0.00623 0.00737 0.00976 0.01442 0.01540 0.01737 0.01940 0.02107 0.02155 0.02170 0.02238 0.02270 0.02290 0.02306 0.02319 0.02363 0.02430 0.02466 0.02740 0.02953 0.03036 0.03430 0.10794 0.11080 0.11529 0.11697 0.13025 0.13792 0.15195 0.15521 0.15822 0.15950 0.16009 0.16135 0.16522 0.18762 0.19666 0.21669 0.22059 0.22505 0.23579 0.23698 0.23789 0.24155 0.24792 0.24943 0.24976 0.25439 0.25816 0.26160 0.26663 0.27633 0.29051 0.29928 0.31532 0.32258 0.34264 0.35375 0.35485 0.35812 0.35898 0.35945 0.36109 0.36295 0.37016 0.38330 0.41209 0.42406 0.43799 0.44999 0.45706 0.46299 0.47113 0.47629 0.48089 0.48204 0.48958 0.49234 0.51117 0.53310 0.56634 0.56924 0.60300 0.64804 0.84161 0.95345 0.97583 1.00681 -9.36121020e-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.30763 3.31392 2.75821 2.76061 3.21693 3.38534 2.54946 2.55990 2.55820 2.31968 2.31924 2.67632 1.92469 2.77751 2.62626 2.62931 2.62953 2.04386 2.65349 2.85518 2.65878 2.64350 2.62510 2.04525 2.63007 2.04475 2.61780 2.61838 2.04343 2.62781 2.62954 2.04223 2.04242 2.11923 1.86776 1.88590 1.82624 1.90992 1.83389 2.07183 1.90522 2.01097 2.15783 2.06459 2.06076 2.07261 2.07937 2.12840 2.08265 2.10182 2.09871 2.07784 2.07526 2.13005 2.12727 2.08076 2.07506 2.07271 2.11303 2.09743 2.12191 2.05061 2.11066 2.09408 2.09640 2.09271 2.10046 2.06883 2.11386 2.10975 2.07305 2.10038 1.86058 1.86141 1.95511 1.86583 1.95519 1.95922 2.06633 2.08049 2.13636 2.06202 2.11119 2.10974 2.06892 2.10862 2.10548 1.00105 -2.92949 -3.01238 -0.65974 -1.00107 1.35158 2.75960 -0.46088 0.41836 -2.80212 -1.53413 1.52857 1.87884 -1.24733 -0.42830 2.72871 0.06810 -3.07583 -3.07157 0.06769 3.06086 -0.07953 0.00048 -3.13991 -3.05753 0.08933 0.00255 -3.13378 -0.00615 -3.13892 3.13425 0.00147 -3.13541 0.00897 -0.00292 3.14145 -0.00710 2.08279 -2.10087 -3.13960 -1.04972 1.04981 -0.00816 -3.14069 3.11806 -0.01447 3.11637 -0.02847 -0.01027 3.12807 0.00021 -3.14131 3.13659 -0.00493 3.13828 -0.00338 -0.00599 3.13554 -3.10561 0.01286 0.02708 -3.13764 0.02108 -3.14004 -3.11721 0.00486 3.12321 0.00473 -0.01597 -3.13446 3.13614 0.01403 -0.00789 -3.12999 0.00000 -0.00000 -0.00000 -0.00002 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-0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00010 -0.00002 -0.00008 -0.00000 -0.00013 -0.00005 0.00015 0.00018 0.00011 0.00015 0.00016 0.00020 0.00001 0.00008 -0.00009 -0.00001 -0.00070 -0.00073 -0.00074 -0.00077 0.00006 -0.00001 0.00002 -0.00005 -0.00003 -0.00007 0.00001 -0.00003 -0.00002 -0.00007 0.00004 -0.00000 -0.00002 -0.00000 0.00003 0.00005 -0.00010 -0.00007 -0.00012 -0.00015 -0.00012 -0.00017 0.00005 0.00012 -0.00003 0.00004 -0.00006 -0.00007 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00005 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00005 -0.00002 -0.00004 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00006 0.00002 0.00003 -0.00001 3.30764 3.31391 2.75820 2.76059 3.21690 3.38535 2.54946 2.55989 2.55823 2.31970 2.31926 2.67635 1.92470 2.77752 2.62626 2.62934 2.62952 2.04387 2.65348 2.85518 2.65878 2.64351 2.62511 2.04525 2.63009 2.04475 2.61781 2.61838 2.04343 2.62781 2.62956 2.04223 2.04242 2.11925 1.86778 1.88594 1.82623 1.90989 1.83385 2.07187 1.90524 2.01098 2.15784 2.06458 2.06077 2.07257 2.07940 2.12841 2.08265 2.10182 2.09871 2.07784 2.07526 2.13005 2.12724 2.08075 2.07509 2.07270 2.11304 2.09744 2.12190 2.05062 2.11066 2.09408 2.09641 2.09269 2.10044 2.06886 2.11385 2.10974 2.07304 2.10040 1.86062 1.86144 1.95511 1.86581 1.95517 1.95920 2.06632 2.08049 2.13637 2.06202 2.11118 2.10974 2.06891 2.10863 2.10548 1.00095 -2.92951 -3.01246 -0.65974 -1.00120 1.35153 2.75975 -0.46070 0.41848 -2.80197 -1.53397 1.52877 1.87885 -1.24725 -0.42838 2.72871 0.06740 -3.07656 -3.07231 0.06692 3.06092 -0.07954 0.00050 -3.13996 -3.05755 0.08926 0.00255 -3.13382 -0.00617 -3.13899 3.13429 0.00147 -3.13543 0.00897 -0.00290 3.14150 -0.00720 2.08271 -2.10099 -3.13975 -1.04984 1.04964 -0.00811 -3.14057 3.11803 -0.01443 3.11631 -0.02854 -0.01025 3.12808 0.00018 -3.14132 3.13660 -0.00491 3.13833 -0.00335 -0.00596 3.13555 -3.10561 0.01287 0.02701 -3.13770 0.02102 -3.14006 -3.11725 0.00485 3.12321 0.00472 -0.01594 -3.13443 3.13619 0.01405 -0.00786 -3.13000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001236 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.003703e-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 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7503 1.7536 1.4596 1.4609 1.7023 1.7914 1.3491 1.3546 1.3537 1.2275 1.2273 1.4162 1.0185 1.4698 1.3898 1.3914 1.3915 1.0816 1.4042 1.5109 1.407 1.3989 1.3891 1.0823 1.3918 1.082 1.3853 1.3856 1.0813 1.3906 1.3915 1.0807 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 121.4232 107.0149 108.054 104.6361 109.4303 105.074 118.707 109.1608 115.2202 123.6347 118.2922 118.0731 118.7516 119.1389 121.9486 119.3269 120.4256 120.2475 119.0513 118.9037 122.043 121.8833 119.2185 118.8924 118.7577 121.0679 120.1738 121.5764 117.4916 120.9318 119.9819 120.1148 119.9033 120.3475 118.535 121.1154 120.8798 118.7769 120.3431 106.6036 106.6511 112.0197 106.9042 112.0239 112.2549 118.3918 119.2034 122.4046 118.1451 120.962 120.8794 118.5402 120.8153 120.6349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 57.3559 -167.8476 -172.5966 -37.8001 -57.3569 77.4397 158.1135 -26.4066 23.9703 -160.5498 -87.8992 87.5807 107.6497 -71.4668 -24.5396 156.3438 3.9017 -176.2319 -175.988 3.8784 175.3743 -4.5569 0.0274 -179.9037 -175.1834 5.1181 0.146 -179.5526 -0.3522 -179.8471 179.5791 0.0842 -179.6459 0.5137 -0.1675 179.9921 -0.4068 119.3349 -120.3712 -179.8859 -60.1442 60.1497 -0.4677 -179.9484 178.6517 -0.829 178.555 -1.6314 -0.5882 179.2254 0.0122 -179.9839 179.7136 -0.2825 179.8101 -0.1938 -0.3431 179.653 -177.9384 0.7366 1.5515 -179.7735 1.2076 -179.9109 -178.6032 0.2783 178.9469 0.2708 -0.915 -179.5911 179.6873 0.8037 -0.4519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423441695 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.591,3.5542,-2.1999;1.1357,-.9729,3.0995;-1.4756,-2.3576,-.2224;-2.9322,2.1767,1.752;-1.6442,3.613,.8116;-3.6332,3.2897,.0562;-1.1558,-3.2125,-1.3454;-2.6373,-2.6231,.5994;5.6288,-.069,.6981;5.465,-.7435,-1.3204;-.1992,-2.3739,.8548;5.0193,-.5868,-.208;-1.5261,-.6849,-.7967;-2.0128,.2905,.0616;-2.0397,1.6114,-.3502;1.0865,-1.9376,.5641;-1.0635,-.37,-2.0623;-1.576,1.9311,-1.6292;-1.0919,.9504,-2.4771;1.833,-1.2703,1.5466;1.6868,-2.1548,-.6775;-2.5651,2.6764,.5719;3.6716,-1.0516,.0553;3.1191,-.8356,1.3071;2.9648,-1.706,-.9393;-2.3731,.0206,1.0452;-.5108,-2.2747,1.8163;-.6911,-1.1283,-2.7367;-.7373,1.2106,-3.4645;1.1687,-2.7016,-1.4499;3.6697,-.3268,2.0857;3.3968,-1.8907,-1.9118; 0.000000 7.484219 0.000000 6.234825 4.446453 0.000000 4.394703 5.318199 5.155470 0.000000 3.012555 5.830378 6.061824 2.146212 0.000000 3.054548 7.083358 6.051826 2.146142 2.152021 0.000000 6.834287 5.479357 1.447189 6.464680 7.174872 7.097926 0.000000 6.862223 4.817549 1.447492 4.945045 6.318304 6.020694 2.514838 0.000000 8.582089 5.174204 7.520537 8.913153 8.152741 9.873083 7.751673 8.652289 0.000000 8.308540 6.191188 7.209941 9.406340 8.606152 10.046842 7.066194 8.536122 2.134477 0.000000 6.812601 2.963605 1.670346 5.383493 6.159032 6.671373 2.541536 2.464088 6.269214 6.282727 0.000000 8.050599 5.115768 6.732011 8.643147 7.942326 9.484864 6.805832 7.963769 1.208586 1.208540 5.617459 0.000000 4.465743 4.727440 1.769285 4.081806 4.590497 4.578704 2.612848 2.634509 7.335349 7.010968 2.709510 6.572583 0.000000 3.992962 4.553894 2.716919 2.694461 3.425983 3.408940 3.871066 3.027982 7.676498 7.674396 3.319306 7.091719 1.387426 0.000000 2.719752 5.353694 4.010866 2.352743 2.347957 2.349764 5.004107 4.380642 7.920113 7.925058 4.552171 7.394656 2.394953 1.383819 0.000000 6.705875 2.713114 2.712888 5.872641 6.190910 7.061043 3.209316 3.786569 4.913450 4.914054 1.388525 4.229331 3.201129 3.850034 4.817065 0.000000 3.961862 5.643054 2.739678 4.952376 4.945803 4.948210 2.932968 3.825999 7.245512 6.581121 3.643178 6.362833 1.383809 2.418349 2.794604 3.738732 0.000000 1.720594 6.176313 4.514624 3.651234 2.964958 2.986352 5.168497 5.180130 7.831097 7.538224 5.157445 7.201218 2.745673 2.396013 1.397438 5.183262 2.396909 0.000000 2.665670 6.305489 4.021613 4.772290 4.267317 4.283432 4.314399 4.962115 7.502618 6.870278 4.790577 6.697660 2.384549 2.779939 2.420409 4.725962 1.384246 1.383843 0.000000 7.002631 1.728017 3.906223 5.884800 6.039752 7.272879 4.590055 4.765575 4.070836 4.657113 2.413749 3.701143 4.137380 4.408143 5.186510 1.402755 4.714321 5.652989 5.447655 0.000000 6.756826 3.995699 3.201399 6.782193 6.824998 7.647414 3.105621 4.532872 4.667194 4.084140 2.439805 3.712785 3.535200 4.495827 5.308233 1.396033 3.559127 5.314702 4.538941 2.397948 0.000000 3.066300 5.779462 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9796,-2.7603,-1.3382;-.543,-.2431,2.3336;-.0452,2.6921,-.4994;4.2427,.5319,1.4139;3.8086,-1.592,1.4256;5.0294,-.7357,-.1589;-.844,2.9754,-1.6877;.8409,3.6985,.0804;-4.6187,-2.9777,.5565;-5.6119,-1.8112,-.9715;-1.1332,2.305,.7514;-4.7464,-1.9573,-.1137;.8777,1.1858,-.7969;2.0254,.9466,-.0506;2.6973,-.2624,-.2023;-2.0359,1.2308,.5596;.3755,.2499,-1.6957;2.1927,-1.2147,-1.1024;1.0437,-.9588,-1.845;-1.8837,.0034,1.2304;-3.1001,1.3846,-.3352;3.9421,-.5139,.6164;-3.8106,-.8483,.1206;-2.7757,-1.0373,1.03;-3.9863,.346,-.5715;2.3932,1.6911,.6424;-.6336,2.2989,1.639;-.5156,.454,-2.275;.6726,-1.7023,-2.538;-3.2227,2.3329,-.8402;-2.6585,-1.9778,1.5493;-4.8073,.4655,-1.2642; 0.2569424 0.1172486 0.0985332 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= 616 616 616 616 616 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= 616 RedAO= T EigKep= 1.36D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.70D-07 NBFU= 613 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= 625 625 625 625 625 MxSgAt= 32 MxSgA2= 32. 