Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization flusulfamide CONF9 water 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=Water) 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:-2.3717,3.0427,-2.1645;.5061,-1.6516,-2.2172;-1.6964,-2.2444,1.0667;.1795,3.29,-.6125;-1.4553,3.7664,.7042;.1622,2.5329,1.3941;-2.7508,-3.1776,.7271;-1.4129,-1.9149,2.4486;4.7293,.7723,-.4562;4.7149,.6562,1.6752;-.3003,-2.895,.4102;4.2679,.3765,.5883;-1.9329,-.7315,.1825;-1.2463,.3969,.6041;-1.3518,1.5723,-.1208;.86,-2.0991,.4323;-2.7314,-.711,-.9493;-2.1685,1.599,-1.2511;-2.8537,.467,-1.6623;1.3355,-1.4622,-.7186;1.5446,-1.9183,1.629;-.6127,2.7952,.3413;3.0978,-.486,.5357;2.4621,-.6648,-.6805;2.6549,-1.0998,1.6952;-.6354,.3652,1.4953;-.4937,-3.3617,-.4733;-3.2635,-1.5902,-1.2852;-3.4832,.502,-2.5401;1.211,-2.4337,2.5175;2.8144,-.1818,-1.5804;3.1657,-.9687,2.6375; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725510/Gau-39530.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725510/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flusulfamide CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1.7204 1.7232 1.4484 1.4486 1.6744 1.7683 1.3349 1.336 1.3333 1.2085 1.208 1.4072 1.0177 1.4546 1.3865 1.3852 1.385 1.0809 1.3947 1.5018 1.3987 1.3905 1.3824 1.0812 1.3857 1.0807 1.3808 1.381 1.08 1.3839 1.3846 1.0804 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 120.8415 105.3453 109.6712 107.4142 107.9744 104.357 117.4841 111.1072 115.4531 124.0975 118.0382 117.8637 118.5534 119.8881 121.4587 119.5874 120.4455 119.9663 119.0159 119.503 121.4665 121.6633 119.5397 118.7885 119.0121 121.7026 119.2847 121.0316 118.0045 120.9592 119.9545 119.8678 120.1778 120.1267 118.6978 121.1729 120.9393 119.6008 119.4561 107.3919 106.9948 111.9617 107.1628 111.4107 111.6443 118.5454 119.3341 122.1206 118.2736 120.081 121.6319 118.6713 119.6057 121.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 171.5332 35.4709 -58.434 165.5037 56.0302 -80.0322 164.0441 -19.5352 30.5445 -153.0348 -83.5232 92.8975 -104.3322 74.597 29.8681 -151.2026 -8.6517 171.3602 171.0879 -8.9002 176.0772 -4.2463 -0.2847 179.3918 -176.9955 3.2795 -0.6814 179.5936 1.0649 179.6989 -178.6131 0.0208 178.2915 -0.9037 -0.3146 -179.5098 124.6661 -115.0488 4.7269 -56.7345 63.5507 -176.6737 -0.544 178.8712 -179.481 -0.0658 -177.3544 3.3595 1.6057 -177.6804 0.8461 -179.2073 -179.4221 0.5244 -179.2797 0.7739 -0.0607 179.9929 178.063 -0.6278 -1.3603 179.9489 -1.6511 179.523 177.636 -1.1899 -178.6637 0.0058 1.3241 179.9935 -179.8498 -1.0498 0.1626 178.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2917.4541259444 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= 1.18D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 7.77D-07 NBFU= 613 Berny optimization. local minimum Step number 21 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00583 0.00880 0.01492 0.01647 0.01805 0.01932 0.02068 0.02127 0.02164 0.02250 0.02279 0.02288 0.02303 0.02309 0.02315 0.02325 0.02346 0.02410 0.02508 0.02996 0.03909 0.04300 0.04730 0.10437 0.10749 0.10991 0.11941 0.12574 0.13888 0.14303 0.15569 0.15954 0.15971 0.16026 0.16126 0.16280 0.19477 0.20980 0.22440 0.22600 0.23388 0.23986 0.24438 0.24821 0.24888 0.24982 0.25080 0.25145 0.25536 0.25953 0.26515 0.26757 0.28363 0.29248 0.31884 0.32669 0.33350 0.33833 0.35592 0.35830 0.35904 0.35931 0.36061 0.36142 0.36533 0.37164 0.38880 0.43382 0.43961 0.44691 0.44811 0.45671 0.46350 0.47590 0.48044 0.48202 0.48440 0.48814 0.49613 0.51213 0.55773 0.57361 0.58077 0.60039 0.71586 0.88439 0.96325 0.97971 1.00894 -8.10229680e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.30667 3.31128 2.76328 2.76273 3.23486 3.38271 2.56238 2.55830 2.54894 2.32197 2.32156 2.68522 1.92648 2.77472 2.62962 2.62822 2.62802 2.04163 2.65073 2.85286 2.65924 2.64105 2.62482 2.04515 2.63144 2.04428 2.61658 2.61871 2.04281 2.62730 2.62875 2.04144 2.04151 2.10781 1.83642 1.91740 1.86221 1.89421 1.82385 2.02954 1.89199 1.99377 2.15393 2.06620 2.06304 2.05409 2.09255 2.12798 2.08273 2.11129 2.08889 2.07718 2.06842 2.13640 2.12863 2.07629 2.07650 2.07189 2.11364 2.09761 2.11889 2.05272 2.11155 2.09383 2.09666 2.09238 2.09991 2.06920 2.11362 2.10889 2.07387 2.10019 1.86519 1.85851 1.94796 1.86246 1.96661 1.95641 2.06454 2.07972 2.13889 2.06012 2.11156 2.11106 2.06751 2.10762 2.10805 2.96144 0.68726 -1.06280 2.94620 0.94174 -1.33245 3.00852 -0.27063 0.66969 -2.60945 -1.31225 1.69179 -1.76668 1.31046 0.45823 -2.74782 -0.00710 -3.13950 3.12797 -0.00443 2.96529 -0.15062 -0.03578 3.13149 -3.00122 0.13058 -0.00317 3.12862 0.03839 -3.05231 -3.12855 0.06393 -3.13657 -0.00333 -0.04795 3.08530 2.04352 -2.14090 -0.03960 -1.04536 1.05341 -3.12848 -0.05950 3.04918 -3.13663 -0.02795 -3.03830 0.08003 0.04078 -3.12407 0.03868 -3.12994 -3.09320 0.02136 3.09769 -0.01694 -0.03586 3.13269 3.10340 -0.00637 -0.00585 -3.11562 -0.01933 3.12369 -3.13731 0.00571 -3.10359 0.00619 0.02848 3.13826 3.11589 -0.02713 -0.01610 3.12407 0.00001 -0.00001 -0.00000 -0.00002 0.00005 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00004 0.00006 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 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0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00007 0.00016 0.00006 0.00015 0.00010 0.00019 0.00026 0.00028 0.00025 0.00026 0.00023 0.00025 -0.00014 -0.00019 -0.00025 -0.00031 0.00042 0.00048 0.00040 0.00046 -0.00008 -0.00015 -0.00010 -0.00017 0.00004 0.00003 0.00006 0.00005 0.00006 0.00015 0.00012 0.00022 0.00016 0.00003 0.00006 -0.00007 -0.00027 -0.00028 -0.00026 -0.00017 -0.00018 -0.00016 -0.00015 -0.00018 -0.00010 -0.00012 0.00015 0.00009 0.00009 0.00004 0.00002 -0.00003 0.00003 -0.00002 -0.00020 -0.00014 -0.00007 -0.00001 0.00004 0.00004 0.00006 0.00006 -0.00000 -0.00005 0.00005 0.00000 0.00009 0.00009 0.00003 0.00003 -0.00012 -0.00007 -0.00006 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00015 -0.00006 -0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00003 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00008 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00007 0.00003 0.00004 0.00000 0.00004 0.00000 0.00005 0.00001 0.00007 0.00002 0.00006 0.00002 -0.00030 -0.00004 -0.00026 -0.00000 0.00006 -0.00008 0.00008 -0.00006 0.00004 0.00005 0.00008 0.00009 0.00001 0.00003 -0.00004 -0.00002 -0.00010 -0.00004 -0.00011 -0.00005 0.00011 0.00008 0.00005 0.00002 -0.00002 -0.00001 -0.00006 0.00004 0.00005 0.00000 0.00010 0.00029 -0.00016 0.00002 -0.00024 -0.00017 0.00001 0.00008 0.00002 0.00004 0.00000 0.00002 -0.00007 -0.00009 -0.00004 -0.00006 0.00016 0.00008 -0.00002 -0.00010 -0.00004 0.00007 -0.00012 -0.00000 -0.00017 -0.00009 -0.00002 0.00006 0.00020 0.00008 0.00005 -0.00006 0.00004 -0.00001 0.00000 -0.00002 0.00009 0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00007 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00006 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00013 -0.00011 -0.00005 -0.00002 -0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00014 0.00019 0.00010 0.00015 0.00014 0.00019 0.00032 0.00029 0.00031 0.00029 0.00029 0.00027 -0.00044 -0.00023 -0.00051 -0.00031 0.00048 0.00040 0.00048 0.00040 -0.00004 -0.00010 -0.00002 -0.00008 0.00005 0.00006 0.00002 0.00003 -0.00005 0.00011 0.00001 0.00016 0.00028 0.00011 0.00011 -0.00005 -0.00029 -0.00029 -0.00032 -0.00013 -0.00013 -0.00016 -0.00005 0.00011 -0.00026 -0.00010 -0.00010 -0.00009 0.00010 0.00011 0.00004 0.00001 0.00003 -0.00000 -0.00027 -0.00023 -0.00011 -0.00008 0.00020 0.00012 0.00005 -0.00003 -0.00005 0.00002 -0.00006 0.00000 -0.00007 0.00000 0.00001 0.00008 0.00007 0.00001 -0.00001 -0.00007 3.30671 3.31127 2.76328 2.76270 3.23495 3.38274 2.56236 2.55832 2.54892 2.32199 2.32159 2.68519 1.92647 2.77465 2.62962 2.62822 2.62801 2.04163 2.65074 2.85289 2.65922 2.64111 2.62485 2.04515 2.63142 2.04428 2.61659 2.61868 2.04280 2.62729 2.62878 2.04144 2.04151 2.10779 1.83639 1.91740 1.86221 1.89424 1.82386 2.02967 1.89188 1.99372 2.15390 2.06620 2.06307 2.05407 2.09257 2.12798 2.08274 2.11127 2.08890 2.07717 2.06839 2.13644 2.12861 2.07635 2.07648 2.07188 2.11366 2.09761 2.11889 2.05270 2.11156 2.09383 2.09665 2.09239 2.09992 2.06919 2.11363 2.10890 2.07385 2.10020 1.86520 1.85853 1.94796 1.86244 1.96660 1.95642 2.06456 2.07972 2.13886 2.06014 2.11152 2.11108 2.06753 2.10762 2.10803 2.96158 0.68745 -1.06270 2.94635 0.94188 -1.33226 3.00884 -0.27034 0.67001 -2.60917 -1.31196 1.69205 -1.76711 1.31023 0.45772 -2.74813 -0.00662 -3.13910 3.12845 -0.00403 2.96524 -0.15072 -0.03580 3.13142 -3.00117 0.13064 -0.00315 3.12866 0.03834 -3.05221 -3.12854 0.06410 -3.13630 -0.00321 -0.04784 3.08525 2.04323 -2.14119 -0.03992 -1.04549 1.05328 -3.12864 -0.05955 3.04929 -3.13689 -0.02805 -3.03840 0.07994 0.04088 -3.12396 0.03873 -3.12993 -3.09317 0.02136 3.09743 -0.01717 -0.03597 3.13262 3.10360 -0.00625 -0.00580 -3.11565 -0.01938 3.12370 -3.13737 0.00571 -3.10366 0.00619 0.02849 3.13834 3.11596 -0.02712 -0.01611 3.12400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.001734 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.698139e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 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 1.7498 1.7523 1.4623 1.462 1.7118 1.7901 1.356 1.3538 1.3488 1.2287 1.2285 1.421 1.0194 1.4683 1.3915 1.3908 1.3907 1.0804 1.4027 1.5097 1.4072 1.3976 1.389 1.0822 1.3925 1.0818 1.3846 1.3858 1.081 1.3903 1.3911 1.0803 1.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 120.7687 105.2188 109.8588 106.697 108.5301 104.4987 116.284 108.4031 114.2348 123.4108 118.3844 118.2037 117.6909 119.8941 121.9243 119.3314 120.968 119.6843 119.0138 118.5118 122.4068 121.9614 118.9627 118.9749 118.7107 121.1028 120.1841 121.4036 117.612 120.9827 119.9677 120.1297 119.8845 120.3162 118.5564 121.1013 120.8308 118.8237 120.332 106.8678 106.4845 111.6099 106.7111 112.6785 112.0942 118.2893 119.1589 122.5496 118.0364 120.9832 120.9547 118.4595 120.7579 120.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 169.6781 39.3768 -60.894 168.8047 53.9578 -76.3435 172.3755 -15.5058 38.3705 -149.5107 -75.1865 96.9322 -101.2231 75.0838 26.2547 -157.4384 -0.4069 -179.8803 179.2196 -0.2538 169.8985 -8.6301 -2.0501 179.4213 -171.9571 7.4815 -0.1817 179.257 2.1995 -174.8847 -179.2528 3.663 -179.7125 -0.1905 -2.7473 176.7746 117.0849 -122.6646 -2.269 -59.8948 60.3557 -179.2487 -3.4091 174.7052 -179.7156 -1.6013 -174.082 4.5851 2.3366 -178.9962 2.2164 -179.3321 -177.2275 1.224 177.4848 -0.9705 -2.0547 179.4901 177.8117 -0.3649 -0.335 -178.5117 -1.1075 178.9741 -179.7545 0.327 -177.8227 0.3544 1.6317 179.8089 178.5273 -1.5542 -0.9226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471876846 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.3717,3.0427,-2.1645;.5062,-1.6516,-2.2172;-1.6964,-2.2444,1.0667;.1795,3.29,-.6125;-1.4553,3.7664,.7042;.1622,2.5329,1.3941;-2.7507,-3.1776,.7271;-1.4129,-1.9149,2.4486;4.7293,.7723,-.4562;4.7148,.6562,1.6752;-.3003,-2.895,.4102;4.2679,.3765,.5883;-1.9329,-.7315,.1825;-1.2463,.3969,.6041;-1.3518,1.5723,-.1208;.86,-2.0991,.4323;-2.7314,-.711,-.9493;-2.1685,1.599,-1.2511;-2.8537,.467,-1.6623;1.3355,-1.4622,-.7186;1.5446,-1.9183,1.629;-.6127,2.7952,.3413;3.0978,-.486,.5358;2.4621,-.6648,-.6805;2.6549,-1.0998,1.6952;-.6354,.3652,1.4953;-.4937,-3.3617,-.4733;-3.2635,-1.5902,-1.2852;-3.4832,.5019,-2.5401;1.2111,-2.4337,2.5175;2.8144,-.1818,-1.5804;3.1657,-.9687,2.6375; 0.000000 5.506487 0.000000 6.232927 3.998288 0.000000 2.996383 5.205880 6.080109 0.000000 3.097204 6.460346 6.026464 2.152468 0.000000 4.398210 5.538050 5.136502 2.144801 2.147965 0.000000 6.869961 4.648076 1.448434 7.225672 7.063781 6.445134 0.000000 6.839358 5.051847 1.448598 6.244733 5.943161 4.834820 2.519472 0.000000 7.648325 5.177926 7.260039 5.202300 6.968491 5.232751 8.541204 7.306487 0.000000 8.405819 6.179793 7.063101 5.721897 6.977580 4.932301 8.445836 6.690142 2.134622 0.000000 6.795292 3.016510 1.674350 6.287344 6.767173 5.535750 2.486963 2.520647 6.284606 6.274030 0.000000 7.666220 5.112229 6.532293 5.161943 6.652798 4.707056 7.868471 6.401803 1.208470 1.208047 5.621705 0.000000 4.465957 3.543189 1.768250 4.611543 4.553082 4.063691 2.636091 2.608842 6.859589 6.953188 2.720006 6.312127 0.000000 3.991458 3.902136 2.718965 3.447165 3.377443 2.677782 3.880127 2.962122 6.080457 6.062128 3.430616 5.514246 1.386497 0.000000 2.716337 4.270889 4.011990 2.353098 2.346309 2.347375 5.023697 4.331999 6.142665 6.392946 4.620065 5.789176 2.395213 1.385036 0.000000 6.604901 2.710181 2.637875 5.531451 6.311719 4.781975 3.779845 3.043869 4.899566 4.898650 1.407197 4.215130 3.119784 3.270394 4.321720 0.000000 3.961828 3.602002 2.736191 4.959297 4.940539 4.938353 2.982385 3.838374 7.622680 8.012757 3.539574 7.248301 1.385236 2.417837 2.793390 4.090679 0.000000 1.720374 4.318999 4.512952 2.963110 3.004825 3.647098 5.202715 5.158092 6.992443 7.538723 5.142619 6.804789 2.746227 2.395261 1.394651 5.067675 2.396703 0.000000 2.668042 4.010600 4.017298 4.274505 4.294367 4.765024 4.359252 4.964766 7.684334 8.273918 4.703027 7.469325 2.384851 2.779457 2.419392 4.976296 1.382431 1.385678 0.000000 6.010638 1.723175 3.604334 4.891931 6.095129 4.669164 4.661522 4.217759 4.071800 4.651693 2.450081 3.699755 3.468205 3.445431 4.097232 1.398690 4.142141 4.683206 4.707604 0.000000 7.371523 3.992822 3.305493 5.832189 6.493844 4.666836 4.566086 3.068938 4.661503 4.084227 2.417269 3.710261 3.948947 3.768206 4.861663 1.390518 5.137072 5.869712 5.988954 2.400650 0.000000 3.071558 5.250886 5.205564 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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:-2.3594,-3.5103,.6693;-.2476,.8383,2.6218;-1.6223,2.5597,-.7553;.656,-2.8919,.0904;-.4036,-3.4058,-1.7398;.9886,-1.7435,-1.7169;-2.8066,3.3353,-.3892;-.9878,2.7346,-2.0608;4.2,-1.3112,.9516;4.876,-.2292,-.7959;-.444,2.9562,.4213;4.0853,-.4072,.1273;-1.9365,.8153,-.5048;-.9763,-.0859,-.9544;-1.0777,-1.4254,-.5947;.7339,2.1615,.425;-3.0233,.41,.2627;-2.1736,-1.8419,.1754;-3.1493,-.9358,.5827;.9318,1.1272,1.3585;1.6896,2.3632,-.5746;.0347,-2.3649,-.9935;2.9396,.5036,.2451;2.0347,.2937,1.2795;2.7927,1.5312,-.681;-.1431,.2445,-1.5576;-.905,3.0253,1.3279;-3.756,1.1241,.6155;-3.9914,-1.2779,1.1693;1.5434,3.1689,-1.2804;2.1723,-.5146,1.9828;3.5221,1.6781,-1.4642; 0.2030155 0.1910863 0.1277298 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= 630 630 630 630 630 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= 1.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.64D-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= 634 634 634 634 634 MxSgAt= 32 MxSgA2= 32. 1 -9.01209259e-01 1.32312064e+00 1.81447535e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.003231437 0.011678126 -0.009733201 -0.006580664 -0.000982399 -0.012826995 0.000936248 0.004476967 -0.005805342 0.011182363 0.006884167 -0.010728595 -0.009343643 0.013744151 0.005184251 0.009146336 -0.001766876 0.012450241 -0.012251845 -0.011076291 -0.003284442 0.003169965 0.002464548 0.015281891 0.012906688 0.010791885 -0.025845464 0.012603881 0.007804053 0.027284180 0.003094974 -0.009800588 -0.000567523 -0.015688613 -0.011355343 -0.001065428 -0.002555491 0.003902012 -0.000309560 0.003690430 -0.000394734 0.005524033 -0.000360600 -0.002138207 0.000202014 0.004532056 -0.000514833 0.001136838 -0.003651233 -0.003612820 -0.003163334 0.000075255 -0.004416766 0.002310228 -0.002958676 -0.001734610 -0.003530043 0.003472544 0.001471181 0.003795425 0.000525881 -0.001496760 0.005106398 -0.005157052 -0.012979306 -0.001863715 -0.004141670 -0.002367621 -0.000107529 0.000988567 0.001267681 -0.004983980 0.000293048 -0.001088867 0.005987560 0.000361584 0.000027141 -0.000141333 -0.001597071 0.000499298 -0.000737570 0.000185274 -0.001419798 0.000882198 -0.000361606 0.000484437 -0.000703389 -0.001900574 -0.000310569 -0.000004070 0.000948313 0.000803194 0.000825755 0.001666770 0.001157549 -0.000569499 0.027284180 0.007076288 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2528.43525361115 -2528.43527462722 -0.000021016065 -2528.43527460032 0.000000026894 -2528.43527491328 -0.000000312962 -2528.43527493428 -0.000000020997 -2528.43527493748 -0.000000003198 -2528.43527493862 -0.000000001142 -2528.43527493856 0.000000000060 -2528.43527493881 -0.000000000254 -2528.43527493838 0.000000000432 -2528.43527493835 0.000000000030 -2528.43527494 11 2.521496675901e+03 -1.187090728816e+04 3.870219099624e+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) PT86904.400S 2023-01-26T04:56:49.000 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 0.492290 -0.039549 0.750877 -0.034104 -0.039564 -0.124490 -0.173136 -0.271251 -0.079851 -0.079210 -0.296451 -0.125071 -0.041124 -0.068831 -1.280170 -0.882665 -0.247586 0.493933 -0.595004 1.737820 -0.413809 0.554689 -0.025400 -0.460868 -0.303821 0.196302 0.356803 0.206595 0.201565 0.188557 0.206342 0.196181 -0.00000 -101.57923 -101.57806 -89.10030 -24.73164 -24.72827 -24.72766 -19.18249 -19.18243 -19.15478 -19.15308 -14.57708 -14.38045 -10.45233 -10.27888 -10.27096 -10.26381 -10.25779 -10.24215 -10.23959 -10.22763 -10.22164 -10.22119 -10.21404 -10.21335 -10.20933 -9.49409 -9.49279 -8.16183 -7.25873 -7.25756 -7.24881 -7.24851 -7.24767 -7.24697 -6.12465 -6.12434 -6.12269 -1.33641 -1.25853 -1.24888 -1.24554 -1.15704 -1.08332 -1.04810 -0.98045 -0.93328 -0.91735 -0.88277 -0.87982 -0.82553 -0.81845 -0.79141 -0.77584 -0.73638 -0.72804 -0.69039 -0.66512 -0.65498 -0.64162 -0.62106 -0.61486 -0.61222 -0.59775 -0.58247 -0.56741 -0.56126 -0.55476 -0.54531 -0.53838 -0.52203 -0.51234 -0.50720 -0.49352 -0.49201 -0.48703 -0.47926 -0.47499 -0.46452 -0.45894 -0.44801 -0.44698 -0.43839 -0.43600 -0.43235 -0.42362 -0.42147 -0.40030 -0.39921 -0.38482 -0.37603 -0.36578 -0.36346 -0.35185 -0.35032 -0.34877 -0.34428 -0.34256 -0.33933 -0.33766 -0.32444 -0.30449 -0.28968 -0.28151 -0.27422 -0.12240 -0.07662 -0.06050 -0.04738 -0.03436 -0.01010 -0.00672 -0.00001 0.01460 0.01798 0.02205 0.03085 0.03459 0.03578 0.04224 0.04264 0.04722 0.05123 0.05742 0.06078 0.06309 0.06980 0.07040 0.07472 0.07828 0.08124 0.08159 0.08909 0.09259 0.09600 0.09889 0.10233 0.10746 0.10825 0.11352 0.11574 0.11765 0.12443 0.12515 0.13083 0.13349 0.13595 0.14005 0.14145 0.14553 0.14693 0.15642 0.15783 0.15957 0.16265 0.16286 0.16419 0.16811 0.17320 0.17833 0.17934 0.18213 0.18831 0.18903 0.19282 0.19621 0.20129 0.20280 0.20351 0.20803 0.21058 0.21413 0.21652 0.21842 0.22403 0.22492 0.22778 0.22903 0.23114 0.23518 0.23799 0.24020 0.24168 0.24387 0.24624 0.25008 0.25186 0.25719 0.25844 0.26060 0.26396 0.26793 0.26877 0.27254 0.27583 0.27901 0.28141 0.28543 0.28728 0.29347 0.29892 0.30058 0.30513 0.31165 0.31445 0.31701 0.32075 0.32694 0.32859 0.33345 0.33592 0.34041 0.34537 0.34830 0.35157 0.35342 0.35425 0.36035 0.36263 0.37065 0.37414 0.38342 0.38941 0.39206 0.39892 0.40533 0.40779 0.41125 0.42135 0.42675 0.43299 0.43845 0.44088 0.44655 0.45264 0.45691 0.46914 0.47495 0.47807 0.48029 0.48721 0.48917 0.49584 0.50384 0.51002 0.51208 0.51747 0.52327 0.52960 0.54046 0.54908 0.56127 0.56484 0.57089 0.57888 0.58114 0.58884 0.59960 0.60153 0.61213 0.61333 0.62147 0.63100 0.63419 0.63646 0.65087 0.65470 0.65964 0.66326 0.66760 0.67655 0.68607 0.68921 0.69214 0.70003 0.70259 0.71135 0.72037 0.72524 0.72854 0.74288 0.74473 0.75108 0.76427 0.78197 0.79310 0.79743 0.80624 0.82184 0.82693 0.83337 0.83945 0.84807 0.85222 0.85642 0.86450 0.86885 0.87807 0.88217 0.88439 0.89134 0.89324 0.90480 0.91297 0.91525 0.92218 0.92729 0.94374 0.94426 0.95009 0.95365 0.95774 0.96751 0.97829 0.98526 0.99142 1.00570 1.01144 1.01464 1.02134 1.02521 1.03233 1.04142 1.05448 1.05912 1.06666 1.07002 1.07136 1.07898 1.08888 1.10720 1.11129 1.11723 1.13200 1.14383 1.15015 1.15885 1.16060 1.17055 1.17554 1.18590 1.18872 1.19955 1.20253 1.20603 1.22766 1.23404 1.23552 1.24499 1.25367 1.26078 1.27373 1.28043 1.30099 1.31140 1.31304 1.33210 1.35139 1.36934 1.38337 1.40116 1.41199 1.42633 1.43610 1.45672 1.47079 1.47738 1.49054 1.49704 1.50004 1.51749 1.52131 1.52782 1.53008 1.53742 1.54769 1.55754 1.56781 1.57187 1.57750 1.59209 1.59562 1.60705 1.61505 1.62127 1.63519 1.64369 1.67049 1.67725 1.68501 1.69304 1.70379 1.71489 1.72602 1.74394 1.74467 1.76451 1.77107 1.77812 1.79082 1.80507 1.82185 1.82438 1.85970 1.87219 1.87364 1.88750 1.88866 1.90094 1.90453 1.91520 1.93529 1.94450 1.94616 1.95437 1.96373 1.96798 1.98003 1.99009 1.99633 1.99985 2.02259 2.03351 2.03878 2.05029 2.05769 2.06935 2.08995 2.11550 2.12366 2.14834 2.18162 2.19479 2.20713 2.23879 2.24211 2.25567 2.27476 2.28511 2.29888 2.30793 2.31761 2.33236 2.34559 2.35347 2.39718 2.41528 2.43996 2.45007 2.46106 2.47468 2.48700 2.54304 2.55153 2.55822 2.56366 2.58124 2.60479 2.63956 2.65998 2.67537 2.69309 2.70802 2.72110 2.72667 2.74573 2.75025 2.75753 2.76304 2.77018 2.77058 2.78048 2.78765 2.79595 2.80807 2.80889 2.81555 2.81801 2.82430 2.83599 2.84707 2.85605 2.86469 2.86875 2.87973 2.88798 2.90024 2.91198 2.92401 2.93137 2.94864 2.96740 2.97333 2.98541 2.99094 3.01375 3.04609 3.07509 3.08648 3.10778 3.12158 3.13755 3.15116 3.16879 3.18661 3.23970 3.25555 3.27916 3.29681 3.34477 3.34519 3.36417 3.37997 3.43801 3.47892 3.49419 3.51215 3.54409 3.55819 3.56843 3.58220 3.66990 3.67773 3.69928 3.73339 3.73514 3.73818 3.75838 3.76547 3.77082 3.77952 3.80580 3.82502 3.82868 3.85357 3.89197 3.89941 3.91965 3.95726 4.00780 4.07826 4.09274 4.10181 4.15270 4.15742 4.16172 4.19972 4.32169 4.51930 4.68870 4.70076 4.80775 4.81355 4.86484 4.91455 4.94000 4.98012 5.00394 5.03264 5.06264 5.07039 5.09190 5.11155 5.14016 5.16013 5.30226 5.72844 6.24069 6.32661 6.38392 6.38490 6.40749 6.42704 6.45264 6.50292 6.72706 6.77784 8.18126 9.79687 9.84434 17.36888 17.43233 17.56297 23.45519 23.54203 23.60047 23.88035 23.90369 23.92672 23.93972 24.00163 24.00658 24.06192 24.07282 24.14204 24.15518 25.86705 26.10325 26.18874 26.30712 26.72655 26.86298 35.38496 35.54384 49.86376 49.87768 49.90547 49.98246 66.74741 66.77373 66.82959 189.29907 215.79527 215.85248 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 0.518663 -0.229212 0.675117 -0.037455 -0.045010 -0.110137 -0.172391 -0.271813 -0.081808 -0.072196 -0.259970 -0.172930 -0.071741 -0.228323 -0.829267 -0.957274 -0.106561 0.667214 -0.712006 1.966643 -0.471528 0.172511 0.209611 -0.488233 -0.458507 0.206662 0.343239 0.208288 0.206310 0.191590 0.210257 0.200253 -0.00000 -1.68955942e+00 6.23948535e-01 1.65055612e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2944 1.5859 4.1953 6.2095 -181.1537 -184.9451 -165.6291 25.9127 -9.0507 7.4871 -3.9111 -7.7025 11.6135 25.9127 -9.0507 7.4871 -169.2486 -72.1268 6.3027 51.2140 4.1113 26.0549 5.3202 -18.6137 30.4316 -16.7545 -5728.5510 -4624.1298 -1480.2470 304.9624 -66.9564 161.3995 78.1837 -48.7687 61.5701 -1726.7449 -1076.2844 -1004.9774 24.7394 -103.9111 12.