1 5.49927314e-01 1.88239155e-01 -4.48385022e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 16 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000734032 0.013359565 -0.007184838 -0.005208941 0.002640401 0.013209020 0.001792481 0.005859518 -0.001410824 -0.004329384 -0.005558323 0.013583139 0.010860704 0.012157687 0.005077752 -0.013908460 0.008186852 -0.004994502 0.003379992 -0.008476553 -0.010869984 -0.012300482 -0.003881749 0.009781093 0.016975920 0.013827205 0.022508939 0.012587803 -0.003299786 -0.028414030 0.000980575 -0.006004424 0.006319262 -0.018243423 -0.006716210 0.003887385 -0.001846769 0.002864696 -0.001756241 -0.001751745 -0.001689702 0.005490631 0.000529321 -0.001969825 0.000080020 0.003017005 -0.000338937 -0.001546917 0.002443518 -0.002467378 -0.005098555 0.000694950 -0.004217223 0.000752305 0.001824252 -0.000926501 -0.004447885 0.003239774 0.000616322 -0.004330239 -0.000447962 -0.002439865 -0.004804267 0.003927045 -0.010930915 -0.006145009 -0.004270350 -0.001315405 0.000975959 0.001364095 0.001957536 0.004660276 -0.000922861 -0.002150656 -0.005600159 -0.000290680 0.000412651 0.000411396 -0.001545417 0.000700099 0.000188544 -0.000024371 -0.001778163 0.000778703 0.000060651 0.000881795 -0.000649111 -0.002411709 -0.000372384 0.000310205 0.001030143 0.000268940 -0.000878079 0.002060293 0.000800731 0.000116010 0.028414030 0.006975640 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2528.43676471158 -2528.43677881662 -0.000014105032 -2528.43677895489 -0.000000138275 -2528.43677897971 -0.000000024820 -2528.43677901963 -0.000000039921 -2528.43677902353 -0.000000003898 -2528.43677902363 -0.000000000095 -2528.43677902385 -0.000000000220 -2528.43677902410 -0.000000000252 -2528.43677902411 -0.000000000015 -2528.43677902432 -0.000000000206 -2528.43677902 11 2.521494798886e+03 -1.161098908011e+04 3.740217559930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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) PT179771.500S 2023-01-26T12:45:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.473380 0.266544 0.636096 -0.145297 -0.045326 -0.044790 -0.192685 -0.198352 -0.068476 -0.067431 -0.140741 -0.167994 0.501554 -0.128358 -1.812304 -1.389529 -0.513729 0.550062 -0.575123 1.146801 0.082872 0.862641 -0.056871 -0.241272 -0.219038 0.204548 0.299671 0.204873 0.196189 0.190104 0.203590 0.188392 -0.00000 -101.58156 -101.57942 -89.09991 -24.73257 -24.72846 -24.72845 -19.18138 -19.18130 -19.15268 -19.15223 -14.57619 -14.38147 -10.45318 -10.28095 -10.27306 -10.26690 -10.25910 -10.24328 -10.24186 -10.22968 -10.22449 -10.22367 -10.21666 -10.21639 -10.21169 -9.49636 -9.49410 -8.16131 -7.26101 -7.25890 -7.25108 -7.25079 -7.24897 -7.24827 -6.12419 -6.12380 -6.12219 -1.33726 -1.25836 -1.24967 -1.24627 -1.15705 -1.08322 -1.04787 -0.98188 -0.93502 -0.91919 -0.88426 -0.88116 -0.82648 -0.82068 -0.79233 -0.77798 -0.73757 -0.73045 -0.69126 -0.66669 -0.65743 -0.64270 -0.62185 -0.61538 -0.61280 -0.60094 -0.58330 -0.56974 -0.56122 -0.55530 -0.54374 -0.53979 -0.52384 -0.51353 -0.50774 -0.49414 -0.49261 -0.48528 -0.48141 -0.47693 -0.46674 -0.45915 -0.44899 -0.44863 -0.44026 -0.43741 -0.43318 -0.42661 -0.42336 -0.40271 -0.40140 -0.38369 -0.37682 -0.36834 -0.36266 -0.35340 -0.35034 -0.34793 -0.34295 -0.34279 -0.33990 -0.33858 -0.32327 -0.30531 -0.29225 -0.28513 -0.27398 -0.12130 -0.07797 -0.06224 -0.05024 -0.03500 -0.01330 -0.00903 -0.00230 0.01273 0.01586 0.01989 0.02886 0.03258 0.03668 0.04096 0.04220 0.04373 0.04832 0.05418 0.05767 0.06195 0.06479 0.06807 0.07280 0.07556 0.07797 0.08278 0.08641 0.08756 0.09403 0.09529 0.09761 0.10074 0.10587 0.10797 0.11259 0.11453 0.11923 0.12025 0.12664 0.13276 0.13475 0.13606 0.14016 0.14193 0.14335 0.14488 0.14886 0.15408 0.15668 0.15793 0.16387 0.16474 0.16882 0.17299 0.17426 0.17585 0.17947 0.18908 0.19109 0.19301 0.19418 0.19800 0.19830 0.20512 0.20737 0.20896 0.20949 0.21556 0.21814 0.21855 0.21973 0.22332 0.22818 0.23095 0.23446 0.23491 0.23863 0.24111 0.24431 0.24690 0.24784 0.25186 0.25570 0.26046 0.26258 0.26436 0.26812 0.27141 0.27288 0.27741 0.27939 0.28192 0.28336 0.28697 0.29439 0.29510 0.30054 0.30274 0.30524 0.31278 0.31373 0.31599 0.32058 0.32741 0.32983 0.33456 0.34039 0.34254 0.34587 0.35107 0.35288 0.35600 0.35953 0.36319 0.36797 0.37537 0.37718 0.38460 0.38717 0.39193 0.39893 0.40247 0.40613 0.40724 0.41752 0.41983 0.42539 0.43667 0.43884 0.45151 0.45221 0.46297 0.46866 0.47292 0.47785 0.48699 0.48742 0.49337 0.49761 0.50906 0.51394 0.52626 0.53021 0.53943 0.54031 0.55455 0.56018 0.56591 0.57136 0.57739 0.58008 0.58500 0.58779 0.59881 0.60258 0.61700 0.62078 0.62575 0.63261 0.63665 0.63981 0.64491 0.65075 0.66768 0.67269 0.67396 0.67974 0.68705 0.69220 0.69804 0.70481 0.71317 0.71657 0.71775 0.72324 0.72889 0.74857 0.75478 0.76441 0.78607 0.79682 0.80818 0.81204 0.82341 0.82619 0.82903 0.83923 0.84129 0.84551 0.85331 0.86132 0.87012 0.87116 0.87453 0.87975 0.88242 0.88679 0.89560 0.90514 0.90846 0.91816 0.92000 0.93344 0.93650 0.94478 0.95154 0.95441 0.96398 0.97126 0.97458 0.98907 0.99627 1.00302 1.00998 1.01755 1.02154 1.03774 1.04086 1.04497 1.05070 1.05926 1.07176 1.07323 1.08571 1.09157 1.10006 1.10563 1.11577 1.12540 1.13339 1.14435 1.15697 1.16808 1.17061 1.17774 1.19442 1.19766 1.20315 1.20979 1.21725 1.22889 1.23140 1.24103 1.24882 1.25945 1.26417 1.27726 1.28728 1.30622 1.31187 1.32307 1.34016 1.34867 1.35930 1.38474 1.39848 1.41096 1.42289 1.42763 1.43303 1.46783 1.47212 1.48296 1.48706 1.49306 1.50335 1.51358 1.51826 1.52888 1.53114 1.53303 1.53748 1.54819 1.55791 1.56291 1.57897 1.58642 1.59514 1.61359 1.62369 1.62879 1.64498 1.66242 1.68345 1.68367 1.69584 1.70271 1.71342 1.72753 1.74609 1.74899 1.76196 1.77140 1.78246 1.78771 1.80421 1.81712 1.84975 1.86488 1.87618 1.87679 1.89005 1.89448 1.90437 1.91182 1.91649 1.92432 1.93835 1.94513 1.94860 1.95939 1.96761 1.97781 1.98065 2.00031 2.00135 2.00782 2.02360 2.03743 2.04952 2.05968 2.09142 2.10044 2.12079 2.12816 2.17529 2.18242 2.19766 2.22481 2.23978 2.24670 2.25145 2.28265 2.29066 2.30469 2.31079 2.32258 2.34374 2.35729 2.39915 2.40904 2.43093 2.44753 2.45528 2.46551 2.49333 2.53778 2.54535 2.55013 2.55683 2.56448 2.60025 2.62304 2.64659 2.66337 2.67589 2.68434 2.70102 2.71326 2.73884 2.74113 2.75651 2.75944 2.76200 2.76638 2.77351 2.77763 2.78328 2.79512 2.80040 2.80899 2.81050 2.81728 2.82480 2.84151 2.84217 2.85528 2.86404 2.87543 2.88218 2.88368 2.88724 2.89881 2.92547 2.93391 2.94149 2.95914 2.97861 2.99705 3.01489 3.03508 3.06939 3.07848 3.08634 3.10893 3.11703 3.13039 3.17233 3.18116 3.22344 3.24602 3.27604 3.29270 3.33350 3.34860 3.36184 3.37140 3.43702 3.47089 3.49775 3.49909 3.53887 3.54953 3.55659 3.58173 3.66861 3.67351 3.69556 3.72195 3.73065 3.73499 3.75499 3.76152 3.76518 3.77654 3.79897 3.81097 3.81538 3.84930 3.88665 3.89505 3.91631 3.94863 3.99896 4.08071 4.08749 4.09911 4.14576 4.15357 4.15475 4.19888 4.31500 4.51771 4.68443 4.69746 4.80722 4.81370 4.87462 4.89250 4.93057 4.97226 4.99759 5.04002 5.06969 5.07574 5.08903 5.10640 5.14349 5.15998 5.30351 5.72342 6.24225 6.29558 6.33865 6.35921 6.38373 6.39567 6.41603 6.47717 6.71066 6.75238 8.18630 9.79916 9.82787 17.37251 17.43749 17.57436 23.44324 23.52235 23.58459 23.86728 23.88636 23.91159 23.93194 23.99596 23.99698 24.05899 24.06611 24.13863 24.15047 25.85427 26.07859 26.17750 26.30757 26.69945 26.78021 35.38268 35.54401 49.86141 49.87660 49.90512 49.98240 66.73635 66.76240 66.81952 189.30403 215.79807 215.83333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.515824 0.179427 0.569222 -0.142359 -0.053679 -0.061382 -0.232147 -0.163939 -0.062604 -0.063787 -0.229836 -0.166735 0.143963 -0.073909 -1.366220 -0.993609 -0.333180 0.131435 -0.454145 1.503955 -0.530506 0.854673 0.086534 -0.443713 -0.136851 0.204232 0.315889 0.206866 0.199927 0.192183 0.209130 0.195342 -0.00000 -1.32686733e-01 -8.30932813e-02 8.37631257e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3373 -0.2112 0.2129 0.4513 -196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673 -13.2963 -10.8467 24.1429 -18.5769 -5.1678 8.2673 141.0082 -76.4511 16.9878 62.0266 129.4052 14.6705 18.3297 -14.3625 20.7455 7.7331 -9675.7014 -3799.2372 -1451.5576 -616.5183 -63.7588 -249.4198 71.9617 69.7320 42.3086 -2280.9958 -1677.5655 -816.1506 -65.2195 2.6712 -0.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2528.436779 2.904E-9 9.246E-6 -21.3045144,3.2669951,18.0375193,-5.9086919,4.3595665,-6.0743313 C01 [X(C13H7Cl2F3N2O4S1)] 0.1643731 0.0036541 0.0670422 0.000003486 0.000003725 -0.000004397 0.000002701 -0.000000069 -0.000004748 -0.000015231 -0.000011730 0.000013414 0.000008207 0.000004790 0.000008111 0.000012543 0.000008200 -0.000007686 0.000002918 0.000022731 -0.000010386 -0.000010257 -0.000000718 0.000013797 0.000012307 0.000014304 0.000003795 0.000004308 0.000000208 -0.000002297 0.000000667 -0.000026429 -0.000021359 -0.000023696 0.000006724 -0.000011991 -0.000012623 -0.000009095 -0.000015942 -0.000001007 0.000003613 0.000012755 0.000006769 0.000006731 0.000007877 0.000008537 0.000007616 0.000002371 0.000016590 0.000003918 0.000006204 -0.000004512 0.000002245 -0.000007750 -0.000000143 0.000002101 0.000006011 0.000003606 -0.000007356 -0.000004264 -0.000004703 0.000000687 0.000009304 -0.000005609 -0.000006576 -0.000004877 0.000013503 0.000001747 0.000023424 0.000000120 -0.000001508 0.000001684 0.000009227 -0.000006206 -0.000011912 -0.000007266 -0.000011500 -0.000009296 -0.000000021 0.000007973 0.000007887 0.000002432 0.000007633 0.000011840 -0.000005271 -0.000002419 0.000002186 -0.000001176 -0.000001140 -0.000004152 -0.000011660 -0.000006215 0.000003895 0.000004393 -0.000002958 -0.000010158 -0.000009141 -0.000011026 -0.000003342 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2371,3.8964,-1.4404;.8063,.0483,2.1987;-1.4426,-2.2915,-.3226;-3.7431,1.8853,1.6715;-2.2639,3.4566,1.4653;-3.9083,3.3122,.0479;-1.0378,-3.0022,-1.5314;-2.6587,-2.6524,.402;5.5011,.1387,-.0813;5.5734,-1.4374,-1.5621;-.1904,-2.4881,.8138;5.0062,-.821,-.6651;-1.4665,-.5385,-.691;-2.2353,.3016,.1057;-2.1872,1.6757,-.1081;1.1153,-2.0626,.4676;-.645,-.0471,-1.7008;-1.3553,2.1796,-1.1208;-.5937,1.3248,-1.9124;1.6977,-.9145,1.0352;1.8428,-2.7921,-.4787;-3.0242,2.5804,.7658;3.6588,-1.2567,-.2714;2.976,-.5122,.6842;3.1113,-2.39,-.8647;-2.8642,-.1069,.885;-.5182,-2.1827,1.7285;-.0577,-.715,-2.3176;.0375,1.7307,-2.6919;1.3984,-3.6814,-.9043;3.4223,.3681,1.1244;3.6718,-2.9536,-1.597; Gaussian 16 GINC-GANDULLAS APULGAR Optimization flusulfamide CONF16 octanol EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2371,3.8964,-1.4404;.8063,.0483,2.1987;-1.4426,-2.2915,-.3226;-3.7431,1.8853,1.6715;-2.2639,3.4566,1.4653;-3.9083,3.3122,.0479;-1.0378,-3.0022,-1.5314;-2.6587,-2.6524,.402;5.5011,.1387,-.0813;5.5734,-1.4374,-1.5621;-.1904,-2.4881,.8138;5.0062,-.821,-.6651;-1.4665,-.5385,-.691;-2.2353,.3016,.1057;-2.1872,1.6757,-.1081;1.1153,-2.0626,.4676;-.645,-.0471,-1.7008;-1.3553,2.1796,-1.1208;-.5937,1.3248,-1.9124;1.6977,-.9145,1.0352;1.8428,-2.7921,-.4787;-3.0242,2.5804,.7658;3.6588,-1.2567,-.2714;2.976,-.5122,.6842;3.1113,-2.39,-.8647;-2.8642,-.1069,.885;-.5182,-2.1827,1.7285;-.0577,-.715,-2.3176;.0375,1.7307,-2.6919;1.3984,-3.6814,-.9043;3.4223,.3681,1.1244;3.6718,-2.9536,-1.597; Optimization flusulfamide CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gaussian/octanol/CONF16/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 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7503 1.7536 1.4596 1.4609 1.7023 1.7914 1.3491 1.3546 1.3537 1.2275 1.2273 1.4162 1.0185 1.4698 1.3898 1.3914 1.3915 1.0816 1.4042 1.5109 1.407 1.3989 1.3891 1.0823 1.3918 1.082 1.3853 1.3856 1.0813 1.3906 1.3915 1.0807 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 121.4232 107.0149 108.054 104.6361 109.4303 105.074 118.707 109.1608 115.2202 123.6347 118.2922 118.0731 118.7516 119.1389 121.9486 119.3269 120.4256 120.2475 119.0513 118.9037 122.043 121.8833 119.2185 118.8924 118.7577 121.0679 120.1738 121.5764 117.4916 120.9318 119.9819 120.1148 119.9033 120.3475 118.535 121.1154 120.8798 118.7769 120.3431 106.6036 106.6511 112.0197 106.9042 112.0239 112.2549 118.3918 119.2034 122.4046 118.1451 120.962 120.8794 118.5402 120.8153 120.6349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 32 57.3559 -167.8476 -172.5966 -37.8001 -57.3569 77.4397 158.1135 -26.4066 23.9703 -160.5498 -87.8992 87.5807 107.6497 -71.4668 -24.5396 156.3438 3.9017 -176.2319 -175.988 3.8784 175.3743 -4.5569 0.0274 -179.9037 -175.1834 5.1181 0.146 -179.5526 -0.3522 -179.8471 179.5791 0.0842 -179.6459 0.5137 -0.1675 179.9921 -0.4068 119.3349 -120.3712 -179.8859 -60.1442 60.1497 -0.4677 -179.9484 178.6517 -0.829 178.555 -1.6314 -0.5882 179.2254 0.0122 -179.9839 179.7136 -0.2825 179.8101 -0.1938 -0.3431 179.653 -177.9384 0.7366 1.5515 -179.7735 1.2076 -179.9109 -178.6032 0.2783 178.9469 0.2708 -0.915 -179.5911 179.6873 0.8037 -0.4519 -179.3355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00432 0.00594 0.00823 0.00851 0.01287 0.01502 0.01644 0.01698 0.01739 0.01753 0.01890 0.01925 0.01990 0.02029 0.02318 0.02384 0.02416 0.02638 0.02771 0.02810 0.02972 0.03157 0.03523 0.10579 0.10939 0.11170 0.11191 0.11459 0.11619 0.11631 0.12067 0.12179 0.12281 0.12321 0.12710 0.14888 0.15681 0.16120 0.16369 0.17128 0.18275 0.18700 0.19221 0.19478 0.20175 0.20521 0.21224 0.22143 0.22569 0.23154 0.23679 0.23786 0.23850 0.24123 0.25248 0.25838 0.26678 0.27599 0.31001 0.32498 0.33042 0.33489 0.35669 0.35797 0.36152 0.36235 0.36393 0.36567 0.36660 0.37760 0.38555 0.40015 0.41456 0.43572 0.43605 0.44585 0.45690 0.46873 0.46884 0.47271 0.48648 0.49333 0.50895 0.51400 0.51577 0.53814 0.57650 0.58465 0.75548 Angle between quadratic step and forces= 79.08 degrees. 