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2528.4352749 6.033E-9 1.403E-5 -5.1295531,-4.0888122,9.2183653,-18.1827496,8.9995211,5.4511471 C01 [X(C13H7Cl2F3N2O4S1)] -1.2294718 -1.2036908 -1.7342969 0.000002345 0.000002243 -0.000010639 0.000008019 -0.000007362 0.000008120 -0.000031973 0.000023050 0.000034723 -0.000000174 -0.000005343 -0.000003860 0.000001016 0.000012014 0.000000312 -0.000006331 0.000004524 -0.000009321 0.000002429 0.000002675 0.000016657 -0.000001372 -0.000000430 -0.000013653 0.000007026 0.000005721 -0.000032065 0.000022118 0.000005065 0.000014019 0.000042967 -0.000003507 -0.000005272 -0.000030192 -0.000045029 -0.000015985 -0.000008764 0.000006734 0.000010795 0.000015027 -0.000000998 -0.000006889 -0.000015751 0.000007837 0.000006592 -0.000025580 -0.000008999 -0.000016329 -0.000004027 -0.000004633 0.000008393 -0.000011805 -0.000016262 0.000011339 -0.000002047 0.000022667 0.000000242 -0.000008157 -0.000005894 0.000000699 0.000029912 0.000009134 0.000016518 0.000031143 -0.000012992 -0.000007440 0.000015197 0.000022074 -0.000022265 0.000006267 -0.000001632 0.000002108 -0.000015359 -0.000015159 0.000003459 0.000001028 0.000000263 0.000003285 -0.000010849 0.000008558 0.000003583 -0.000004744 0.000000550 0.000010363 -0.000006414 0.000001560 0.000008891 0.000000981 0.000000593 0.000002330 -0.000007921 -0.000007122 -0.000010559 0.000005985 0.000000099 -0.000008151 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:-2.1416,2.9808,-2.2324;.4145,-1.5631,-2.2561;-1.7332,-2.346,1.0653;.6445,2.7962,-.8133;-.8347,3.7281,.483;.5324,2.2453,1.2795;-2.7863,-3.2856,.6828;-1.4365,-2.0878,2.4734;4.3025,1.3216,-.3187;4.5375,.8441,1.7785;-.2998,-2.9687,.3669;3.9957,.6862,.6873;-1.9887,-.7777,.241;-1.1742,.2879,.6116;-1.1938,1.4553,-.144;.8375,-2.1176,.3998;-2.8573,-.6974,-.8423;-2.0706,1.5448,-1.2352;-2.9106,.4853,-1.5686;1.2506,-1.3825,-.7268;1.5207,-1.9473,1.6071;-.2196,2.555,.2034;2.9203,-.3081,.5839;2.2947,-.4766,-.6463;2.5582,-1.0349,1.7134;-.5118,.2119,1.4617;-.5243,-3.3316,-.559;-3.4762,-1.5386,-1.1261;-3.5858,.5766,-2.4089;1.2117,-2.5253,2.4667;2.5948,.1041,-1.5064;3.0746,-.8924,2.6515; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization flusulfamide CONF9 water 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:-2.1416,2.9808,-2.2324;.4145,-1.5631,-2.2561;-1.7332,-2.346,1.0653;.6445,2.7962,-.8133;-.8347,3.7281,.483;.5324,2.2453,1.2795;-2.7863,-3.2856,.6828;-1.4365,-2.0878,2.4734;4.3025,1.3216,-.3187;4.5375,.8441,1.7785;-.2998,-2.9688,.3669;3.9957,.6862,.6873;-1.9887,-.7777,.241;-1.1742,.2879,.6116;-1.1938,1.4553,-.144;.8375,-2.1176,.3998;-2.8573,-.6974,-.8423;-2.0706,1.5448,-1.2352;-2.9106,.4853,-1.5686;1.2506,-1.3825,-.7268;1.5207,-1.9473,1.6071;-.2196,2.555,.2034;2.9203,-.3081,.5839;2.2947,-.4766,-.6463;2.5582,-1.0349,1.7134;-.5118,.2119,1.4617;-.5243,-3.3316,-.559;-3.4762,-1.5386,-1.1261;-3.5858,.5766,-2.4089;1.2117,-2.5253,2.4667;2.5948,.1041,-1.5064;3.0746,-.8924,2.6515; Optimization flusulfamide CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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/water/CONF9/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 1.7498 1.7523 1.4623 1.462 1.7118 1.7901 1.356 1.3538 1.3488 1.2287 1.2285 1.421 1.0194 1.4683 1.3915 1.3908 1.3907 1.0804 1.4027 1.5097 1.4072 1.3976 1.389 1.0822 1.3925 1.0818 1.3846 1.3858 1.081 1.3903 1.3911 1.0803 1.0803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 120.7687 105.2188 109.8588 106.697 108.5301 104.4987 116.284 108.4031 114.2348 123.4108 118.3844 118.2037 117.6909 119.8941 121.9243 119.3314 120.968 119.6843 119.0138 118.5118 122.4068 121.9614 118.9627 118.9749 118.7107 121.1028 120.1841 121.4036 117.612 120.9827 119.9677 120.1297 119.8845 120.3162 118.5564 121.1013 120.8308 118.8237 120.332 106.8678 106.4845 111.6099 106.7111 112.6785 112.0942 118.2893 119.1589 122.5496 118.0364 120.9832 120.9547 118.4595 120.7579 120.7826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 169.6781 39.3768 -60.894 168.8047 53.9578 -76.3435 172.3755 -15.5058 38.3705 -149.5107 -75.1865 96.9322 -101.2231 75.0838 26.2547 -157.4384 -0.4069 -179.8803 179.2196 -0.2538 169.8985 -8.6301 -2.0501 179.4213 -171.9571 7.4815 -0.1817 179.257 2.1995 -174.8847 -179.2528 3.663 -179.7125 -0.1905 -2.7473 176.7746 117.0849 -122.6646 -2.269 -59.8948 60.3557 -179.2487 -3.4091 174.7052 -179.7156 -1.6013 -174.082 4.5851 2.3366 -178.9962 2.2164 -179.3321 -177.2275 1.224 177.4848 -0.9705 -2.0547 179.4901 177.8117 -0.3649 -0.335 -178.5117 -1.1075 178.9741 -179.7545 0.327 -177.8227 0.3544 1.6317 179.8089 178.5273 -1.5542 -0.9226 178.9959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00434 0.00520 0.00819 0.00963 0.01328 0.01433 0.01641 0.01721 0.01742 0.01875 0.01894 0.01918 0.02128 0.02192 0.02271 0.02388 0.02450 0.02667 0.02736 0.02785 0.03051 0.03238 0.03716 0.10247 0.10804 0.11031 0.11361 0.11378 0.11533 0.11548 0.12080 0.12142 0.12170 0.12242 0.12921 0.14816 0.15600 0.16018 0.16308 0.17028 0.18000 0.18568 0.19004 0.19506 0.20315 0.20558 0.20930 0.22019 0.22377 0.23200 0.23602 0.23678 0.24026 0.24193 0.25136 0.25554 0.26190 0.27508 0.32288 0.32644 0.32977 0.35214 0.35807 0.36043 0.36332 0.36454 0.36668 0.36716 0.37188 0.38114 0.40031 0.40381 0.43405 0.43642 0.43829 0.46088 0.46317 0.46798 0.47094 0.48785 0.49405 0.50876 0.51478 0.51746 0.52236 0.56515 0.57567 0.61681 0.74812 Angle between quadratic step and forces= 71.53 degrees. 1 2 0.00134295 0.00000058 0.00000037 0.00000001 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 3.30667 3.31128 2.76328 2.76273 3.23486 3.38271 2.56238 2.55830 2.54894 2.32197 2.32156 2.68522 1.92648 2.77472 2.62962 2.62822 2.62802 2.04163 2.65073 2.85286 2.65924 2.64105 2.62482 2.04515 2.63144 2.04428 2.61658 2.61871 2.04281 2.62730 2.62875 2.04144 2.04151 2.10781 1.83642 1.91740 1.86221 1.89421 1.82385 2.02954 1.89199 1.99377 2.15393 2.06620 2.06304 2.05409 2.09255 2.12798 2.08273 2.11129 2.08889 2.07718 2.06842 2.13640 2.12863 2.07629 2.07650 2.07189 2.11364 2.09761 2.11889 2.05272 2.11155 2.09383 2.09666 2.09238 2.09991 2.06920 2.11362 2.10889 2.07387 2.10019 1.86519 1.85851 1.94796 1.86246 1.96661 1.95641 2.06454 2.07972 2.13889 2.06012 2.11156 2.11106 2.06751 2.10762 2.10805 2.96144 0.68726 -1.06280 2.94620 0.94174 -1.33245 3.00852 -0.27063 0.66969 -2.60945 -1.31225 1.69179 -1.76668 1.31046 0.45823 -2.74782 -0.00710 -3.13950 3.12797 -0.00443 2.96529 -0.15062 -0.03578 3.13149 -3.00122 0.13058 -0.00317 3.12862 0.03839 -3.05231 -3.12855 0.06393 -3.13657 -0.00333 -0.04795 3.08530 2.04352 -2.14090 -0.03960 -1.04536 1.05341 -3.12848 -0.05950 3.04918 -3.13663 -0.02795 -3.03830 0.08003 0.04078 -3.12407 0.03868 -3.12994 -3.09320 0.02136 3.09769 -0.01694 -0.03586 3.13269 3.10340 -0.00637 -0.00585 -3.11562 -0.01933 3.12369 -3.13731 0.00571 -3.10359 0.00619 0.02848 3.13826 3.11589 -0.02713 -0.01610 3.12407 0.00001 -0.00001 -0.00000 -0.00002 0.00005 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00004 0.00006 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00005 -0.00004 -0.00002 -0.00004 0.00022 0.00001 -0.00000 0.00003 -0.00003 0.00005 0.00006 -0.00013 0.00001 -0.00015 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00009 0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00007 0.00000 -0.00002 0.00006 0.00000 -0.00000 -0.00001 -0.00007 -0.00001 -0.00003 0.00000 0.00013 0.00018 -0.00017 -0.00005 -0.00005 0.00000 0.00004 -0.00005 0.00010 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00006 0.00005 -0.00003 0.00009 -0.00004 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00006 0.00006 0.00004 0.00000 -0.00004 0.00033 0.00039 0.00026 0.00032 0.00031 0.00037 0.00056 0.00098 0.00058 0.00099 0.00054 0.00096 -0.00115 -0.00081 -0.00126 -0.00093 -0.00041 -0.00068 -0.00039 -0.00066 0.00050 0.00026 0.00007 -0.00017 -0.00054 -0.00041 -0.00011 0.00002 -0.00003 0.00031 0.00021 0.00055 0.00032 0.00003 -0.00003 -0.00032 -0.00088 -0.00087 -0.00088 -0.00053 -0.00052 -0.00053 -0.00021 0.00019 -0.00055 -0.00015 -0.00017 -0.00015 0.00015 0.00017 0.00011 0.00010 -0.00002 -0.00003 -0.00035 -0.00034 -0.00007 -0.00006 0.00047 0.00033 0.00007 -0.00006 -0.00008 0.00008 -0.00011 0.00006 -0.00028 -0.00015 -0.00000 0.00013 0.00029 0.00012 0.00001 -0.00016 0.00005 -0.00004 -0.00002 -0.00004 0.00022 0.00001 -0.00000 0.00003 -0.00003 0.00005 0.00006 -0.00013 0.00001 -0.00015 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00009 0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00007 0.00000 -0.00002 0.00006 0.00000 -0.00000 -0.00001 -0.00007 -0.00001 -0.00003 0.00000 0.00013 0.00018 -0.00017 -0.00005 -0.00005 0.00000 0.00004 -0.00005 0.00010 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00006 0.00005 -0.00003 0.00009 -0.00004 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00006 0.00006 0.00004 0.00000 -0.00004 0.00033 0.00039 0.00026 0.00032 0.00031 0.00037 0.00056 0.00098 0.00058 0.00099 0.00054 0.00096 -0.00115 -0.00081 -0.00126 -0.00093 -0.00041 -0.00068 -0.00039 -0.00066 0.00050 0.00026 0.00007 -0.00017 -0.00054 -0.00041 -0.00011 0.00002 -0.00003 0.00031 0.00021 0.00055 0.00032 0.00003 -0.00003 -0.00032 -0.00088 -0.00087 -0.00088 -0.00053 -0.00052 -0.00053 -0.00021 0.00019 -0.00055 -0.00015 -0.00017 -0.00015 0.00015 0.00017 0.00011 0.00010 -0.00002 -0.00003 -0.00035 -0.00034 -0.00007 -0.00006 0.00047 0.00033 0.00007 -0.00006 -0.00008 0.00008 -0.00011 0.00006 -0.00028 -0.00015 -0.00000 0.00013 0.00029 0.00012 0.00001 -0.00016 3.30672 3.31124 2.76326 2.76269 3.23508 3.38273 2.56238 2.55833 2.54891 2.32202 2.32163 2.68510 1.92648 2.77457 2.62963 2.62822 2.62801 2.04162 2.65074 2.85287 2.65921 2.64115 2.62488 2.04515 2.63142 2.04428 2.61659 2.61865 2.04281 2.62729 2.62881 2.04144 2.04151 2.10780 1.83634 1.91739 1.86219 1.89421 1.82397 2.02972 1.89182 1.99373 2.15388 2.06620 2.06309 2.05404 2.09264 2.12799 2.08274 2.11129 2.08889 2.07717 2.06836 2.13646 2.12860 2.07638 2.07646 2.07187 2.11364 2.09763 2.11889 2.05271 2.11156 2.09383 2.09665 2.09239 2.09990 2.06918 2.11365 2.10888 2.07386 2.10020 1.86520 1.85853 1.94791 1.86243 1.96665 1.95641 2.06457 2.07973 2.13885 2.06014 2.11149 2.11111 2.06755 2.10762 2.10801 2.96177 0.68765 -1.06254 2.94652 0.94205 -1.33207 3.00908 -0.26965 0.67027 -2.60846 -1.31171 1.69274 -1.76782 1.30965 0.45697 -2.74875 -0.00751 -3.14018 3.12758 -0.00509 2.96579 -0.15036 -0.03571 3.13132 -3.00176 0.13017 -0.00328 3.12864 0.03836 -3.05201 -3.12834 0.06448 -3.13625 -0.00330 -0.04798 3.08497 2.04264 -2.14177 -0.04048 -1.04589 1.05288 -3.12901 -0.05971 3.04937 -3.13718 -0.02809 -3.03848 0.07987 0.04093 -3.12390 0.03880 -3.12983 -3.09322 0.02133 3.09734 -0.01728 -0.03593 3.13263 3.10387 -0.00604 -0.00577 -3.11568 -0.01941 3.12377 -3.13741 0.00577 -3.10388 0.00603 0.02847 3.13838 3.11618 -0.02700 -0.01609 3.12391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005568 0.001343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.084027e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 641 A 616 A 616 1004 641 104 104 2950.7923757969 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 -0.0499786006 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.213598 0.000000 6.278289 4.032051 0.000000 3.132106 4.597666 5.968665 0.000000 3.104806 6.087721 6.167764 2.176387 0.000000 4.474936 5.197935 5.124335 2.167011 2.168473 0.000000 6.941371 4.674315 1.462262 7.141241 7.282948 6.477725 0.000000 6.952216 5.105865 1.461973 6.243954 6.176518 4.906940 2.542213 0.000000 6.923964 5.214537 7.196949 3.974947 5.729276 4.197716 8.513512 7.235744 0.000000 8.078579 6.250747 7.071576 5.067939 6.233511 4.272368 8.478982 6.690900 2.163663 0.000000 6.748768 3.060381 1.711812 5.959830 6.719218 5.358358 2.526396 2.550631 6.329162 6.319062 0.000000 7.173319 5.152464 6.492894 4.234961 5.712103 3.843967 7.859448 6.355685 1.228731 1.228518 5.649169 0.000000 4.501978 3.553569 1.790055 4.562716 4.657576 4.071042 2.668497 2.646706 6.655797 6.898271 2.769279 6.177050 0.000000 4.034376 3.764865 2.730519 3.410232 3.459322 2.681430 3.920965 3.029720 5.650503 5.856184 3.380888 5.185819 1.391535 0.000000 2.754505 4.019779 4.025280 2.371814 2.384924 2.372827 5.069080 4.411696 5.500700 6.075984 4.542273 5.311670 2.401317 1.390686 0.000000 6.465057 2.745893 2.665271 5.064997 6.080733 4.461124 3.817884 3.077667 4.934578 4.935838 1.420959 4.232978 3.131771 3.142967 4.145733 0.000000 3.996800 3.667785 2.760474 4.946596 5.043108 4.965065 3.004931 3.865958 7.457381 7.995480 3.627854 7.156639 1.390792 2.432586 2.808734 4.148576 0.000000 1.749813 4.108194 4.532556 3.019273 3.040831 3.686507 5.246273 5.229854 6.442548 7.296636 5.106284 6.421354 2.753117 2.407045 1.402704 4.954086 2.408454 0.000000 2.694356 3.965475 4.042284 4.306865 4.362790 4.802439 4.393666 5.013157 7.368152 8.173478 4.742640 7.268165 2.391576 2.794138 2.432619 4.969660 1.388995 1.392499 0.000000 5.728215 1.752253 3.611571 4.223344 5.650720 4.207386 4.680347 4.237900 4.097852 4.694461 2.473117 3.716804 3.434515 3.234442 3.790518 1.407207 4.166218 4.456244 4.638204 0.000000 7.241541 4.036714 3.322658 5.396922 6.246728 4.319916 4.603813 3.084674 4.704526 4.113717 2.428103 3.729231 3.943331 3.639972 4.691680 1.397585 5.169874 5.759349 5.969769 2.416383 0.000000 3.131904 4.838406 5.201267 1.355952 1.353794 1.348841 6.397665 5.309347 4.716262 5.295103 5.526730 4.636325 3.773330 2.493479 1.509670 4.794647 4.316142 2.552737 3.829469 4.304723 5.026827 0.000000 6.661158 3.989892 5.102890 4.094919 5.513736 3.564508 6.437388 5.071417 2.319718 2.317381 4.182713 1.468320 4.943316 4.137739 4.534871 2.765122 5.963671 5.625950 6.265889 2.379047 2.385930 4.266250 0.000000 5.843814 2.703182 4.759013 3.669130 5.361711 3.771332 5.955958 5.123518 2.715133 3.557240 3.737496 2.454358 4.384708 3.768309 4.019229 2.431135 5.160412 4.846534 5.373155 1.384635 2.799918 4.029160 1.390309 0.000000 7.333706 4.542184 4.533787 4.972304 5.975929 3.879619 5.889954 4.200489 3.567179 2.729908 