1 2 0.00041221 0.00000011 0.00000010 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.30763 3.31392 2.75821 2.76061 3.21693 3.38534 2.54946 2.55990 2.55820 2.31968 2.31924 2.67632 1.92469 2.77751 2.62626 2.62931 2.62953 2.04386 2.65349 2.85518 2.65878 2.64350 2.62510 2.04525 2.63007 2.04475 2.61780 2.61838 2.04343 2.62781 2.62954 2.04223 2.04242 2.11923 1.86776 1.88590 1.82624 1.90992 1.83389 2.07183 1.90522 2.01097 2.15783 2.06459 2.06076 2.07261 2.07937 2.12840 2.08265 2.10182 2.09871 2.07784 2.07526 2.13005 2.12727 2.08076 2.07506 2.07271 2.11303 2.09743 2.12191 2.05061 2.11066 2.09408 2.09640 2.09271 2.10046 2.06883 2.11386 2.10975 2.07305 2.10038 1.86058 1.86141 1.95511 1.86583 1.95519 1.95922 2.06633 2.08049 2.13636 2.06202 2.11119 2.10974 2.06892 2.10862 2.10548 1.00105 -2.92949 -3.01238 -0.65974 -1.00107 1.35158 2.75960 -0.46088 0.41836 -2.80212 -1.53413 1.52857 1.87884 -1.24733 -0.42830 2.72871 0.06810 -3.07583 -3.07157 0.06769 3.06086 -0.07953 0.00048 -3.13991 -3.05753 0.08933 0.00255 -3.13378 -0.00615 -3.13892 3.13425 0.00147 -3.13541 0.00897 -0.00292 3.14145 -0.00710 2.08279 -2.10087 -3.13960 -1.04972 1.04981 -0.00816 -3.14069 3.11806 -0.01447 3.11637 -0.02847 -0.01027 3.12807 0.00021 -3.14131 3.13659 -0.00493 3.13828 -0.00338 -0.00599 3.13554 -3.10561 0.01286 0.02708 -3.13764 0.02108 -3.14004 -3.11721 0.00486 3.12321 0.00473 -0.01597 -3.13446 3.13614 0.01403 -0.00789 -3.12999 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00009 0.00003 -0.00001 -0.00002 0.00006 0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00004 -0.00000 -0.00004 -0.00002 0.00008 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00022 -0.00010 -0.00020 -0.00009 -0.00026 -0.00014 0.00018 0.00025 0.00017 0.00024 0.00020 0.00027 -0.00007 -0.00003 -0.00022 -0.00019 -0.00070 -0.00073 -0.00075 -0.00078 0.00006 -0.00002 -0.00001 -0.00009 -0.00003 -0.00008 0.00004 -0.00001 -0.00001 -0.00009 0.00007 -0.00001 -0.00003 0.00001 0.00005 0.00009 -0.00007 -0.00002 -0.00008 -0.00015 -0.00010 -0.00015 0.00003 0.00010 -0.00001 0.00006 -0.00003 -0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00005 0.00004 0.00001 -0.00000 -0.00002 -0.00002 -0.00009 -0.00009 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00005 0.00006 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00009 0.00003 -0.00001 -0.00002 0.00006 0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00004 -0.00000 -0.00004 -0.00002 0.00008 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00022 -0.00010 -0.00020 -0.00009 -0.00026 -0.00014 0.00018 0.00025 0.00017 0.00024 0.00020 0.00027 -0.00007 -0.00003 -0.00022 -0.00019 -0.00070 -0.00073 -0.00075 -0.00078 0.00006 -0.00002 -0.00001 -0.00009 -0.00003 -0.00008 0.00004 -0.00001 -0.00001 -0.00009 0.00007 -0.00001 -0.00003 0.00001 0.00005 0.00009 -0.00007 -0.00002 -0.00008 -0.00015 -0.00010 -0.00015 0.00003 0.00010 -0.00001 0.00006 -0.00003 -0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00005 0.00004 0.00001 -0.00000 -0.00002 -0.00002 -0.00009 -0.00009 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00005 0.00006 0.00004 0.00003 0.00001 3.30764 3.31390 2.75820 2.76058 3.21684 3.38536 2.54945 2.55988 2.55826 2.31971 2.31926 2.67636 1.92470 2.77751 2.62626 2.62933 2.62953 2.04387 2.65348 2.85518 2.65877 2.64351 2.62511 2.04525 2.63009 2.04476 2.61782 2.61838 2.04343 2.62781 2.62956 2.04223 2.04242 2.11924 1.86777 1.88594 1.82624 1.90988 1.83387 2.07190 1.90527 2.01096 2.15784 2.06458 2.06077 2.07257 2.07941 2.12840 2.08265 2.10182 2.09871 2.07783 2.07526 2.13005 2.12725 2.08074 2.07510 2.07271 2.11303 2.09743 2.12190 2.05061 2.11066 2.09408 2.09642 2.09269 2.10045 2.06887 2.11383 2.10974 2.07303 2.10041 1.86062 1.86143 1.95512 1.86581 1.95518 1.95918 2.06633 2.08048 2.13637 2.06203 2.11118 2.10974 2.06891 2.10863 2.10548 1.00083 -2.92959 -3.01258 -0.65982 -1.00132 1.35143 2.75979 -0.46063 0.41853 -2.80188 -1.53393 1.52884 1.87877 -1.24736 -0.42852 2.72853 0.06740 -3.07655 -3.07232 0.06691 3.06092 -0.07955 0.00047 -3.14000 -3.05756 0.08924 0.00258 -3.13380 -0.00616 -3.13901 3.13431 0.00146 -3.13544 0.00898 -0.00288 3.14154 -0.00717 2.08277 -2.10095 -3.13975 -1.04981 1.04966 -0.00813 -3.14059 3.11805 -0.01441 3.11635 -0.02852 -0.01026 3.12806 0.00018 -3.14133 3.13661 -0.00490 3.13833 -0.00335 -0.00598 3.13553 -3.10563 0.01283 0.02699 -3.13773 0.02102 -3.14007 -3.11725 0.00484 3.12322 0.00474 -0.01593 -3.13441 3.13620 0.01407 -0.00786 -3.12998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002140 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.438785e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 641 A 616 A 616 1004 641 104 104 2820.8793620246 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 -0.0453047708 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.676917 0.000000 6.291408 4.109649 0.000000 4.473051 4.934563 5.168561 0.000000 3.112992 4.645565 6.075517 2.167856 0.000000 3.113160 6.124351 6.133384 2.167804 2.175802 0.000000 6.902151 5.159511 1.459581 6.439370 7.225024 7.113844 0.000000 6.949981 4.746391 1.460853 4.835117 6.213444 6.104390 2.547110 0.000000 7.833937 5.219894 7.360610 9.569587 8.584585 9.930995 7.397632 8.637432 0.000000 8.651468 6.251066 7.175673 10.406402 9.723161 10.726347 6.793938 8.549911 2.163787 0.000000 6.851174 3.056895 1.702326 5.699405 6.329547 6.931993 2.546061 2.507739 6.332020 6.322235 0.000000 7.863507 5.157110 6.623170 9.451640 8.700066 9.851960 6.483655 7.952517 1.227523 1.227291 5.654283 0.000000 4.503620 3.722935 1.791444 4.079067 4.609368 4.619137 2.638246 2.661678 7.026859 7.150305 2.773697 6.478877 0.000000 4.038482 3.700875 2.745146 2.689483 3.435638 3.444736 3.876802 2.998872 7.740308 8.171971 3.530584 7.368391 1.389758 0.000000 2.758483 4.114750 4.042188 2.373054 2.377576 2.380060 5.023028 4.383519 7.840438 8.487221 4.708937 7.634728 2.400419 1.391486 0.000000 6.684695 2.747370 2.686957 6.374903 6.548037 7.369010 3.084634 3.820341 4.937846 4.938168 1.416246 4.238352 3.214193 4.116685 5.021305 0.000000 3.996254 4.161976 2.751834 4.970351 4.992122 4.999224 2.985897 3.906882 6.358617 6.373495 3.533829 5.797265 1.391373 2.431827 2.807742 3.444322 0.000000 1.750322 4.498274 4.542595 3.685808 3.023979 3.027700 5.207762 5.231237 7.228750 7.828398 5.185213 7.048377 2.754087 2.409458 1.404165 5.159794 2.408128 0.000000 2.692529 4.526703 4.040505 4.803783 4.329263 4.333452 4.366460 5.043663 6.473508 6.766579 4.704552 6.125354 2.392787 2.795369 2.432649 4.478890 1.389145 1.391774 0.000000 6.155223 1.753649 3.687986 6.151906 5.914906 7.089968 4.292923 4.732797 4.101385 4.694704 2.467847 3.720970 3.623952 4.220341 4.807165 1.406966 3.704934 4.852046 4.353564 0.000000 7.426144 4.038627 3.326958 7.596264 7.725986 8.403309 3.074086 4.588895 4.704363 4.114232 2.428331 3.731921 4.009377 5.152001 6.028262 1.398881 3.901017 5.946244 4.994166 2.416265 0.000000 3.129396 4.810229 5.236588 1.349114 1.354640 1.353740 6.355310 5.258201 8.908439 9.771475 5.807098 8.837722 3.778437 2.500275 1.510896 6.227594 4.318458 2.550623 3.828399 5.880804 7.355345 0.000000 7.203503 3.992601 5.205503 8.272485 7.765901 8.845200 5.166433 6.504721 2.318917 2.316100 4.184536 1.469793 5.192271 6.108188 6.542236 2.768574 4.693484 6.137557 5.238378 2.381184 2.387141 7.775707 0.000000 6.457576 2.704664 4.868618 7.201978 6.619519 7.900949 5.217260 6.034028 2.717682 3.556469 3.734581 2.457174 4.650508 5.306053 5.663322 2.431654 4.360801 5.409582 4.781214 1.385279 2.799044 6.750825 1.390578 0.000000 7.665484 4.543437 4.587093 8.467175 8.276779 9.089752 4.246640 5.913175 3.566434 2.730562 3.705176 2.468259 4.941075 6.064010 6.721382 2.422049 4.505357 6.395078 5.350246 2.790172 1.385589 8.062809 1.391492 2.438000 0.000000 4.907277 3.901664 2.872582 2.315115 3.660032 3.671661 4.190249 2.599081 8.424492 8.885499 3.581087 8.053328 2.150262 1.081566 2.149941 4.453740 3.408026 3.395317 3.876869 4.635303 5.588011 2.694718 6.723728 5.857695 6.631808 0.000000 6.893088 2.636788 2.252423 5.191537 5.909237 6.671719 3.401297 2.561652 6.700417 6.963522 1.018500 6.172658 3.075152 3.428389 4.587614 2.066965 4.041889 5.277207 5.056135 2.645588 3.288907 5.467598 4.722701 4.011254 4.465488 3.244154 0.000000 4.840000 4.661111 2.895343 6.021277 6.048111 6.053184 2.609596 4.232526 6.052237 5.727329 3.600919 5.327772 2.159055 3.412803 3.890016 3.309002 1.082298 3.390338 2.147662 3.789748 3.362719 5.400693 4.276929 4.272603 3.867686 4.301458 4.328586 0.000000 2.807314 5.228774 4.897159 5.775398 5.055404 5.057349 4.990365 6.004397 6.261042 6.477690 5.489977 5.942059 3.378569 3.877365 3.410029 5.053135 2.146821 2.146945 1.082034 4.862592 5.349196 4.695942 5.281758 5.006385 5.455977 4.958886 5.929878 2.476032 0.000000 8.040917 4.887661 3.215824 8.003575 8.365307 8.830534 2.605687 4.384634 5.665858 4.785257 2.626809 4.610270 4.258028 5.485228 6.495319 2.140687 4.244741 6.479223 5.481521 3.392137 1.081335 7.845972 3.374714 3.880154 2.145446 5.843667 3.584784 3.594024 5.859906 0.000000 6.382621 2.846022 5.730160 7.344672 6.479841 7.972793 6.189130 6.828169 2.414038 3.886411 4.615871 2.669258 5.293184 5.748972 5.890300 3.415002 4.969697 5.581031 5.125063 2.151118 3.879693 6.825034 2.155038 1.080700 3.414787 6.309010 4.732756 5.013077 5.279998 4.960833 0.000000 8.428878 5.624079 5.312255 9.438192 9.257560 9.971251 4.710316 6.645447 3.899516 2.432346 4.576667 2.682734 5.749447 6.956275 7.614235 3.404789 5.205200 7.200596 6.049808 3.870894 2.149953 9.002589 2.153390 3.413061 1.080803 7.548805 5.404574 4.409115 6.029174 2.485528 4.301454 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9796,-2.7603,-1.3382;-.543,-.2431,2.3336;-.0452,2.6921,-.4994;4.2427,.5319,1.4139;3.8086,-1.592,1.4256;5.0294,-.7357,-.1589;-.844,2.9754,-1.6877;.8409,3.6985,.0804;-4.6187,-2.9777,.5565;-5.6119,-1.8112,-.9715;-1.1332,2.305,.7514;-4.7464,-1.9573,-.1137;.8777,1.1858,-.7969;2.0254,.9466,-.0506;2.6973,-.2624,-.2023;-2.0359,1.2308,.5596;.3755,.2499,-1.6957;2.1927,-1.2147,-1.1024;1.0437,-.9588,-1.845;-1.8837,.0034,1.2304;-3.1001,1.3846,-.3352;3.9421,-.5139,.6164;-3.8106,-.8483,.1206;-2.7757,-1.0373,1.03;-3.9863,.346,-.5715;2.3932,1.6911,.6424;-.6336,2.2989,1.639;-.5156,.454,-2.275;.6726,-1.7023,-2.538;-3.2227,2.3329,-.8402;-2.6585,-1.9778,1.5493;-4.8073,.4655,-1.2642; 0.2569424 0.1172486 0.0985332 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= 616 RedAO= T EigKep= 1.36D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.70D-07 NBFU= 613 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= 626 626 626 626 626 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43677902428 -2528.43677902386 0.000000000418 -2528.43677902 2 2.521494799235e+03 -1.161098908035e+04 3.740217559829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9880 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= 780000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.35D-14 1.01D-09 XBig12= 3.33D+02 7.12D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.35D-14 1.01D-09 XBig12= 7.84D+01 1.48D+00. 