3.704259 2.466058 4.786307 4.110307 4.871160 2.420482 5.997725 6.064217 6.556672 2.790221 1.385762 4.783625 1.391074 2.439092 0.000000 4.895911 4.222657 2.862090 3.632020 3.664182 2.293128 4.244099 2.677166 5.251547 5.098610 3.370478 4.598120 2.156561 1.080382 2.142275 2.893907 3.411232 3.388173 3.874476 3.230783 2.968850 2.675579 3.580535 3.576886 3.323055 0.000000 6.727749 2.624675 2.251984 6.243475 7.142959 5.966461 2.580861 3.402174 6.708775 6.965801 1.019448 6.174661 3.050722 3.859235 4.851261 2.060977 3.530110 5.160163 4.613294 2.641505 3.284818 5.943561 4.723621 4.013152 4.465506 4.079186 0.000000 4.840529 4.051571 2.914178 5.989080 6.107841 6.014528 2.607727 4.173576 8.327127 8.850668 3.789951 8.004268 2.158852 3.413984 3.890702 4.612128 1.082247 3.390412 2.147594 4.746261 5.710178 5.397310 6.734491 5.887422 6.688128 4.306851 3.500031 0.000000 2.810165 4.539162 4.903422 5.036606 5.085577 5.774777 5.011431 5.962807 8.194395 9.142929 5.574190 8.190054 3.377336 3.875845 3.409287 5.891708 2.146640 2.147195 1.081788 5.482521 6.969445 4.697768 7.215790 6.228625 7.572199 4.956161 5.297982 2.476222 0.000000 7.977739 4.885316 3.266296 6.276877 6.872319 4.962835 4.443475 2.684151 5.666563 4.784088 2.625048 4.607697 4.272114 4.128977 5.333613 2.139763 5.554042 6.406521 6.507003 3.392091 1.081007 5.742866 3.373450 3.880822 2.145214 3.387167 3.580354 5.988239 7.510604 0.000000 5.588880 2.845186 5.598905 3.395826 5.371436 4.074217 6.725931 6.074071 2.410244 3.887468 4.618435 2.667149 4.983892 4.327226 4.246790 3.414245 5.550483 4.890300 5.518858 2.150409 3.880113 4.104998 2.155234 1.080283 3.415490 4.297907 4.736015 6.300781 6.263903 4.961050 0.000000 8.127944 5.622368 5.267294 5.613945 6.429180 4.264988 6.629775 4.670261 3.902741 2.432590 4.573646 2.683013 5.609059 4.858707 5.616565 3.402408 6.887107 6.893465 7.451855 3.870471 2.149108 5.359963 2.154157 3.414187 1.080320 3.936700 5.404616 7.589609 8.492721 2.484181 4.302495 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:-2.3594,-3.5103,.6693;-.2476,.8383,2.6218;-1.6223,2.5597,-.7553;.656,-2.8919,.0904;-.4036,-3.4058,-1.7398;.9886,-1.7435,-1.7169;-2.8066,3.3353,-.3892;-.9878,2.7346,-2.0608;4.2,-1.3112,.9516;4.876,-.2292,-.7959;-.444,2.9562,.4213;4.0853,-.4072,.1273;-1.9365,.8153,-.5048;-.9763,-.0859,-.9544;-1.0777,-1.4254,-.5947;.7339,2.1615,.425;-3.0233,.41,.2627;-2.1736,-1.8419,.1754;-3.1493,-.9358,.5827;.9318,1.1272,1.3585;1.6896,2.3632,-.5746;.0347,-2.3649,-.9935;2.9396,.5036,.2451;2.0347,.2937,1.2795;2.7927,1.5312,-.681;-.1431,.2445,-1.5576;-.905,3.0253,1.3279;-3.756,1.1241,.6155;-3.9914,-1.2779,1.1693;1.5434,3.1689,-1.2804;2.1723,-.5146,1.9828;3.5221,1.6781,-1.4642; 0.2030155 0.1910863 0.1277298 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= 1.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.64D-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= 634 634 634 634 634 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43527493864 -2528.43527493857 0.000000000068 -2528.43527494 2 2.521496675934e+03 -1.187090728890e+04 3.870219100326e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9866 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= 800000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.35D-14 1.01D-09 XBig12= 3.10D+02 7.32D+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= 6.75D+01 2.08D+00. 96 vectors produced by pass 2 Test12= 5.35D-14 1.01D-09 XBig12= 5.43D-01 6.02D-02. 96 vectors produced by pass 3 Test12= 5.35D-14 1.01D-09 XBig12= 4.18D-03 4.98D-03. 96 vectors produced by pass 4 Test12= 5.35D-14 1.01D-09 XBig12= 1.86D-05 4.11D-04. 96 vectors produced by pass 5 Test12= 5.35D-14 1.01D-09 XBig12= 4.93D-08 1.92D-05. 71 vectors produced by pass 6 Test12= 5.35D-14 1.01D-09 XBig12= 8.47D-11 6.21D-07. 6 vectors produced by pass 7 Test12= 5.35D-14 1.01D-09 XBig12= 1.29D-13 2.95D-08. 1 vectors produced by pass 8 Test12= 5.35D-14 1.01D-09 XBig12= 2.18D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 654 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.548 -44.112 359.548 -59.534 -50.277 276.760 391.949 -49.974 400.543 -78.568 -61.845 326.748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36149.600S 2023-01-26T06:12:19.000 -101.57923 -101.57806 -89.10030 -24.73164 -24.72827 -24.72766 -19.18249 -19.18243 -19.15478 -19.15308 -14.57708 -14.38045 -10.45233 -10.27888 -10.27096 -10.26381 -10.25779 -10.24215 -10.23959 -10.22763 -10.22164 -10.22119 -10.21404 -10.21335 -10.20933 -9.49409 -9.49279 -8.16183 -7.25873 -7.25756 -7.24881 -7.24851 -7.24767 -7.24697 -6.12465 -6.12434 -6.12269 -1.33641 -1.25853 -1.24888 -1.24554 -1.15704 -1.08332 -1.04810 -0.98045 -0.93328 -0.91735 -0.88277 -0.87982 -0.82553 -0.81845 -0.79141 -0.77584 -0.73638 -0.72804 -0.69039 -0.66512 -0.65498 -0.64162 -0.62106 -0.61486 -0.61222 -0.59775 -0.58247 -0.56741 -0.56126 -0.55476 -0.54531 -0.53838 -0.52203 -0.51234 -0.50720 -0.49352 -0.49201 -0.48703 -0.47926 -0.47499 -0.46452 -0.45894 -0.44801 -0.44698 -0.43839 -0.43600 -0.43235 -0.42362 -0.42147 -0.40030 -0.39921 -0.38482 -0.37603 -0.36578 -0.36346 -0.35185 -0.35032 -0.34877 -0.34428 -0.34256 -0.33933 -0.33766 -0.32444 -0.30449 -0.28968 -0.28151 -0.27422 -0.12240 -0.07662 -0.06050 -0.04738 -0.03436 -0.01010 -0.00672 -0.00001 0.01460 0.01798 0.02205 0.03085 0.03459 0.03578 0.04224 0.04264 0.04722 0.05123 0.05742 0.06078 0.06309 0.06980 0.07040 0.07472 0.07828 0.08124 0.08159 0.08909 0.09259 0.09600 0.09889 0.10233 0.10746 0.10825 0.11352 0.11574 0.11765 0.12443 0.12515 0.13083 0.13349 0.13595 0.14005 0.14145 0.14553 0.14693 0.15642 0.15783 0.15957 0.16265 0.16286 0.16419 0.16811 0.17320 0.17833 0.17934 0.18213 0.18831 0.18903 0.19282 0.19621 0.20129 0.20280 0.20351 0.20803 0.21058 0.21413 0.21652 0.21842 0.22403 0.22492 0.22778 0.22903 0.23114 0.23518 0.23799 0.24020 0.24168 0.24387 0.24624 0.25008 0.25186 0.25719 0.25844 0.26060 0.26396 0.26793 0.26877 0.27254 0.27583 0.27901 0.28141 0.28543 0.28728 0.29347 0.29892 0.30058 0.30513 0.31165 0.31445 0.31701 0.32075 0.32694 0.32859 0.33345 0.33592 0.34041 0.34537 0.34830 0.35157 0.35342 0.35425 0.36035 0.36263 0.37065 0.37414 0.38342 0.38941 0.39206 0.39892 0.40533 0.40779 0.41125 0.42135 0.42675 0.43299 0.43845 0.44088 0.44655 0.45264 0.45691 0.46914 0.47495 0.47807 0.48029 0.48721 0.48917 0.49584 0.50384 0.51002 0.51208 0.51747 0.52327 0.52960 0.54046 0.54908 0.56127 0.56484 0.57089 0.57888 0.58114 0.58884 0.59960 0.60153 0.61213 0.61333 0.62147 0.63100 0.63419 0.63646 0.65087 0.65470 0.65964 0.66326 0.66760 0.67655 0.68607 0.68921 0.69214 0.70003 0.70259 0.71135 0.72037 0.72524 0.72854 0.74288 0.74473 0.75108 0.76427 0.78197 0.79310 0.79743 0.80624 0.82184 0.82693 0.83337 0.83945 0.84807 0.85222 0.85642 0.86450 0.86885 0.87807 0.88217 0.88439 0.89134 0.89324 0.90480 0.91297 0.91525 0.92218 0.92729 0.94374 0.94426 0.95009 0.95365 0.95774 0.96751 0.97829 0.98526 0.99142 1.00570 1.01144 1.01464 1.02134 1.02521 1.03233 1.04142 1.05448 1.05912 1.06666 1.07002 1.07136 1.07898 1.08888 1.10720 1.11129 1.11723 1.13200 1.14383 1.15015 1.15885 1.16060 1.17055 1.17554 1.18590 1.18872 1.19955 1.20253 1.20603 1.22766 1.23404 1.23552 1.24499 1.25367 1.26078 1.27373 1.28043 1.30099 1.31140 1.31304 1.33210 1.35139 1.36934 1.38337 1.40116 1.41199 1.42633 1.43610 1.45672 1.47079 1.47738 1.49054 1.49704 1.50004 1.51749 1.52131 1.52782 1.53008 