96 vectors produced by pass 2 Test12= 5.35D-14 1.01D-09 XBig12= 6.63D-01 6.66D-02. 96 vectors produced by pass 3 Test12= 5.35D-14 1.01D-09 XBig12= 4.64D-03 5.83D-03. 96 vectors produced by pass 4 Test12= 5.35D-14 1.01D-09 XBig12= 2.25D-05 3.34D-04. 96 vectors produced by pass 5 Test12= 5.35D-14 1.01D-09 XBig12= 6.27D-08 2.10D-05. 70 vectors produced by pass 6 Test12= 5.35D-14 1.01D-09 XBig12= 1.13D-10 7.71D-07. 6 vectors produced by pass 7 Test12= 5.35D-14 1.01D-09 XBig12= 1.54D-13 2.37D-08. 3 vectors produced by pass 8 Test12= 5.35D-14 1.01D-09 XBig12= 2.20D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.445 10.466 348.546 58.872 0.122 247.922 382.792 6.584 418.353 89.482 -4.144 313.967 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32971S 2023-01-26T13:54:07.000 -101.58156 -101.57942 -89.09991 -24.73257 -24.72846 -24.72845 -19.18138 -19.18130 -19.15268 -19.15223 -14.57619 -14.38147 -10.45318 -10.28095 -10.27306 -10.26690 -10.25910 -10.24328 -10.24186 -10.22968 -10.22449 -10.22367 -10.21666 -10.21639 -10.21169 -9.49636 -9.49410 -8.16131 -7.26102 -7.25890 -7.25108 -7.25079 -7.24897 -7.24827 -6.12419 -6.12380 -6.12219 -1.33726 -1.25836 -1.24967 -1.24627 -1.15705 -1.08322 -1.04787 -0.98188 -0.93502 -0.91919 -0.88426 -0.88116 -0.82648 -0.82068 -0.79233 -0.77798 -0.73757 -0.73045 -0.69126 -0.66669 -0.65743 -0.64270 -0.62185 -0.61538 -0.61280 -0.60094 -0.58330 -0.56974 -0.56122 -0.55530 -0.54374 -0.53979 -0.52384 -0.51353 -0.50774 -0.49414 -0.49261 -0.48528 -0.48141 -0.47693 -0.46674 -0.45915 -0.44899 -0.44863 -0.44026 -0.43741 -0.43318 -0.42661 -0.42336 -0.40271 -0.40140 -0.38369 -0.37682 -0.36834 -0.36266 -0.35340 -0.35034 -0.34793 -0.34295 -0.34279 -0.33990 -0.33858 -0.32327 -0.30531 -0.29225 -0.28513 -0.27398 -0.12130 -0.07797 -0.06224 -0.05024 -0.03500 -0.01330 -0.00903 -0.00230 0.01273 0.01586 0.01989 0.02886 0.03258 0.03668 0.04096 0.04220 0.04373 0.04832 0.05418 0.05767 0.06195 0.06479 0.06807 0.07280 0.07556 0.07797 0.08278 0.08641 0.08756 0.09403 0.09529 0.09761 0.10074 0.10587 0.10797 0.11259 0.11453 0.11923 0.12025 0.12664 0.13276 0.13475 0.13606 0.14016 0.14193 0.14335 0.14488 0.14886 0.15408 0.15668 0.15793 0.16387 0.16474 0.16882 0.17299 0.17426 0.17585 0.17947 0.18908 0.19109 0.19301 0.19418 0.19800 0.19830 0.20512 0.20737 0.20896 0.20949 0.21556 0.21814 0.21855 0.21973 0.22332 0.22818 0.23095 0.23446 0.23491 0.23863 0.24111 0.24431 0.24690 0.24784 0.25186 0.25570 0.26046 0.26258 0.26436 0.26812 0.27141 0.27288 0.27741 0.27939 0.28192 0.28336 0.28697 0.29439 0.29510 0.30054 0.30274 0.30524 0.31278 0.31373 0.31599 0.32058 0.32741 0.32983 0.33456 0.34039 0.34254 0.34587 0.35107 0.35288 0.35600 0.35953 0.36319 0.36797 0.37537 0.37718 0.38460 0.38717 0.39193 0.39893 0.40247 0.40613 0.40724 0.41752 0.41983 0.42539 0.43667 0.43884 0.45151 0.45221 0.46297 0.46866 0.47292 0.47785 0.48699 0.48742 0.49337 0.49761 0.50906 0.51394 0.52626 0.53021 0.53943 0.54031 0.55455 0.56018 0.56591 0.57136 0.57739 0.58008 0.58500 0.58779 0.59881 0.60258 0.61700 0.62078 0.62575 0.63261 0.63665 0.63981 0.64491 0.65075 0.66768 0.67269 0.67396 0.67974 0.68705 0.69220 0.69804 0.70481 0.71317 0.71657 0.71775 0.72324 0.72889 0.74857 0.75478 0.76441 0.78607 0.79682 0.80818 0.81204 0.82341 0.82619 0.82903 0.83923 0.84129 0.84551 0.85331 0.86132 0.87012 0.87116 0.87453 0.87975 0.88242 0.88679 0.89560 0.90514 0.90846 0.91816 0.92000 0.93344 0.93650 0.94478 0.95154 0.95441 0.96398 0.97126 0.97458 0.98907 0.99627 1.00302 1.00998 1.01755 1.02154 1.03774 1.04086 1.04497 1.05070 1.05926 1.07176 1.07323 1.08571 1.09157 1.10006 1.10563 1.11577 1.12540 1.13339 1.14435 1.15697 1.16808 1.17061 1.17774 1.19442 1.19766 1.20315 1.20979 1.21725 1.22889 1.23140 1.24103 1.24882 1.25945 1.26417 1.27726 1.28728 1.30622 1.31187 1.32307 1.34016 1.34867 1.35930 1.38474 1.39848 1.41096 1.42289 1.42763 1.43303 1.46783 1.47212 1.48296 1.48706 1.49306 1.50335 1.51358 1.51826 1.52888 1.53114 1.53303 1.53748 1.54819 1.55791 1.56291 1.57897 1.58642 1.59514 1.61359 1.62369 1.62879 1.64498 1.66242 1.68345 1.68367 1.69584 1.70271 1.71342 1.72753 1.74609 1.74899 1.76196 1.77140 1.78246 1.78771 1.80421 1.81712 1.84975 1.86488 1.87618 1.87679 1.89005 1.89448 1.90437 1.91182 1.91649 1.92432 1.93835 1.94513 1.94860 1.95939 1.96761 1.97781 1.98065 2.00031 2.00135 2.00782 2.02360 2.03743 2.04952 2.05968 2.09142 2.10044 2.12079 2.12816 2.17529 2.18242 2.19766 2.22481 2.23978 2.24670 2.25145 2.28265 2.29066 2.30469 2.31079 2.32258 2.34374 2.35729 2.39915 2.40904 2.43093 2.44753 2.45528 2.46551 2.49333 2.53778 2.54535 2.55013 2.55683 2.56448 2.60025 2.62304 2.64659 2.66337 2.67589 2.68434 2.70102 2.71326 2.73884 2.74113 2.75651 2.75944 2.76200 2.76638 2.77351 2.77763 2.78328 2.79512 2.80040 2.80899 2.81050 2.81728 2.82480 2.84151 2.84217 2.85528 2.86404 2.87543 2.88218 2.88368 2.88724 2.89881 2.92547 2.93391 2.94149 2.95914 2.97861 2.99705 3.01489 3.03508 3.06939 3.07848 3.08634 3.10893 3.11703 3.13039 3.17233 3.18116 3.22344 3.24602 3.27604 3.29270 3.33350 3.34860 3.36184 3.37140 3.43702 3.47089 3.49775 3.49909 3.53887 3.54953 3.55659 3.58173 3.66861 3.67351 3.69556 3.72195 3.73065 3.73499 3.75499 3.76152 3.76518 3.77654 3.79897 3.81097 3.81538 3.84930 3.88665 3.89505 3.91631 3.94863 3.99896 4.08071 4.08749 4.09911 4.14576 4.15357 4.15475 4.19888 4.31500 4.51771 4.68443 4.69746 4.80722 4.81370 4.87462 4.89250 4.93057 4.97226 4.99759 5.04002 5.06969 5.07574 5.08903 5.10640 5.14349 5.15998 5.30351 5.72342 6.24225 6.29558 6.33865 6.35921 6.38373 6.39567 6.41603 6.47717 6.71066 6.75238 8.18630 9.79916 9.82787 17.37251 17.43749 17.57436 23.44324 23.52235 23.58459 23.86728 23.88636 23.91159 23.93194 23.99596 23.99698 24.05899 24.06611 24.13863 24.15047 25.85427 26.07859 26.17750 26.30757 26.69945 26.78021 35.38268 35.54401 49.86141 49.87660 49.90512 49.98240 66.73635 66.76240 66.81952 189.30403 215.79807 215.83333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.515824 0.179427 0.569222 -0.142359 -0.053679 -0.061382 -0.232147 -0.163939 -0.062604 -0.063787 -0.229836 -0.166735 0.143963 -0.073909 -1.366220 -0.993609 -0.333180 0.131435 -0.454145 1.503955 -0.530506 0.854673 0.086534 -0.443713 -0.136851 0.204232 0.315889 0.206866 0.199927 0.192183 0.209130 0.195342 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C 0.515824 0.179427 0.569222 -0.142359 -0.053679 -0.061382 -0.232147 -0.163939 -0.062604 -0.063787 0.086052 -0.166735 0.143963 0.130323 -1.366220 -0.993609 -0.126314 0.131435 -0.254218 1.503955 -0.338323 0.854673 0.086534 -0.234583 0.058491 -0.00000 -1.32686712e-01 -8.30932429e-02 8.37631225e-02 3.44445494e+02 1.04662434e+01 3.48546486e+02 5.88723940e+01 1.22230391e-01 2.47922180e+02 -11.2974 0.0008 0.0010 0.0012 7.8123 10.2453 21.9622 25.4698 28.2349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7186 25.1719 28.1696 34.3225 54.3635 63.9680 80.2006 108.1155 123.7108 135.6896 164.0992 175.3374 179.0675 193.3298 236.6826 251.2270 264.8833 283.9376 303.3896 312.3797 341.3358 353.5101 378.0504 394.9393 435.0929 443.2246 458.5261 463.3167 469.4139 495.3193 510.2390 528.9893 548.5787 560.4514 569.5082 593.2269 621.8707 635.4499 660.9674 666.0140 710.2398 727.9103 739.8728 740.8947 753.4364 820.6538 830.7302 847.5209 852.6862 876.4437 909.2192 917.9041 933.1968 993.8654 998.6712 1036.9166 1064.8270 1075.5525 1082.4566 1098.3209 1107.1656 1131.5611 1143.4911 1170.1607 1179.0923 1252.8405 1270.5137 1277.5772 1296.8194 1315.0340 1320.8980 1329.7916 1351.0689 1405.3188 1430.6958 1453.1070 1496.1575 1504.7927 1529.5384 1600.0225 1619.7590 1630.4854 1631.9354 3204.9737 3217.1834 3218.2277 3218.7391 3230.6657 3232.6934 3508.9592 14.0216 14.9660 12.0798 15.6737 10.5463 15.5534 11.4964 7.5362 9.3147 8.5013 8.9023 7.5147 20.4256 12.0004 11.3545 15.3895 12.1965 13.6897 16.8970 7.3182 7.1978 6.7790 8.1946 10.1124 7.1158 5.8697 4.3014 5.2347 6.6692 11.3875 6.1290 6.0094 4.6831 6.7087 3.5448 4.5119 6.8190 7.2882 8.7278 7.4995 4.0312 10.3040 4.6723 5.8534 8.5183 2.3367 4.9359 1.6130 3.1594 2.0932 7.5159 1.4714 1.4501 1.3423 1.3517 8.3863 3.0182 11.4708 6.2654 9.0978 10.1821 3.6779 2.2174 1.2882 1.4752 2.3840 5.5971 4.2399 1.8042 1.4973 5.8036 7.9616 10.2446 2.1760 3.4885 2.1075 2.4191 2.5345 9.1107 6.6631 6.9843 6.1488 6.7927 1.0910 1.0958 1.0911 1.0924 1.0931 1.0954 1.0755 0.0016 0.0056 0.0056 0.0109 0.0184 0.0375 0.0436 0.0519 0.0840 0.0922 0.1412 0.1361 0.3859 0.2643 0.3748 0.5723 0.5042 0.6503 0.9163 0.4207 0.4941 0.4991 0.6900 0.9293 0.7937 0.6794 0.5328 0.6621 0.8658 1.6461 0.9401 0.9908 0.8303 1.2415 0.6774 0.9355 1.5537 1.7339 2.2465 1.9600 1.1981 3.2167 1.5070 1.8931 2.8490 0.9272 2.0070 0.6826 1.3534 0.9474 3.6607 0.7304 0.7440 0.7812 0.7943 5.3126 2.0163 7.8182 4.3253 6.4662 7.3538 2.7746 1.7083 1.0393 1.2084 2.2047 5.3232 4.0774 1.7877 1.5256 5.9661 8.2951 11.0180 2.5319 4.2071 2.6219 3.1905 3.3814 12.5581 10.0503 10.7963 9.6311 10.6585 6.6030 6.6826 6.6580 6.6680 6.7218 6.7446 7.8020 0.3773 0.0597 1.6072 0.1069 4.6624 1.0245 6.9507 2.0119 5.9559 1.3056 2.7801 0.7462 0.1606 3.3485 3.4379 0.0971 1.5975 2.1025 2.9940 3.3167 2.9218 0.7973 6.8338 0.6827 17.4234 5.5461 7.6769 26.8177 35.5606 68.5728 13.2832 12.2365 102.8568 22.5873 24.3063 186.7201 82.1312 173.7081 26.9013 24.3284 29.6819 39.7902 2.8886 74.4505 109.2103 85.7975 23.4771 31.1981 1.2459 48.2401 106.4288 39.6430 28.7113 1.9552 3.1581 153.6240 72.0289 396.9516 174.2093 206.7962 786.6996 196.9340 25.1880 35.2309 19.8091 130.4416 44.2073 374.7227 306.2162 59.4565 83.3019 71.9113 795.5197 30.7654 43.5643 63.3723 66.9359 107.7013 654.8796 37.4233 63.3340 81.0497 9.0652 1.2741 7.4355 1.8721 14.7496 20.9888 9.7069 136.6717 -0.21 -0.02 -0.04 0.02 0.18 0.13 0.01 0.09 0.01 -0.09 -0.11 0.01 -0.19 -0.09 -0.01 -0.13 -0.13 0.01 0.03 0.13 0.01 0.03 0.05 0.04 0.25 -0.09 0.04 0.32 -0.23 -0.12 -0.01 0.08 -0.00 0.26 -0.13 -0.04 -0.04 0.06 -0.01 -0.06 0.00 -0.00 -0.11 -0.02 -0.01 0.04 0.04 -0.00 -0.07 0.10 -0.03 -0.14 0.01 -0.03 -0.12 0.07 -0.04 0.07 0.07 0.05 0.08 -0.05 -0.06 -0.13 -0.09 -0.00 0.18 -0.07 -0.02 0.14 0.02 0.04 0.15 -0.11 -0.08 -0.03 -0.02 0.01 -0.02 0.12 0.01 -0.05 0.14 -0.04 -0.14 0.10 -0.06 0.06 -0.07 -0.11 0.16 0.05 0.09 0.18 -0.17 -0.13 -0.06 -0.01 0.05 0.16 -0.04 -0.14 -0.01 0.03 -0.05 -0.09 -0.01 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0.331031e+09 8.519869 19.617723 0.159296e+08 7.202205 16.583690 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3373 -0.2112 0.2129 0.4513 -196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673 -13.2963 -10.8467 24.1429 -18.5769 -5.1678 8.2673 141.0082 -76.4511 16.9878 62.0266 129.4052 14.6705 18.3297 -14.3625 20.7455 7.7331 -9675.7014 -3799.2372 -1451.5576 -616.5183 -63.7588 -249.4198 71.9617 69.7320 42.3086 -2280.9958 -1677.5655 -816.1506 -65.2195 2.6712 -0.8250 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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) 0 1-A -2528.436779 1.336E-9 9.246E-6 0.1946703 0.2166606 -2528.2201185 -2528.2191743 -2528.2967953 -21.3045146,3.2669956,18.037519,-5.908692,4.3595664,-6.0743313 C01 [X(C13H7Cl2F3N2O4S1)] 0.1643731 0.0036541 0.0670422 -0.0436103 -0.0925745 0.0325803 0.0101056 -1.0783057 0.2053954 0.0075673 0.2172527 -0.0773524 -0.3369326 0.1969914 0.3191454 0.2244716 -0.3259677 -0.3314489 0.3172971 -0.301012 -0.4622658 3.392178 0.1668213 -0.0938869 0.380729 3.3889488 -0.0689187 0.6840415 -0.0683466 2.5058304 -0.6897445 -0.1236764 0.3763257 -0.1130387 -0.5686347 0.16836 0.3971879 0.1758642 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 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EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusulfamide CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 641 A 616 A 616 1004 641 104 104 2820.8793620246 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 -0.0453047708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.676917 0.000000 6.291408 4.109649 0.000000 4.473051 4.934563 5.168561 0.000000 3.112992 4.645565 6.075517 2.167856 0.000000 3.113160 6.124351 6.133384 2.167804 2.175802 0.000000 6.902151 5.159511 1.459581 6.439370 7.225024 7.113844 0.000000 6.949981 4.746391 1.460853 4.835117 6.213444 6.104390 2.547110 0.000000 7.833937 5.219894 7.360610 9.569587 8.584585 9.930995 7.397632 8.637432 0.000000 8.651468 6.251066 7.175673 10.406402 9.723161 10.726347 6.793938 8.549911 2.163787 0.000000 6.851174 3.056895 1.702326 5.699405 6.329547 6.931993 2.546061 2.507739 6.332020 6.322235 0.000000 7.863507 5.157110 6.623170 9.451640 8.700066 9.851960 6.483655 7.952517 1.227523 1.227291 5.654283 0.000000 4.503620 3.722935 1.791444 4.079067 4.609368 4.619137 2.638246 2.661678 7.026859 7.150305 2.773697 6.478877 0.000000 4.038482 3.700875 2.745146 2.689483 3.435638 3.444736 3.876802 2.998872 7.740308 8.171971 3.530584 7.368391 1.389758 0.000000 2.758483 4.114750 4.042188 2.373054 2.377576 2.380060 5.023028 4.383519 7.840438 8.487221 4.708937 7.634728 2.400419 1.391486 0.000000 6.684695 2.747370 2.686957 6.374903 6.548037 7.369010 3.084634 3.820341 4.937846 4.938168 1.416246 4.238352 3.214193 4.116685 5.021305 0.000000 3.996254 4.161976 2.751834 4.970351 4.992122 4.999224 2.985897 3.906882 6.358617 6.373495 3.533829 5.797265 1.391373 2.431827 2.807742 3.444322 0.000000 1.750322 4.498274 4.542595 3.685808 3.023979 3.027700 5.207762 5.231237 7.228750 7.828398 5.185213 7.048377 2.754087 2.409458 1.404165 5.159794 2.408128 0.000000 2.692529 4.526703 4.040505 4.803783 4.329263 4.333452 4.366460 5.043663 6.473508 6.766579 4.704552 6.125354 2.392787 2.795369 2.432649 4.478890 1.389145 1.391774 0.000000 6.155223 1.753649 3.687986 6.151906 5.914906 7.089968 4.292923 4.732797 4.101385 4.694704 2.467847 3.720970 3.623952 4.220341 4.807165 1.406966 3.704934 4.852046 4.353564 0.000000 7.426144 4.038627 3.326958 7.596264 7.725986 8.403309 3.074086 4.588895 4.704363 4.114232 2.428331 3.731921 4.009377 5.152001 6.028262 1.398881 3.901017 5.946244 4.994166 2.416265 0.000000 3.129396 4.810229 5.236588 1.349114 1.354640 1.353740 6.355310 5.258201 8.908439 9.771475 5.807098 8.837722 3.778437 2.500275 1.510896 6.227594 4.318458 2.550623 3.828399 5.880804 7.355345 0.000000 7.203503 3.992601 5.205503 8.272485 7.765901 8.845200 5.166433 6.504721 2.318917 2.316100 4.184536 1.469793 5.192271 6.108188 6.542236 2.768574 4.693484 6.137557 5.238378 2.381184 2.387141 7.775707 0.000000 6.457576 2.704664 4.868618 7.201978 6.619519 7.900949 5.217260 6.034028 2.717682 3.556469 3.734581 2.457174 4.650508 5.306053 5.663322 2.431654 4.360801 5.409582 4.781214 1.385279 2.799044 6.750825 1.390578 0.000000 7.665484 4.543437 4.587093 8.467175 8.276779 9.089752 4.246640 5.913175 3.566434 2.730562 3.705176 2.468259 4.941075 6.064010 6.721382 2.422049 4.505357 6.395078 5.350246 2.790172 1.385589 8.062809 1.391492 2.438000 0.000000 4.907277 3.901664 2.872582 2.315115 3.660032 3.671661 4.190249 2.599081 8.424492 8.885499 3.581087 8.053328 2.150262 1.081566 2.149941 4.453740 3.408026 3.395317 3.876869 4.635303 5.588011 2.694718 6.723728 5.857695 6.631808 0.000000 6.893088 2.636788 2.252423 5.191537 5.909237 6.671719 3.401297 2.561652 6.700417 6.963522 1.018500 6.172658 3.075152 3.428389 4.587614 2.066965 4.041889 5.277207 5.056135 2.645588 3.288907 5.467598 4.722701 4.011254 4.465488 3.244154 0.000000 4.840000 4.661111 2.895343 6.021277 6.048111 6.053184 2.609596 4.232526 6.052237 5.727329 3.600919 5.327772 2.159055 3.412803 3.890016 3.309002 1.082298 3.390338 2.147662 3.789748 3.362719 5.400693 4.276929 4.272603 3.867686 4.301458 4.328586 0.000000 2.807314 5.228774 4.897159 5.775398 5.055404 5.057349 4.990365 6.004397 6.261042 6.477690 5.489977 5.942059 3.378569 3.877365 3.410029 5.053135 2.146821 2.146945 1.082034 4.862592 5.349196 4.695942 5.281758 5.006385 5.455977 4.958886 5.929878 2.476032 0.000000 8.040917 4.887661 3.215824 8.003575 8.365307 8.830534 2.605687 4.384634 5.665858 4.785257 2.626809 4.610270 4.258028 5.485228 6.495319 2.140687 4.244741 6.479223 5.481521 3.392137 1.081335 7.845972 3.374714 3.880154 2.145446 5.843667 3.584784 3.594024 5.859906 0.000000 6.382621 2.846022 5.730160 7.344672 6.479841 7.972793 6.189130 6.828169 2.414038 3.886411 4.615871 2.669258 5.293184 5.748972 5.890300 3.415002 4.969697 5.581031 5.125063 2.151118 3.879693 6.825034 2.155038 1.080700 3.414787 6.309010 4.732756 5.013077 5.279998 4.960833 0.000000 8.428878 5.624079 5.312255 9.438192 9.257560 9.971251 4.710316 6.645447 3.899516 2.432346 4.576667 2.682734 5.749447 6.956275 7.614235 3.404789 5.205200 7.200596 6.049808 3.870894 2.149953 9.002589 2.153390 3.413061 1.080803 7.548805 5.404574 4.409115 6.029174 2.485528 4.301454 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9796,-2.7603,-1.3382;-.543,-.2431,2.3336;-.0452,2.6921,-.4994;4.2427,.5319,1.4139;3.8086,-1.592,1.4256;5.0294,-.7357,-.1589;-.844,2.9754,-1.6877;.8409,3.6985,.0804;-4.6187,-2.9777,.5565;-5.6119,-1.8112,-.9715;-1.1332,2.305,.7514;-4.7464,-1.9573,-.1137;.8777,1.1858,-.7969;2.0254,.9466,-.0506;2.6973,-.2624,-.2023;-2.0359,1.2308,.5596;.3755,.2499,-1.6957;2.1927,-1.2147,-1.1024;1.0437,-.9588,-1.845;-1.8837,.0034,1.2304;-3.1001,1.3846,-.3352;3.9421,-.5139,.6164;-3.8106,-.8483,.1206;-2.7757,-1.0373,1.03;-3.9863,.346,-.5715;2.3932,1.6911,.6424;-.6336,2.2989,1.639;-.5156,.454,-2.275;.6726,-1.7023,-2.538;-3.2227,2.3329,-.8402;-2.6585,-1.9778,1.5493;-4.8073,.4655,-1.2642; 0.2569424 0.1172486 0.0985332 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= 616 RedAO= T EigKep= 1.36D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.70D-07 NBFU= 613 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= 625 625 625 625 625 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43677902415 -2528.43677902424 -0.000000000087 -2528.43677902 2 2.521494799138e+03 -1.161098907990e+04 3.740217559471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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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1.30622 1.31187 1.32307 1.34016 1.34867 1.35930 1.38474 1.39848 1.41096 1.42289 1.42763 1.43303 1.46783 1.47212 1.48296 1.48706 1.49306 1.50335 1.51358 1.51826 1.52888 1.53114 1.53303 1.53748 1.54819 1.55791 1.56291 1.57897 1.58642 1.59514 1.61359 1.62369 1.62879 1.64498 1.66242 1.68345 1.68367 1.69584 1.70271 1.71342 1.72753 1.74609 1.74899 1.76196 1.77140 1.78246 1.78771 1.80421 1.81712 1.84975 1.86488 1.87618 1.87679 1.89005 1.89448 1.90437 1.91182 1.91649 1.92432 1.93835 1.94513 1.94860 1.95939 1.96761 1.97781 1.98065 2.00031 2.00135 2.00782 2.02360 2.03743 2.04952 2.05968 2.09142 2.10044 2.12079 2.12816 2.17529 2.18242 2.19766 2.22481 2.23978 2.24670 2.25145 2.28265 2.29066 2.30469 2.31079 2.32258 2.34374 2.35729 2.39915 2.40904 2.43093 2.44753 2.45528 2.46551 2.49333 2.53778 2.54535 2.55013 2.55683 2.56448 2.60025 2.62304 2.64659 2.66337 2.67589 2.68434 2.70102 2.71326 2.73884 2.74113 2.75651 2.75944 2.76200 2.76638 2.77351 2.77763 2.78328 2.79512 2.80040 2.80899 2.81050 2.81728 2.82480 2.84151 2.84217 2.85528 2.86404 2.87543 2.88218 2.88368 2.88724 2.89881 2.92547 2.93391 2.94149 2.95914 2.97861 2.99705 3.01489 3.03508 3.06939 3.07848 3.08634 3.10893 3.11703 3.13039 3.17233 3.18116 3.22344 3.24602 3.27604 3.29270 3.33350 3.34860 3.36184 3.37140 3.43702 3.47089 3.49775 3.49909 3.53887 3.54953 3.55659 3.58173 3.66861 3.67351 3.69556 3.72195 3.73065 3.73499 3.75499 3.76152 3.76518 3.77654 3.79897 3.81097 3.81538 3.84930 3.88665 3.89505 3.91631 3.94863 3.99896 4.08071 4.08749 4.09911 4.14576 4.15357 4.15475 4.19888 4.31500 4.51771 4.68443 4.69746 4.80722 4.81370 4.87462 4.89250 4.93057 4.97226 4.99759 5.04002 5.06969 5.07574 5.08903 5.10640 5.14349 5.15998 5.30351 5.72342 6.24225 6.29558 6.33865 6.35921 6.38373 6.39567 6.41603 6.47717 6.71066 6.75238 8.18630 9.79916 9.82787 17.37251 17.43749 17.57436 23.44324 23.52235 23.58459 23.86728 23.88636 23.91159 23.93194 23.99596 23.99698 24.05899 24.06611 24.13863 24.15047 25.85427 26.07859 26.17750 26.30757 26.69945 26.78021 35.38268 35.54401 49.86141 49.87660 49.90512 49.98240 66.73635 66.76240 66.81952 189.30403 215.79807 215.83333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.515824 0.179427 0.569222 -0.142359 -0.053679 -0.061382 -0.232147 -0.163939 -0.062604 -0.063787 -0.229836 -0.166735 0.143963 -0.073909 -1.366220 -0.993609 -0.333180 0.131435 -0.454145 1.503955 -0.530506 0.854673 0.086534 -0.443713 -0.136851 0.204232 0.315889 0.206866 0.199927 0.192183 0.209130 0.195342 -0.00000 -0.3373 -0.2112 0.2129 0.4513 -196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673 -13.2963 -10.8467 24.1429 -18.5769 -5.1678 8.2673 141.0082 -76.4511 16.9878 62.0266 129.4052 14.6705 18.3297 -14.3625 20.7455 7.7331 -9675.7014 -3799.2372 -1451.5576 -616.5183 -63.7588 -249.4198 71.9617 69.7320 42.3086 -2280.9958 -1677.5655 -816.1506 -65.2195 2.6712 -0.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-01-26T00:00:00.000 0 Wavefunction flusulfamide CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.436779 RMSD=4.373e-10 Dipole=0.1643731,0.0036541,0.0670422 Quadrupole=-21.3045146,3.2669956,18.0375191,-5.908692,4.3595664,-6.0743313 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -1.2371246058 3.8964214183 -1.4404245402 0 0.8063405872 0.0482710307 2.1987210215 0 -1.4425912926 -2.2914765033 -0.3226089688 0 -3.7430781894 1.8853039455 1.6714540097 0 -2.2638936948 3.4566413639 1.4652690842 0 -3.908347411 3.3122001574 0.0478696925 0 -1.037762197 -3.0022490259 -1.5314481453 0 -2.6586611909 -2.6524020397 0.4019590533 0 5.5010691868 0.1387393749 -0.0813306352 0 5.5734292377 -1.4373819567 -1.5620668169 0 -0.1904325493 -2.4880602281 0.8137747939 0 5.0062010006 -0.8210401943 -0.6650622418 0 -1.4664595102 -0.5384774576 -0.6909767749 0 -2.2352661867 0.3016076416 0.1056545367 0 -2.1871925437 1.6757422386 -0.1080652812 0 1.1153120328 -2.0626431768 0.4676468762 0 -0.645043942 -0.0471405099 -1.7008204024 0 -1.3552575354 2.1795824546 -1.1208378841 0 -0.5937410322 1.3248412736 -1.9123831726 0 1.6977188718 -0.9144874379 1.0351813135 0 1.8427756579 -2.7921386535 -0.478662194 0 -3.024228407 2.5804396792 0.7658333621 0 3.6587614979 -1.2566588757 -0.271443711 0 2.975990986 -0.5121877159 0.6842201466 0 3.1112883057 -2.3900339867 -0.8647249564 0 -2.8642154974 -0.1068836866 0.8849770669 0 -0.5181544351 -2.1827021168 1.728486397 0 -0.0577064254 -0.7149999705 -2.3175599089 0 0.0374505363 1.7307198224 -2.6919074319 0 1.398435978 -3.681355586 -0.9042678477 0 3.4223298752 0.3681122325 1.1244095022 0 3.6718462138 -2.9536494091 -1.5970149175 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2371,3.8964,-1.4404;.8063,.0483,2.1987;-1.4426,-2.2915,-.3226;-3.7431,1.8853,1.6715;-2.2639,3.4566,1.4653;-3.9083,3.3122,.0479;-1.0378,-3.0022,-1.5314;-2.6587,-2.6524,.402;5.5011,.1387,-.0813;5.5734,-1.4374,-1.5621;-.1904,-2.4881,.8138;5.0062,-.821,-.6651;-1.4665,-.5385,-.691;-2.2353,.3016,.1057;-2.1872,1.6757,-.1081;1.1153,-2.0626,.4676;-.645,-.0471,-1.7008;-1.3553,2.1796,-1.1208;-.5937,1.3248,-1.9124;1.6977,-.9145,1.0352;1.8428,-2.7921,-.4787;-3.0242,2.5804,.7658;3.6588,-1.2567,-.2714;2.976,-.5122,.6842;3.1113,-2.39,-.8647;-2.8642,-.1069,.885;-.5182,-2.1827,1.7285;-.0577,-.715,-2.3176;.0375,1.7307,-2.6919;1.3984,-3.6814,-.9043;3.4223,.3681,1.1244;3.6718,-2.9536,-1.597; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flusulfamide CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 641 A 616 A 616 1004 641 104 104 2820.8793620246 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 -0.0453047708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.676917 0.000000 6.291408 4.109649 0.000000 4.473051 4.934563 5.168561 0.000000 3.112992 4.645565 6.075517 2.167856 0.000000 3.113160 6.124351 6.133384 2.167804 2.175802 0.000000 6.902151 5.159511 1.459581 6.439370 7.225024 7.113844 0.000000 6.949981 4.746391 1.460853 4.835117 6.213444 6.104390 2.547110 0.000000 7.833937 5.219894 7.360610 9.569587 8.584585 9.930995 7.397632 8.637432 0.000000 8.651468 6.251066 7.175673 10.406402 9.723161 10.726347 6.793938 8.549911 2.163787 0.000000 6.851174 3.056895 1.702326 5.699405 6.329547 6.931993 2.546061 2.507739 6.332020 6.322235 0.000000 7.863507 5.157110 6.623170 9.451640 8.700066 9.851960 6.483655 7.952517 1.227523 1.227291 5.654283 0.000000 4.503620 3.722935 1.791444 4.079067 4.609368 4.619137 2.638246 2.661678 7.026859 7.150305 2.773697 6.478877 0.000000 4.038482 3.700875 2.745146 2.689483 3.435638 3.444736 3.876802 2.998872 7.740308 8.171971 3.530584 7.368391 1.389758 0.000000 2.758483 4.114750 4.042188 2.373054 2.377576 2.380060 5.023028 4.383519 7.840438 8.487221 4.708937 7.634728 2.400419 1.391486 0.000000 6.684695 2.747370 2.686957 6.374903 6.548037 7.369010 3.084634 3.820341 4.937846 4.938168 1.416246 4.238352 3.214193 4.116685 5.021305 0.000000 3.996254 4.161976 2.751834 4.970351 4.992122 4.999224 2.985897 3.906882 6.358617 6.373495 3.533829 5.797265 1.391373 2.431827 2.807742 3.444322 0.000000 1.750322 4.498274 4.542595 3.685808 3.023979 3.027700 5.207762 5.231237 7.228750 7.828398 5.185213 7.048377 2.754087 2.409458 1.404165 5.159794 2.408128 0.000000 2.692529 4.526703 4.040505 4.803783 4.329263 4.333452 4.366460 5.043663 6.473508 6.766579 4.704552 6.125354 2.392787 2.795369 2.432649 4.478890 1.389145 1.391774 0.000000 6.155223 1.753649 3.687986 6.151906 5.914906 7.089968 4.292923 4.732797 4.101385 4.694704 2.467847 3.720970 3.623952 4.220341 4.807165 1.406966 3.704934 4.852046 4.353564 0.000000 7.426144 4.038627 3.326958 7.596264 7.725986 8.403309 3.074086 4.588895 4.704363 4.114232 2.428331 3.731921 4.009377 5.152001 6.028262 1.398881 3.901017 5.946244 4.994166 2.416265 0.000000 3.129396 4.810229 5.236588 1.349114 1.354640 1.353740 6.355310 5.258201 8.908439 9.771475 5.807098 8.837722 3.778437 2.500275 1.510896 6.227594 4.318458 2.550623 3.828399 5.880804 7.355345 0.000000 7.203503 3.992601 5.205503 8.272485 7.765901 8.845200 5.166433 6.504721 2.318917 2.316100 4.184536 1.469793 5.192271 6.108188 6.542236 2.768574 4.693484 6.137557 5.238378 2.381184 2.387141 7.775707 0.000000 6.457576 2.704664 4.868618 7.201978 6.619519 7.900949 5.217260 6.034028 2.717682 3.556469 3.734581 2.457174 4.650508 5.306053 5.663322 2.431654 4.360801 5.409582 4.781214 1.385279 2.799044 6.750825 1.390578 0.000000 7.665484 4.543437 4.587093 8.467175 8.276779 9.089752 4.246640 5.913175 3.566434 2.730562 3.705176 2.468259 4.941075 6.064010 6.721382 2.422049 4.505357 6.395078 5.350246 2.790172 1.385589 8.062809 1.391492 2.438000 0.000000 4.907277 3.901664 2.872582 2.315115 3.660032 3.671661 4.190249 2.599081 8.424492 8.885499 3.581087 8.053328 2.150262 1.081566 2.149941 4.453740 3.408026 3.395317 3.876869 4.635303 5.588011 2.694718 6.723728 5.857695 6.631808 0.000000 6.893088 2.636788 2.252423 5.191537 5.909237 6.671719 3.401297 2.561652 6.700417 6.963522 1.018500 6.172658 3.075152 3.428389 4.587614 2.066965 4.041889 5.277207 5.056135 2.645588 3.288907 5.467598 4.722701 4.011254 4.465488 3.244154 0.000000 4.840000 4.661111 2.895343 6.021277 6.048111 6.053184 2.609596 4.232526 6.052237 5.727329 3.600919 5.327772 2.159055 3.412803 3.890016 3.309002 1.082298 3.390338 2.147662 3.789748 3.362719 5.400693 4.276929 4.272603 3.867686 4.301458 4.328586 0.000000 2.807314 5.228774 4.897159 5.775398 5.055404 5.057349 4.990365 6.004397 6.261042 6.477690 5.489977 5.942059 3.378569 3.877365 3.410029 5.053135 2.146821 2.146945 1.082034 4.862592 5.349196 4.695942 5.281758 5.006385 5.455977 4.958886 5.929878 2.476032 0.000000 8.040917 4.887661 3.215824 8.003575 8.365307 8.830534 2.605687 4.384634 5.665858 4.785257 2.626809 4.610270 4.258028 5.485228 6.495319 2.140687 4.244741 6.479223 5.481521 3.392137 1.081335 7.845972 3.374714 3.880154 2.145446 5.843667 3.584784 3.594024 5.859906 0.000000 6.382621 2.846022 5.730160 7.344672 6.479841 7.972793 6.189130 6.828169 2.414038 3.886411 4.615871 2.669258 5.293184 5.748972 5.890300 3.415002 4.969697 5.581031 5.125063 2.151118 3.879693 6.825034 2.155038 1.080700 3.414787 6.309010 4.732756 5.013077 5.279998 4.960833 0.000000 8.428878 5.624079 5.312255 9.438192 9.257560 9.971251 4.710316 6.645447 3.899516 2.432346 4.576667 2.682734 5.749447 6.956275 7.614235 3.404789 5.205200 7.200596 6.049808 3.870894 2.149953 9.002589 2.153390 3.413061 1.080803 7.548805 5.404574 4.409115 6.029174 2.485528 4.301454 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9796,-2.7603,-1.3382;-.543,-.2431,2.3336;-.0452,2.6921,-.4994;4.2427,.5319,1.4139;3.8086,-1.592,1.4256;5.0294,-.7357,-.1589;-.844,2.9754,-1.6877;.8409,3.6985,.0804;-4.6187,-2.9777,.5565;-5.6119,-1.8112,-.9715;-1.1332,2.305,.7514;-4.7464,-1.9573,-.1137;.8777,1.1858,-.7969;2.0254,.9466,-.0506;2.6973,-.2624,-.2023;-2.0359,1.2308,.5596;.3755,.2499,-1.6957;2.1927,-1.2147,-1.1024;1.0437,-.9588,-1.845;-1.8837,.0034,1.2304;-3.1001,1.3846,-.3352;3.9421,-.5139,.6164;-3.8106,-.8483,.1206;-2.7757,-1.0373,1.03;-3.9863,.346,-.5715;2.3932,1.6911,.6424;-.6336,2.2989,1.639;-.5156,.454,-2.275;.6726,-1.7023,-2.538;-3.2227,2.3329,-.8402;-2.6585,-1.9778,1.5493;-4.8073,.4655,-1.2642; 0.2569424 0.1172486 0.0985332 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= 616 RedAO= T EigKep= 1.36D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.70D-07 NBFU= 613 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= 625 625 625 625 625 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43677902415 -2528.43677902387 0.000000000281 -2528.43677902 2 2.521494799139e+03 -1.161098907990e+04 3.740217559471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6099 343.46 0.1620 0.000 100 105 -0.15436 103 105 0.15610 104 105 0.66372 -2528.30411894 2 Singlet-A 3.7804 327.97 0.0168 0.000 100 105 0.52654 102 105 0.18407 103 105 0.41573 3 Singlet-A 3.8512 321.94 0.0800 0.000 100 105 -0.41778 103 105 0.50119 104 105 -0.22738 4 Singlet-A 4.1619 297.91 0.1327 0.000 102 105 0.66684 103 105 -0.20240 5 Singlet-A 4.3985 281.88 0.0011 0.000 94 105 -0.30042 95 105 0.16590 97 105 0.12936 98 105 0.57156 6 Singlet-A 4.5120 274.79 0.0013 0.000 101 105 0.70026 7 Singlet-A 4.6899 264.36 0.0767 0.000 104 106 0.68050 8 Singlet-A 4.9920 248.37 0.0022 0.000 101 106 -0.34401 101 107 -0.10607 102 106 -0.17933 102 107 0.14188 103 107 -0.20883 104 106 0.11349 104 107 0.49917 9 Singlet-A 5.0469 245.66 0.0572 0.000 102 106 0.17220 103 106 0.65292 104 107 -0.10396 104 108 -0.11946 10 Singlet-A 5.2028 238.30 0.0099 0.000 101 106 0.14635 102 106 0.39413 102 107 -0.18696 103 107 0.29135 104 107 0.43898 PT14800.900S 2023-01-26T14:26:19.000 -101.58156 -101.57942 -89.09991 -24.73257 -24.72846 -24.72845 -19.18138 -19.18130 -19.15268 -19.15223 -14.57619 -14.38147 -10.45318 -10.28095 -10.27306 -10.26690 -10.25910 -10.24328 -10.24186 -10.22968 -10.22449 -10.22367 -10.21666 -10.21639 -10.21169 -9.49636 -9.49410 -8.16131 -7.26101 -7.25890 -7.25108 -7.25079 -7.24897 -7.24827 -6.12419 -6.12380 -6.12219 -1.33726 -1.25836 -1.24967 -1.24627 -1.15705 -1.08322 -1.04787 -0.98188 -0.93502 -0.91919 -0.88426 -0.88116 -0.82648 -0.82068 -0.79233 -0.77798 -0.73757 -0.73045 -0.69126 -0.66669 -0.65743 -0.64270 -0.62185 -0.61538 -0.61280 -0.60094 -0.58330 -0.56974 -0.56122 -0.55530 -0.54374 -0.53979 -0.52384 -0.51353 -0.50774 -0.49414 -0.49261 -0.48528 -0.48141 -0.47693 -0.46674 -0.45915 -0.44899 -0.44863 -0.44026 -0.43741 -0.43318 -0.42661 -0.42336 -0.40271 -0.40140 -0.38369 -0.37682 -0.36834 -0.36266 -0.35340 -0.35034 -0.34793 -0.34295 -0.34279 -0.33990 -0.33858 -0.32327 -0.30531 -0.29225 -0.28513 -0.27398 -0.12130 -0.07797 -0.06224 -0.05024 -0.03500 -0.01330 -0.00903 -0.00230 0.01273 0.01586 0.01989 0.02886 0.03258 0.03668 0.04096 0.04220 0.04373 0.04832 0.05418 0.05767 0.06195 0.06479 0.06807 0.07280 0.07556 0.07797 0.08278 0.08641 0.08756 0.09403 0.09529 0.09761 0.10074 0.10587 0.10797 0.11259 0.11453 0.11923 0.12025 0.12664 0.13276 0.13475 0.13606 0.14016 0.14193 0.14335 0.14488 0.14886 0.15408 0.15668 0.15793 0.16387 0.16474 0.16882 0.17299 0.17426 0.17585 0.17947 0.18908 0.19109 0.19301 0.19418 0.19800 0.19830 0.20512 0.20737 0.20896 0.20949 0.21556 0.21814 0.21855 0.21973 0.22332 0.22818 0.23095 0.23446 0.23491 0.23863 0.24111 0.24431 0.24690 0.24784 0.25186 0.25570 0.26046 0.26258 0.26436 0.26812 0.27141 0.27288 0.27741 0.27939 0.28192 0.28336 0.28697 0.29439 0.29510 0.30054 0.30274 0.30524 0.31278 0.31373 0.31599 