1.53742 1.54769 1.55754 1.56781 1.57187 1.57750 1.59209 1.59562 1.60705 1.61505 1.62127 1.63519 1.64369 1.67049 1.67725 1.68501 1.69304 1.70379 1.71489 1.72602 1.74394 1.74467 1.76451 1.77107 1.77812 1.79082 1.80507 1.82185 1.82438 1.85970 1.87219 1.87364 1.88750 1.88866 1.90094 1.90453 1.91520 1.93529 1.94450 1.94616 1.95437 1.96373 1.96798 1.98003 1.99009 1.99633 1.99985 2.02259 2.03351 2.03878 2.05029 2.05769 2.06935 2.08995 2.11550 2.12366 2.14834 2.18162 2.19479 2.20713 2.23879 2.24211 2.25567 2.27476 2.28511 2.29888 2.30793 2.31761 2.33236 2.34559 2.35347 2.39718 2.41528 2.43996 2.45007 2.46106 2.47468 2.48700 2.54304 2.55153 2.55822 2.56366 2.58124 2.60479 2.63956 2.65998 2.67537 2.69309 2.70802 2.72110 2.72667 2.74573 2.75025 2.75753 2.76304 2.77018 2.77058 2.78048 2.78765 2.79595 2.80807 2.80889 2.81555 2.81801 2.82430 2.83599 2.84707 2.85605 2.86469 2.86875 2.87973 2.88798 2.90024 2.91198 2.92401 2.93137 2.94864 2.96740 2.97333 2.98541 2.99094 3.01375 3.04609 3.07509 3.08648 3.10778 3.12158 3.13755 3.15116 3.16879 3.18661 3.23970 3.25555 3.27916 3.29681 3.34477 3.34519 3.36417 3.37997 3.43801 3.47892 3.49419 3.51215 3.54409 3.55819 3.56843 3.58220 3.66990 3.67773 3.69928 3.73339 3.73514 3.73818 3.75838 3.76547 3.77082 3.77952 3.80580 3.82502 3.82868 3.85357 3.89197 3.89941 3.91965 3.95726 4.00780 4.07826 4.09274 4.10181 4.15270 4.15742 4.16172 4.19972 4.32169 4.51930 4.68870 4.70076 4.80775 4.81355 4.86484 4.91455 4.94000 4.98012 5.00394 5.03264 5.06264 5.07039 5.09190 5.11155 5.14016 5.16013 5.30226 5.72844 6.24069 6.32661 6.38392 6.38490 6.40749 6.42704 6.45264 6.50292 6.72706 6.77784 8.18126 9.79687 9.84434 17.36888 17.43233 17.56297 23.45519 23.54203 23.60047 23.88035 23.90369 23.92672 23.93972 24.00163 24.00658 24.06192 24.07282 24.14204 24.15518 25.86705 26.10325 26.18874 26.30712 26.72655 26.86298 35.38496 35.54384 49.86376 49.87768 49.90547 49.98246 66.74741 66.77373 66.82959 189.29907 215.79527 215.85248 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 0.518663 -0.229212 0.675117 -0.037455 -0.045010 -0.110137 -0.172391 -0.271813 -0.081808 -0.072196 -0.259970 -0.172930 -0.071741 -0.228323 -0.829267 -0.957274 -0.106561 0.667214 -0.712006 1.966643 -0.471528 0.172511 0.209611 -0.488233 -0.458507 0.206662 0.343239 0.208288 0.206310 0.191590 0.210257 0.200253 -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 0.518663 -0.229212 0.675117 -0.037455 -0.045010 -0.110137 -0.172391 -0.271813 -0.081808 -0.072196 0.083270 -0.172930 -0.071741 -0.021661 -0.829267 -0.957274 0.101727 0.667214 -0.505696 1.966643 -0.279938 0.172511 0.209611 -0.277977 -0.258254 0.00000 -1.68955938e+00 6.23948421e-01 1.65055618e+00 3.67548114e+02 -4.41121943e+01 3.59548148e+02 -5.95339158e+01 -5.02768004e+01 2.76759989e+02 -10.7368 -3.1850 -0.0006 0.0019 0.0026 11.1352 17.6214 20.1333 23.0575 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 14.9098 19.4628 22.6552 34.8506 51.5105 61.5479 82.0861 107.5011 123.5973 147.1220 166.3873 177.9327 179.8516 189.5968 235.9929 248.1157 271.8727 283.0065 303.5379 329.6267 342.6469 351.9683 379.0641 395.0507 433.5185 443.0947 456.4672 465.6728 479.3778 487.4960 514.0365 530.3799 548.9845 559.9155 574.6610 601.5207 623.5807 640.2879 661.1064 664.8309 718.0019 727.4972 739.3682 742.7798 751.1001 825.7595 834.0974 842.1496 846.8450 885.1260 907.8215 913.9828 949.9652 993.0320 995.9084 1036.1995 1063.5064 1064.3891 1080.1967 1095.0098 1103.7360 1129.4800 1147.5577 1163.7044 1181.7408 1247.0227 1258.4955 1275.6427 1290.7147 1319.6683 1324.0705 1331.4793 1344.1271 1401.9217 1430.4889 1450.9951 1500.2823 1501.0356 1509.9078 1602.2490 1618.1903 1628.6378 1631.8056 3208.5331 3219.3034 3222.7119 3231.4306 3232.8592 3238.4602 3501.6079 14.4070 15.7432 16.3261 13.3658 13.2146 12.5471 11.3195 9.2132 8.2056 7.5223 10.1178 8.4385 11.5299 13.2490 11.6217 16.2740 11.6473 13.6003 16.4811 7.3484 7.3354 6.9324 7.6594 10.0832 7.8252 7.0679 4.0325 4.6338 7.3910 10.8961 7.3729 6.0659 4.9043 7.9251 3.9595 6.1840 6.0161 6.6461 8.4335 7.8755 4.1618 8.7665 5.9725 5.1172 6.9896 4.6077 1.8729 1.9007 2.6818 2.0026 7.6943 1.4958 1.4020 1.3552 1.3637 8.4586 3.1871 8.9884 6.7350 10.1424 10.1919 3.7266 2.1933 1.2779 1.4844 2.6768 8.7958 3.8493 1.6617 5.5552 1.7374 4.4455 9.3793 2.2241 3.2712 2.1414 2.6627 2.3958 6.1208 6.6915 7.0135 5.7869 6.7345 1.0905 1.0965 1.0916 1.0937 1.0920 1.0954 1.0754 0.0019 0.0035 0.0049 0.0096 0.0207 0.0280 0.0449 0.0627 0.0739 0.0959 0.1650 0.1574 0.2197 0.2806 0.3813 0.5903 0.5072 0.6418 0.8947 0.4704 0.5074 0.5060 0.6484 0.9272 0.8665 0.8176 0.4950 0.5920 1.0007 1.5257 1.1478 1.0054 0.8709 1.4639 0.7704 1.3183 1.3783 1.6053 2.1717 2.0509 1.2641 2.7336 1.9237 1.6634 2.3232 1.8512 0.7677 0.7942 1.1332 0.9244 3.7361 0.7362 0.7454 0.7874 0.7969 5.3510 2.1239 5.9998 4.6301 7.1651 7.3153 2.8010 1.7017 1.0196 1.2214 2.4525 8.2079 3.6905 1.6310 5.7001 1.7946 4.6434 9.9839 2.5754 3.9439 2.6563 3.5312 3.1804 8.2217 10.1213 10.8203 9.0437 10.5656 6.6141 6.6954 6.6794 6.7290 6.7240 6.7684 7.7685 0.1729 0.2605 0.0406 0.0352 4.6300 1.9910 7.0017 7.1764 2.1519 2.6172 2.1787 1.1763 0.1805 3.5275 2.5559 1.5094 1.4173 4.1707 3.1557 4.4662 1.9888 2.6034 5.3313 3.7586 19.3877 8.3498 36.9729 7.8049 1.4248 108.1111 14.6982 17.1917 95.7885 36.8308 12.5312 88.5028 80.2176 256.2160 38.6954 22.0098 26.7690 48.5980 115.6495 15.5173 79.9929 92.7605 35.6027 35.0563 13.4715 35.0650 115.1281 47.9674 42.3392 1.4978 5.3301 124.7574 56.4269 493.8835 161.5503 358.7133 832.4341 214.9977 14.7796 39.4418 14.9022 160.9523 231.6571 270.2440 240.1998 74.5917 5.5315 105.3855 939.8416 23.7577 59.7290 120.9619 127.9797 59.4665 755.6034 42.6145 54.2201 87.6729 9.5901 2.4712 6.9380 1.2445 25.1127 15.7565 11.2851 153.4995 0.08 -0.06 -0.11 0.10 0.34 0.23 -0.03 -0.01 0.01 0.08 -0.00 -0.12 0.06 0.04 -0.12 0.03 0.06 -0.09 -0.04 -0.03 0.05 -0.09 -0.01 -0.02 -0.08 -0.01 0.19 -0.23 -0.32 -0.06 0.00 0.04 -0.04 -0.13 -0.14 0.06 0.02 -0.02 0.03 0.02 0.00 -0.02 0.04 -0.01 -0.05 -0.01 0.02 -0.01 0.05 -0.05 0.05 0.06 -0.04 -0.05 0.06 -0.06 0.00 0.01 0.13 0.10 -0.07 -0.12 -0.09 0.05 0.02 -0.10 -0.08 -0.08 0.04 -0.02 0.08 0.12 -0.11 -0.17 -0.07 -0.00 0.03 -0.04 0.02 0.11 -0.04 0.04 -0.07 0.08 0.08 -0.09 0.01 -0.08 -0.19 -0.17 0.00 0.16 0.21 -0.15 -0.29 -0.13 0.27 0.08 0.21 -0.18 -0.08 -0.09 -0.01 0.04 -0.03 0.20 0.17 -0.09 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EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusulfamide CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 2950.7923757969 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 -0.0499786006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.213598 0.000000 6.278289 4.032051 0.000000 3.132106 4.597666 5.968665 0.000000 3.104806 6.087721 6.167764 2.176387 0.000000 4.474936 5.197935 5.124335 2.167011 2.168473 0.000000 6.941371 4.674315 1.462262 7.141241 7.282948 6.477725 0.000000 6.952216 5.105865 1.461973 6.243954 6.176518 4.906940 2.542213 0.000000 6.923964 5.214537 7.196949 3.974947 5.729276 4.197716 8.513512 7.235744 0.000000 8.078579 6.250747 7.071576 5.067939 6.233511 4.272368 8.478982 6.690900 2.163663 0.000000 6.748768 3.060381 1.711812 5.959830 6.719218 5.358358 2.526396 2.550631 6.329162 6.319062 0.000000 7.173319 5.152464 6.492894 4.234961 5.712103 3.843967 7.859448 6.355685 1.228731 1.228518 5.649169 0.000000 4.501978 3.553569 