0.32058 0.32741 0.32983 0.33456 0.34039 0.34254 0.34587 0.35107 0.35288 0.35600 0.35953 0.36319 0.36797 0.37537 0.37718 0.38460 0.38717 0.39193 0.39893 0.40247 0.40613 0.40724 0.41752 0.41983 0.42539 0.43667 0.43884 0.45151 0.45221 0.46297 0.46866 0.47292 0.47785 0.48699 0.48742 0.49337 0.49761 0.50906 0.51394 0.52626 0.53021 0.53943 0.54031 0.55455 0.56018 0.56591 0.57136 0.57739 0.58008 0.58500 0.58779 0.59881 0.60258 0.61700 0.62078 0.62575 0.63261 0.63665 0.63981 0.64491 0.65075 0.66768 0.67269 0.67396 0.67974 0.68705 0.69220 0.69804 0.70481 0.71317 0.71657 0.71775 0.72324 0.72889 0.74857 0.75478 0.76441 0.78607 0.79682 0.80818 0.81204 0.82341 0.82619 0.82903 0.83923 0.84129 0.84551 0.85331 0.86132 0.87012 0.87116 0.87453 0.87975 0.88242 0.88679 0.89560 0.90514 0.90846 0.91816 0.92000 0.93344 0.93650 0.94478 0.95154 0.95441 0.96398 0.97126 0.97458 0.98907 0.99627 1.00302 1.00998 1.01755 1.02154 1.03774 1.04086 1.04497 1.05070 1.05926 1.07176 1.07323 1.08571 1.09157 1.10006 1.10563 1.11577 1.12540 1.13339 1.14435 1.15697 1.16808 1.17061 1.17774 1.19442 1.19766 1.20315 1.20979 1.21725 1.22889 1.23140 1.24103 1.24882 1.25945 1.26417 1.27726 1.28728 1.30622 1.31187 1.32307 1.34016 1.34867 1.35930 1.38474 1.39848 1.41096 1.42289 1.42763 1.43303 1.46783 1.47212 1.48296 1.48706 1.49306 1.50335 1.51358 1.51826 1.52888 1.53114 1.53303 1.53748 1.54819 1.55791 1.56291 1.57897 1.58642 1.59514 1.61359 1.62369 1.62879 1.64498 1.66242 1.68345 1.68367 1.69584 1.70271 1.71342 1.72753 1.74609 1.74899 1.76196 1.77140 1.78246 1.78771 1.80421 1.81712 1.84975 1.86488 1.87618 1.87679 1.89005 1.89448 1.90437 1.91182 1.91649 1.92432 1.93835 1.94513 1.94860 1.95939 1.96761 1.97781 1.98065 2.00031 2.00135 2.00782 2.02360 2.03743 2.04952 2.05968 2.09142 2.10044 2.12079 2.12816 2.17529 2.18242 2.19766 2.22481 2.23978 2.24670 2.25145 2.28265 2.29066 2.30469 2.31079 2.32258 2.34374 2.35729 2.39915 2.40904 2.43093 2.44753 2.45528 2.46551 2.49333 2.53778 2.54535 2.55013 2.55683 2.56448 2.60025 2.62304 2.64659 2.66337 2.67589 2.68434 2.70102 2.71326 2.73884 2.74113 2.75651 2.75944 2.76200 2.76638 2.77351 2.77763 2.78328 2.79512 2.80040 2.80899 2.81050 2.81728 2.82480 2.84151 2.84217 2.85528 2.86404 2.87543 2.88218 2.88368 2.88724 2.89881 2.92547 2.93391 2.94149 2.95914 2.97861 2.99705 3.01489 3.03508 3.06939 3.07848 3.08634 3.10893 3.11703 3.13039 3.17233 3.18116 3.22344 3.24602 3.27604 3.29270 3.33350 3.34860 3.36184 3.37140 3.43702 3.47089 3.49775 3.49909 3.53887 3.54953 3.55659 3.58173 3.66861 3.67351 3.69556 3.72195 3.73065 3.73499 3.75499 3.76152 3.76518 3.77654 3.79897 3.81097 3.81538 3.84930 3.88665 3.89505 3.91631 3.94863 3.99896 4.08071 4.08749 4.09911 4.14576 4.15357 4.15475 4.19888 4.31500 4.51771 4.68443 4.69746 4.80722 4.81370 4.87462 4.89250 4.93057 4.97226 4.99759 5.04002 5.06969 5.07574 5.08903 5.10640 5.14349 5.15998 5.30351 5.72342 6.24225 6.29558 6.33865 6.35921 6.38373 6.39567 6.41603 6.47717 6.71066 6.75238 8.18630 9.79916 9.82787 17.37251 17.43749 17.57436 23.44324 23.52235 23.58459 23.86728 23.88636 23.91159 23.93194 23.99596 23.99698 24.05899 24.06611 24.13863 24.15047 25.85427 26.07859 26.17750 26.30757 26.69945 26.78021 35.38268 35.54401 49.86141 49.87660 49.90512 49.98240 66.73635 66.76240 66.81952 189.30403 215.79807 215.83333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.515824 0.179427 0.569222 -0.142359 -0.053679 -0.061382 -0.232147 -0.163939 -0.062604 -0.063787 -0.229836 -0.166735 0.143963 -0.073909 -1.366220 -0.993609 -0.333180 0.131435 -0.454145 1.503955 -0.530506 0.854673 0.086534 -0.443713 -0.136851 0.204232 0.315889 0.206866 0.199927 0.192183 0.209130 0.195342 -0.00000 -0.3373 -0.2112 0.2129 0.4513 -196.6245 -194.1749 -159.1853 -18.5769 -5.1678 8.2673 -13.2963 -10.8467 24.1429 -18.5769 -5.1678 8.2673 141.0082 -76.4511 16.9878 62.0266 129.4052 14.6705 18.3297 -14.3625 20.7455 7.7331 -9675.7014 -3799.2372 -1451.5576 -616.5183 -63.7588 -249.4198 71.9617 69.7320 42.3086 -2280.9958 -1677.5655 -816.1506 -65.2195 2.6712 -0.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-01-26T00:00:00.000 0 Electronic spectrum flusulfamide CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.436779 RMSD=4.253e-10 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -1.2371246058 3.8964214183 -1.4404245402 0 0.8063405872 0.0482710307 2.1987210215 0 -1.4425912926 -2.2914765033 -0.3226089688 0 -3.7430781894 1.8853039455 1.6714540097 0 -2.2638936948 3.4566413639 1.4652690842 0 -3.908347411 3.3122001574 0.0478696925 0 -1.037762197 -3.0022490259 -1.5314481453 0 -2.6586611909 -2.6524020397 0.4019590533 0 5.5010691868 0.1387393749 -0.0813306352 0 5.5734292377 -1.4373819567 -1.5620668169 0 -0.1904325493 -2.4880602281 0.8137747939 0 5.0062010006 -0.8210401943 -0.6650622418 0 -1.4664595102 -0.5384774576 -0.6909767749 0 -2.2352661867 0.3016076416 0.1056545367 0 -2.1871925437 1.6757422386 -0.1080652812 0 1.1153120328 -2.0626431768 0.4676468762 0 -0.645043942 -0.0471405099 -1.7008204024 0 -1.3552575354 2.1795824546 -1.1208378841 0 -0.5937410322 1.3248412736 -1.9123831726 0 1.6977188718 -0.9144874379 1.0351813135 0 1.8427756579 -2.7921386535 -0.478662194 0 -3.024228407 2.5804396792 0.7658333621 0 3.6587614979 -1.2566588757 -0.271443711 0 2.975990986 -0.5121877159 0.6842201466 0 3.1112883057 -2.3900339867 -0.8647249564 0 -2.8642154974 -0.1068836866 0.8849770669 0 -0.5181544351 -2.1827021168 1.728486397 0 -0.0577064254 -0.7149999705 -2.3175599089 0 0.0374505363 1.7307198224 -2.6919074319 0 1.398435978 -3.681355586 -0.9042678477 0 3.4223298752 0.3681122325 1.1244095022 0 3.6718462138 -2.9536494091 -1.5970149175 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2371,3.8964,-1.4404;.8063,.0483,2.1987;-1.4426,-2.2915,-.3226;-3.7431,1.8853,1.6715;-2.2639,3.4566,1.4653;-3.9083,3.3122,.0479;-1.0378,-3.0022,-1.5314;-2.6587,-2.6524,.402;5.5011,.1387,-.0813;5.5734,-1.4374,-1.5621;-.1904,-2.4881,.8138;5.0062,-.821,-.6651;-1.4665,-.5385,-.691;-2.2353,.3016,.1057;-2.1872,1.6757,-.1081;1.1153,-2.0626,.4676;-.645,-.0471,-1.7008;-1.3553,2.1796,-1.1208;-.5937,1.3248,-1.9124;1.6977,-.9145,1.0352;1.8428,-2.7921,-.4787;-3.0242,2.5804,.7658;3.6588,-1.2567,-.2714;2.976,-.5122,.6842;3.1113,-2.39,-.8647;-2.8642,-.1069,.885;-.5182,-2.1827,1.7285;-.0577,-.715,-2.3176;.0375,1.7307,-2.6919;1.3984,-3.6814,-.9043;3.4223,.3681,1.1244;3.6718,-2.9536,-1.597; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusulfamide CONF16 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1212 A 1062 A 1062 1575 1212 104 104 2820.8793620246 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 -0.0453047708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.676917 0.000000 6.291408 4.109649 0.000000 4.473051 4.934563 5.168561 0.000000 3.112992 4.645565 6.075517 2.167856 0.000000 3.113160 6.124351 6.133384 2.167804 2.175802 0.000000 6.902151 5.159511 1.459581 6.439370 7.225024 7.113844 0.000000 6.949981 4.746391 1.460853 4.835117 6.213444 6.104390 2.547110 0.000000 7.833937 5.219894 7.360610 9.569587 8.584585 9.930995 7.397632 8.637432 0.000000 8.651468 6.251066 7.175673 10.406402 9.723161 10.726347 6.793938 8.549911 2.163787 0.000000 6.851174 3.056895 1.702326 5.699405 6.329547 6.931993 2.546061 2.507739 6.332020 6.322235 0.000000 7.863507 5.157110 6.623170 9.451640 8.700066 9.851960 6.483655 7.952517 1.227523 1.227291 5.654283 0.000000 4.503620 3.722935 1.791444 4.079067 4.609368 4.619137 2.638246 2.661678 7.026859 7.150305 2.773697 6.478877 0.000000 4.038482 3.700875 2.745146 2.689483 3.435638 3.444736 3.876802 2.998872 7.740308 8.171971 3.530584 7.368391 1.389758 0.000000 2.758483 4.114750 4.042188 2.373054 2.377576 2.380060 5.023028 4.383519 7.840438 8.487221 4.708937 7.634728 2.400419 1.391486 0.000000 6.684695 2.747370 2.686957 6.374903 6.548037 7.369010 3.084634 3.820341 4.937846 4.938168 1.416246 4.238352 3.214193 4.116685 5.021305 0.000000 3.996254 4.161976 2.751834 4.970351 4.992122 4.999224 2.985897 3.906882 6.358617 6.373495 3.533829 5.797265 1.391373 2.431827 2.807742 3.444322 0.000000 1.750322 4.498274 4.542595 3.685808 3.023979 3.027700 5.207762 5.231237 7.228750 7.828398 5.185213 7.048377 2.754087 2.409458 1.404165 5.159794 2.408128 0.000000 2.692529 4.526703 4.040505 4.803783 4.329263 4.333452 4.366460 5.043663 6.473508 6.766579 4.704552 6.125354 2.392787 2.795369 2.432649 4.478890 1.389145 1.391774 0.000000 6.155223 1.753649 3.687986 6.151906 5.914906 7.089968 4.292923 4.732797 4.101385 4.694704 2.467847 3.720970 3.623952 4.220341 4.807165 1.406966 3.704934 4.852046 4.353564 0.000000 7.426144 4.038627 3.326958 7.596264 7.725986 8.403309 3.074086 4.588895 4.704363 4.114232 2.428331 3.731921 4.009377 5.152001 6.028262 1.398881 3.901017 5.946244 4.994166 2.416265 0.000000 3.129396 4.810229 5.236588 1.349114 1.354640 1.353740 6.355310 5.258201 8.908439 9.771475 5.807098 8.837722 3.778437 2.500275 1.510896 6.227594 4.318458 2.550623 3.828399 5.880804 7.355345 0.000000 7.203503 3.992601 5.205503 8.272485 7.765901 8.845200 5.166433 6.504721 2.318917 2.316100 4.184536 1.469793 5.192271 6.108188 6.542236 2.768574 4.693484 6.137557 5.238378 2.381184 2.387141 7.775707 0.000000 6.457576 2.704664 4.868618 7.201978 6.619519 7.900949 5.217260 6.034028 2.717682 3.556469 3.734581 2.457174 4.650508 5.306053 5.663322 2.431654 4.360801 5.409582 4.781214 1.385279 2.799044 6.750825 1.390578 0.000000 7.665484 4.543437 4.587093 8.467175 8.276779 9.089752 4.246640 5.913175 3.566434 2.730562 3.705176 2.468259 4.941075 6.064010 6.721382 2.422049 4.505357 6.395078 5.350246 2.790172 1.385589 8.062809 1.391492 2.438000 0.000000 4.907277 3.901664 2.872582 2.315115 3.660032 3.671661 4.190249 2.599081 8.424492 8.885499 3.581087 8.053328 2.150262 1.081566 2.149941 4.453740 3.408026 3.395317 3.876869 4.635303 5.588011 2.694718 6.723728 5.857695 6.631808 0.000000 6.893088 2.636788 2.252423 5.191537 5.909237 6.671719 3.401297 2.561652 6.700417 6.963522 1.018500 6.172658 3.075152 3.428389 4.587614 2.066965 4.041889 5.277207 5.056135 2.645588 3.288907 5.467598 4.722701 4.011254 4.465488 3.244154 0.000000 4.840000 4.661111 2.895343 6.021277 6.048111 6.053184 2.609596 4.232526 6.052237 5.727329 3.600919 5.327772 2.159055 3.412803 3.890016 3.309002 1.082298 3.390338 2.147662 3.789748 3.362719 5.400693 4.276929 4.272603 3.867686 4.301458 4.328586 0.000000 2.807314 5.228774 4.897159 5.775398 5.055404 5.057349 4.990365 6.004397 6.261042 6.477690 5.489977 5.942059 3.378569 3.877365 3.410029 5.053135 2.146821 2.146945 1.082034 4.862592 5.349196 4.695942 5.281758 5.006385 5.455977 4.958886 5.929878 2.476032 0.000000 8.040917 4.887661 3.215824 8.003575 8.365307 8.830534 2.605687 4.384634 5.665858 4.785257 2.626809 4.610270 4.258028 5.485228 6.495319 2.140687 4.244741 6.479223 5.481521 3.392137 1.081335 7.845972 3.374714 3.880154 2.145446 5.843667 3.584784 3.594024 5.859906 0.000000 6.382621 2.846022 5.730160 7.344672 6.479841 7.972793 6.189130 6.828169 2.414038 3.886411 4.615871 2.669258 5.293184 5.748972 5.890300 3.415002 4.969697 5.581031 5.125063 2.151118 3.879693 6.825034 2.155038 1.080700 3.414787 6.309010 4.732756 5.013077 5.279998 4.960833 0.000000 8.428878 5.624079 5.312255 9.438192 9.257560 9.971251 4.710316 6.645447 3.899516 2.432346 4.576667 2.682734 5.749447 6.956275 7.614235 3.404789 5.205200 7.200596 6.049808 3.870894 2.149953 9.002589 2.153390 3.413061 1.080803 7.548805 5.404574 4.409115 6.029174 2.485528 4.301454 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9796,-2.7603,-1.3382;-.543,-.2431,2.3336;-.0452,2.6921,-.4994;4.2427,.5319,1.4139;3.8086,-1.592,1.4256;5.0294,-.7357,-.1589;-.844,2.9754,-1.6877;.8409,3.6985,.0804;-4.6187,-2.9777,.5565;-5.6119,-1.8112,-.9715;-1.1332,2.305,.7514;-4.7464,-1.9573,-.1137;.8777,1.1858,-.7969;2.0254,.9466,-.0506;2.6973,-.2624,-.2023;-2.0359,1.2308,.5596;.3755,.2499,-1.6957;2.1927,-1.2147,-1.1024;1.0437,-.9588,-1.845;-1.8837,.0034,1.2304;-3.1001,1.3846,-.3352;3.9421,-.5139,.6164;-3.8106,-.8483,.1206;-2.7757,-1.0373,1.03;-3.9863,.346,-.5715;2.3932,1.6911,.6424;-.6336,2.2989,1.639;-.5156,.454,-2.275;.6726,-1.7023,-2.538;-3.2227,2.3329,-.8402;-2.6585,-1.9778,1.5493;-4.8073,.4655,-1.2642; 0.2569424 0.1172486 0.0985332 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= 1062 RedAO= T EigKep= 1.07D-06 NBF= 1062 NBsUse= 1056 1.00D-06 EigRej= 9.51D-07 NBFU= 1056 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= 1168 1168 1168 1168 1168 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43903406466 -2528.50935611239 -0.070322047731 -2528.57550813944 -0.066152027051 -2528.58138649557 -0.005878356126 -2528.58166521026 -0.000278714690 -2528.58168902906 -0.000023818803 -2528.58169307454 -0.000004045477 -2528.58169334884 -0.000000274299 -2528.58169338222 -0.000000033386 -2528.58169338563 -0.000000003409 -2528.58169338572 -0.000000000083 -2528.58169338592 -0.000000000201 -2528.58169338553 0.000000000387 -2528.58169339 13 2.520868866891e+03 -1.161174571252e+04 3.741455209979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321662707 LenY= 11320192551 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. PT17082.600S 2023-01-26T15:01:58.000 -101.57877 -101.57652 -89.07884 -24.72976 -24.72595 -24.72587 -19.17949 -19.17942 -19.15017 -19.14947 -14.57309 -14.37849 -10.44733 -10.27746 -10.26961 -10.26373 -10.25577 -10.23835 -10.23780 -10.22581 -10.22076 -10.22069 -10.21369 -10.21336 -10.20873 -9.49367 -9.49136 -8.13408 -7.25760 -7.25539 -7.24883 -7.24847 -7.24664 -7.24592 -6.09794 -6.09624 -6.09600 -1.33062 -1.25179 -1.24440 -1.24124 -1.14153 -1.07739 -1.03612 -0.97603 -0.93041 -0.91447 -0.88032 -0.87656 -0.82193 -0.81650 -0.78748 -0.77483 -0.73267 -0.72607 -0.68541 -0.66233 -0.65374 -0.63825 -0.61810 -0.61135 -0.60863 -0.59494 -0.58038 -0.56584 -0.55818 -0.54999 -0.54078 -0.53429 -0.51941 -0.50906 -0.50305 -0.49160 -0.48976 -0.48026 -0.47863 -0.47382 -0.46384 -0.45711 -0.44666 -0.44556 -0.43699 -0.43533 -0.43159 -0.42472 -0.41934 -0.39999 -0.39801 -0.38211 -0.37521 -0.36712 -0.36149 -0.35157 -0.34883 -0.34661 -0.34173 -0.34133 -0.33777 -0.33687 -0.32175 -0.30326 -0.29050 -0.28339 -0.27210 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0.97497 0.97957 0.98624 0.99117 0.99607 0.99773 1.00734 1.01052 1.01429 1.02449 1.02790 1.03456 1.03800 1.04563 1.04895 1.05457 1.05649 1.05802 1.06294 1.07116 1.07680 1.07968 1.08398 1.08932 1.09331 1.10479 1.11091 1.11640 1.11995 1.12144 1.12691 1.12971 1.13480 1.14143 1.14696 1.15300 1.16409 1.16699 1.17194 1.17676 1.18345 1.18540 1.18761 1.19001 1.19661 1.20233 1.20722 1.21115 1.21178 1.21730 1.22007 1.22448 1.22794 1.24052 1.24242 1.24887 1.25420 1.25653 1.26110 1.26363 1.26587 1.27616 1.27746 1.27921 1.28362 1.28878 1.29203 1.29577 1.30502 1.31056 1.31572 1.31722 1.31877 1.32264 1.32627 1.32717 1.33383 1.33649 1.33946 1.34552 1.34788 1.35430 1.35943 1.36255 1.36470 1.36834 1.37205 1.37644 1.38318 1.38840 1.39545 1.39952 1.40767 1.41324 1.41629 1.42494 1.42701 1.43167 1.43870 1.44187 1.44750 1.45260 1.45419 1.45851 1.46336 1.46970 1.47606 1.48242 1.48593 1.50222 1.50601 1.51101 1.52095 1.52953 1.53836 1.53891 1.54429 1.55043 1.55305 1.56639 1.57082 1.57401 1.58518 1.59338 1.59964 1.60146 1.61090 1.61892 1.62069 1.62914 1.63686 1.63982 1.64323 1.64657 1.65477 1.66270 1.67023 1.67766 1.68592 1.68970 1.69726 1.70151 1.71750 1.72992 1.73249 1.73810 1.74690 1.75729 1.76962 1.77672 1.78461 1.79846 1.81607 1.81724 1.83093 1.83788 1.84530 1.85610 1.87337 1.88243 1.88919 1.89111 1.89855 1.91797 1.91937 1.92830 1.92964 1.94467 1.95730 1.96973 1.97819 1.98858 1.99092 1.99470 2.00949 2.01469 2.02391 2.03402 2.03696 2.04858 2.05470 2.06966 2.07529 2.07943 2.08882 2.10119 2.10286 2.11818 2.12681 2.13733 2.14067 2.15305 2.16250 2.17405 2.17877 2.18387 2.18960 2.20382 2.21539 2.21707 2.23488 2.24277 2.25549 2.26139 2.27181 2.27654 2.28447 2.29511 2.30195 2.30444 2.32547 2.33570 2.35013 2.35462 2.36523 2.37350 2.37815 2.38912 2.39161 2.40155 2.40597 2.41272 2.42501 2.43331 2.44004 2.44790 2.45123 2.46315 2.48830 2.50073 2.50827 2.52707 2.54396 2.56978 2.57982 2.58674 2.60738 2.61265 2.62130 2.63799 2.64181 2.65328 2.66056 2.66863 2.67512 2.68253 2.69542 2.70499 2.72403 2.73589 2.74469 2.75965 2.77141 2.78393 2.78637 2.80207 2.81182 2.81794 2.82810 2.83199 2.84089 2.84682 2.85493 2.85743 2.87924 2.88244 2.88755 2.89556 2.90477 2.91151 2.91821 2.92431 2.92964 2.95145 2.95823 2.97333 2.97956 2.99522 3.00148 3.01476 3.03589 3.04845 3.05669 3.06170 3.08202 3.08858 3.10324 3.11823 3.12737 3.14704 3.15664 3.16017 3.17393 3.17608 3.18684 3.18876 3.19540 3.20765 3.21698 3.22153 3.23618 3.24389 3.24999 3.25883 3.27207 3.27449 3.28960 3.29743 3.31650 3.32815 3.33082 3.33522 3.35250 3.36348 3.36603 3.37882 3.38517 3.39000 3.39563 3.40771 3.41883 3.42341 3.42938 3.43739 3.44386 3.46041 3.46805 3.47572 3.48077 3.48323 3.50073 3.51606 3.52114 3.53501 3.54306 3.54742 3.56375 3.57425 3.57763 3.58422 3.58497 3.59215 3.59678 3.59883 3.61128 3.61753 3.62251 3.63428 3.63997 3.65762 3.65902 3.67486 3.68439 3.69273 3.69510 3.70026 3.70608 3.70763 3.72736 3.75318 3.76192 3.76447 3.78008 3.78500 3.80074 3.80868 3.81903 3.82853 3.83754 3.84135 3.86543 3.86896 3.90737 3.93508 3.94730 3.97463 3.98287 3.99933 4.03739 4.04340 4.05936 4.06080 4.08377 4.12228 4.14181 4.14733 4.15559 4.16442 4.18681 4.19462 4.20759 4.23055 4.23666 4.25943 4.27425 4.27855 4.29193 4.30389 4.30654 4.32114 4.32581 4.33908 4.35031 4.36467 4.36638 4.36952 4.38206 4.38786 4.39789 4.40978 4.44740 4.45947 4.48635 4.49615 4.50319 4.51389 4.53110 4.55612 4.56877 4.58219 4.60375 4.61861 4.63220 4.64038 4.64852 4.65665 4.67712 4.68723 4.69013 4.69419 4.71611 4.72019 4.73305 4.73545 4.76460 4.76569 4.78380 4.79039 4.79891 4.80998 4.82292 4.83135 4.86639 4.87639 4.92268 4.93185 4.94191 4.95001 4.96948 4.97166 4.98771 5.00645 5.00707 5.02299 5.02623 5.03029 5.04203 5.05275 5.06019 5.07040 5.08001 5.08435 5.08610 5.10944 5.13629 5.15091 5.15301 5.16634 5.17945 5.18876 5.19451 5.21651 5.22237 5.23698 5.24016 5.24659 5.26915 5.27408 5.27870 5.30157 5.32006 5.33294 5.35528 5.37665 5.38013 5.38698 5.39618 5.41766 5.42139 5.44509 5.46357 5.47820 5.50600 5.56092 5.61581 5.64627 5.66319 5.68597 5.70799 5.71374 5.72595 5.75441 5.80644 5.83809 5.83981 5.85476 5.91807 5.93034 5.94464 5.95740 6.00087 6.02058 6.10249 6.11331 6.15792 6.24432 6.28947 6.34592 6.37191 6.42791 6.45688 6.48261 6.49732 6.51799 6.52517 6.53251 6.54027 6.55274 6.57992 6.58587 6.59531 6.59598 6.61187 6.62373 6.62695 6.65778 6.69817 6.71058 6.73057 6.74412 6.78246 6.82777 6.83156 6.86210 6.89650 6.91259 6.94662 7.04288 7.08687 7.10408 7.11662 7.12291 7.13342 7.15125 7.15637 7.17070 7.17607 7.20028 7.21412 7.25101 7.26470 7.28641 7.29806 7.30522 7.31218 7.32374 7.33593 7.34964 7.36678 7.38421 7.38779 7.42001 7.42803 7.43438 7.44769 7.45416 7.46413 7.46804 7.47972 7.52834 7.52941 7.59895 7.60475 7.61469 7.63544 7.64316 7.66876 7.67096 7.71001 7.82026 7.82511 7.83650 7.84402 7.87030 7.88017 7.89105 7.92881 7.93780 7.94897 7.94990 7.95950 8.01713 8.03100 8.05045 8.07713 8.09445 8.25344 8.25621 8.27520 8.28927 8.36430 8.39115 8.43129 8.43860 8.45949 8.55600 8.93787 9.07624 9.13659 9.19415 9.34072 9.35531 10.07718 10.09602 10.30108 10.33540 10.36715 10.47656 10.60110 10.72020 10.95008 11.12252 11.19991 11.25371 14.28105 14.28308 14.32801 14.33432 14.34384 14.35318 14.35982 14.39489 14.44477 14.46115 14.48494 14.51638 14.57090 14.58725 14.63806 14.65367 14.77665 14.85893 14.95941 15.41442 17.85753 17.95887 18.27592 19.27519 19.28047 19.31081 19.33355 19.34081 19.34916 19.36029 19.37457 19.39656 19.43359 19.44973 19.45904 19.61739 19.83877 19.86356 23.92120 24.05032 24.40118 24.89211 24.89721 24.94917 24.98754 25.32075 25.32379 25.38628 25.41457 25.76247 25.77099 26.12763 26.38049 27.08093 27.15633 28.36185 28.48372 35.93192 36.12629 50.07065 50.17002 50.33044 50.49950 66.96459 67.01686 67.04618 190.21695 216.08935 216.11915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H -0.390012 -0.514907 0.663200 -0.540077 -0.418512 -0.425635 -0.573840 -0.507670 -0.439222 -0.431963 -0.584250 -0.065223 1.110869 -0.230121 -1.039469 0.638400 -0.482162 0.851172 -0.327369 1.243012 -0.044004 1.533952 0.810792 -0.706767 -0.452137 0.179098 0.233060 0.182939 0.170751 0.171219 0.194104 0.190775 -0.00000 -0.2781 -0.0523 0.2859 0.4023 -194.4135 -191.8789 -157.9357 -18.3702 -5.0030 7.9988 -13.0041 -10.4695 23.4736 -18.3702 -5.0030 7.9988 141.7803 -70.9494 16.8796 60.9116 127.7963 13.7894 17.7892 -12.9484 21.7881 7.7076 -9581.8882 -3750.1360 -1442.9040 -604.1929 -56.7471 -239.0481 67.8605 70.9873 38.2410 -2256.6240 -1663.3685 -807.8887 -63.4310 4.1683 -0.9445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-01-26T00:00:00.000 0 Single Point flusulfamide CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.5816934 RMSD=3.707e-09 Dipole=0.1149815,-0.0358631,0.1026792 Quadrupole=-20.9415437,3.4096219,17.5319218,-5.7917554,4.2660129,-5.8771324 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -1.2371246058 3.8964214183 -1.4404245402 0 0.8063405872 0.0482710307 2.1987210215 0 -1.4425912926 -2.2914765033 -0.3226089688 0 -3.7430781894 1.8853039455 1.6714540097 0 -2.2638936948 3.4566413639 1.4652690842 0 -3.908347411 3.3122001574 0.0478696925 0 -1.037762197 -3.0022490259 -1.5314481453 0 -2.6586611909 -2.6524020397 0.4019590533 0 5.5010691868 0.1387393749 -0.0813306352 0 5.5734292377 -1.4373819567 -1.5620668169 0 -0.1904325493 -2.4880602281 0.8137747939 0 5.0062010006 -0.8210401943 -0.6650622418 0 -1.4664595102 -0.5384774576 -0.6909767749 0 -2.2352661867 0.3016076416 0.1056545367 0 -2.1871925437 1.6757422386 -0.1080652812 0 1.1153120328 -2.0626431768 0.4676468762 0 -0.645043942 -0.0471405099 -1.7008204024 0 -1.3552575354 2.1795824546 -1.1208378841 0 -0.5937410322 1.3248412736 -1.9123831726 0 1.6977188718 -0.9144874379 1.0351813135 0 1.8427756579 -2.7921386535 -0.478662194 0 -3.024228407 2.5804396792 0.7658333621 0 3.6587614979 -1.2566588757 -0.271443711 0 2.975990986 -0.5121877159 0.6842201466 0 3.1112883057 -2.3900339867 -0.8647249564 0 -2.8642154974 -0.1068836866 0.8849770669 0 -0.5181544351 -2.1827021168 1.728486397 0 -0.0577064254 -0.7149999705 -2.3175599089 0 0.0374505363 1.7307198224 -2.6919074319 0 1.398435978 -3.681355586 -0.9042678477 0 3.4223298752 0.3681122325 1.1244095022 0 3.6718462138 -2.9536494091 -1.5970149175