1.790055 4.562716 4.657576 4.071042 2.668497 2.646706 6.655797 6.898271 2.769279 6.177050 0.000000 4.034376 3.764865 2.730519 3.410232 3.459322 2.681430 3.920965 3.029720 5.650503 5.856184 3.380888 5.185819 1.391535 0.000000 2.754505 4.019779 4.025280 2.371814 2.384924 2.372827 5.069080 4.411696 5.500700 6.075984 4.542273 5.311670 2.401317 1.390686 0.000000 6.465057 2.745893 2.665271 5.064997 6.080733 4.461124 3.817884 3.077667 4.934578 4.935838 1.420959 4.232978 3.131771 3.142967 4.145733 0.000000 3.996800 3.667785 2.760474 4.946596 5.043108 4.965065 3.004931 3.865958 7.457381 7.995480 3.627854 7.156639 1.390792 2.432586 2.808734 4.148576 0.000000 1.749813 4.108194 4.532556 3.019273 3.040831 3.686507 5.246273 5.229854 6.442548 7.296636 5.106284 6.421354 2.753117 2.407045 1.402704 4.954086 2.408454 0.000000 2.694356 3.965475 4.042284 4.306865 4.362790 4.802439 4.393666 5.013157 7.368152 8.173478 4.742640 7.268165 2.391576 2.794138 2.432619 4.969660 1.388995 1.392499 0.000000 5.728215 1.752253 3.611571 4.223344 5.650720 4.207386 4.680347 4.237900 4.097852 4.694461 2.473117 3.716804 3.434515 3.234442 3.790518 1.407207 4.166218 4.456244 4.638204 0.000000 7.241541 4.036714 3.322658 5.396922 6.246728 4.319916 4.603813 3.084674 4.704526 4.113717 2.428103 3.729231 3.943331 3.639972 4.691680 1.397585 5.169874 5.759349 5.969769 2.416383 0.000000 3.131904 4.838406 5.201267 1.355952 1.353794 1.348841 6.397665 5.309347 4.716262 5.295103 5.526730 4.636325 3.773330 2.493479 1.509670 4.794647 4.316142 2.552737 3.829469 4.304723 5.026827 0.000000 6.661158 3.989892 5.102890 4.094919 5.513736 3.564508 6.437388 5.071417 2.319718 2.317381 4.182713 1.468320 4.943316 4.137739 4.534871 2.765122 5.963671 5.625950 6.265889 2.379047 2.385930 4.266250 0.000000 5.843814 2.703182 4.759013 3.669130 5.361711 3.771332 5.955958 5.123518 2.715133 3.557240 3.737496 2.454358 4.384708 3.768309 4.019229 2.431135 5.160412 4.846534 5.373155 1.384635 2.799918 4.029160 1.390309 0.000000 7.333706 4.542184 4.533787 4.972304 5.975929 3.879619 5.889954 4.200489 3.567179 2.729908 3.704259 2.466058 4.786307 4.110307 4.871160 2.420482 5.997725 6.064217 6.556672 2.790221 1.385762 4.783625 1.391074 2.439092 0.000000 4.895911 4.222657 2.862090 3.632020 3.664182 2.293128 4.244099 2.677166 5.251547 5.098610 3.370478 4.598120 2.156561 1.080382 2.142275 2.893907 3.411232 3.388173 3.874476 3.230783 2.968850 2.675579 3.580535 3.576886 3.323055 0.000000 6.727749 2.624675 2.251984 6.243475 7.142959 5.966461 2.580861 3.402174 6.708775 6.965801 1.019448 6.174661 3.050722 3.859235 4.851261 2.060977 3.530110 5.160163 4.613294 2.641505 3.284818 5.943561 4.723621 4.013152 4.465506 4.079186 0.000000 4.840529 4.051571 2.914178 5.989080 6.107841 6.014528 2.607727 4.173576 8.327127 8.850668 3.789951 8.004268 2.158852 3.413984 3.890702 4.612128 1.082247 3.390412 2.147594 4.746261 5.710178 5.397310 6.734491 5.887422 6.688128 4.306851 3.500031 0.000000 2.810165 4.539162 4.903422 5.036606 5.085577 5.774777 5.011431 5.962807 8.194395 9.142929 5.574190 8.190054 3.377336 3.875845 3.409287 5.891708 2.146640 2.147195 1.081788 5.482521 6.969445 4.697768 7.215790 6.228625 7.572199 4.956161 5.297982 2.476222 0.000000 7.977739 4.885316 3.266296 6.276877 6.872319 4.962835 4.443475 2.684151 5.666563 4.784088 2.625048 4.607697 4.272114 4.128977 5.333613 2.139763 5.554042 6.406521 6.507003 3.392091 1.081007 5.742866 3.373450 3.880822 2.145214 3.387167 3.580354 5.988239 7.510604 0.000000 5.588880 2.845186 5.598905 3.395826 5.371436 4.074217 6.725931 6.074071 2.410244 3.887468 4.618435 2.667149 4.983892 4.327226 4.246790 3.414245 5.550483 4.890300 5.518858 2.150409 3.880113 4.104998 2.155234 1.080283 3.415490 4.297907 4.736015 6.300781 6.263903 4.961050 0.000000 8.127944 5.622368 5.267294 5.613945 6.429180 4.264988 6.629775 4.670261 3.902741 2.432590 4.573646 2.683013 5.609059 4.858707 5.616565 3.402408 6.887107 6.893465 7.451855 3.870471 2.149108 5.359963 2.154157 3.414187 1.080320 3.936700 5.404616 7.589609 8.492721 2.484181 4.302495 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:-2.3594,-3.5103,.6693;-.2476,.8383,2.6218;-1.6223,2.5597,-.7553;.656,-2.8919,.0904;-.4036,-3.4058,-1.7398;.9886,-1.7435,-1.7169;-2.8066,3.3353,-.3892;-.9878,2.7346,-2.0608;4.2,-1.3112,.9516;4.876,-.2292,-.7959;-.444,2.9562,.4213;4.0853,-.4072,.1273;-1.9365,.8153,-.5048;-.9763,-.0859,-.9544;-1.0777,-1.4254,-.5947;.7339,2.1615,.425;-3.0233,.41,.2627;-2.1736,-1.8419,.1754;-3.1493,-.9358,.5827;.9318,1.1272,1.3585;1.6896,2.3632,-.5746;.0347,-2.3649,-.9935;2.9396,.5036,.2451;2.0347,.2937,1.2795;2.7927,1.5312,-.681;-.1431,.2445,-1.5576;-.905,3.0253,1.3279;-3.756,1.1241,.6155;-3.9914,-1.2779,1.1693;1.5434,3.1689,-1.2804;2.1723,-.5146,1.9828;3.5221,1.6781,-1.4642; 0.2030155 0.1910863 0.1277298 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= 1.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.64D-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= 634 634 634 634 634 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43527493849 -2528.43527493860 -0.000000000110 -2528.43527494 2 2.521496675932e+03 -1.187090728860e+04 3.870219100024e+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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1.31140 1.31304 1.33210 1.35139 1.36934 1.38337 1.40116 1.41199 1.42633 1.43610 1.45672 1.47079 1.47738 1.49054 1.49704 1.50004 1.51749 1.52131 1.52782 1.53008 1.53742 1.54769 1.55754 1.56781 1.57187 1.57750 1.59209 1.59562 1.60705 1.61505 1.62127 1.63519 1.64369 1.67049 1.67725 1.68501 1.69304 1.70379 1.71489 1.72602 1.74394 1.74467 1.76451 1.77107 1.77812 1.79082 1.80507 1.82185 1.82438 1.85970 1.87219 1.87364 1.88750 1.88866 1.90094 1.90453 1.91520 1.93529 1.94450 1.94616 1.95437 1.96373 1.96798 1.98003 1.99009 1.99633 1.99985 2.02259 2.03351 2.03878 2.05029 2.05769 2.06935 2.08995 2.11550 2.12366 2.14834 2.18162 2.19479 2.20713 2.23879 2.24211 2.25567 2.27476 2.28511 2.29888 2.30793 2.31761 2.33236 2.34559 2.35347 2.39718 2.41528 2.43996 2.45007 2.46106 2.47468 2.48700 2.54304 2.55153 2.55822 2.56366 2.58124 2.60479 2.63956 2.65998 2.67537 2.69309 2.70802 2.72110 2.72667 2.74573 2.75025 2.75753 2.76304 2.77018 2.77058 2.78048 2.78765 2.79595 2.80807 2.80889 2.81555 2.81801 2.82430 2.83599 2.84707 2.85605 2.86469 2.86875 2.87973 2.88798 2.90024 2.91198 2.92401 2.93137 2.94864 2.96740 2.97333 2.98541 2.99094 3.01375 3.04609 3.07509 3.08648 3.10778 3.12158 3.13755 3.15116 3.16879 3.18661 3.23970 3.25555 3.27916 3.29681 3.34477 3.34519 3.36417 3.37997 3.43801 3.47892 3.49419 3.51215 3.54409 3.55819 3.56843 3.58220 3.66990 3.67773 3.69928 3.73339 3.73514 3.73818 3.75838 3.76547 3.77082 3.77952 3.80580 3.82502 3.82868 3.85357 3.89197 3.89941 3.91965 3.95726 4.00780 4.07826 4.09274 4.10181 4.15270 4.15742 4.16172 4.19972 4.32169 4.51930 4.68870 4.70076 4.80775 4.81355 4.86484 4.91455 4.94000 4.98012 5.00394 5.03264 5.06264 5.07039 5.09190 5.11155 5.14016 5.16013 5.30226 5.72844 6.24069 6.32661 6.38392 6.38490 6.40749 6.42704 6.45264 6.50292 6.72706 6.77784 8.18126 9.79687 9.84434 17.36888 17.43233 17.56297 23.45519 23.54203 23.60047 23.88035 23.90369 23.92672 23.93972 24.00163 24.00658 24.06192 24.07282 24.14204 24.15518 25.86705 26.10325 26.18874 26.30712 26.72655 26.86298 35.38496 35.54384 49.86376 49.87768 49.90547 49.98246 66.74741 66.77373 66.82959 189.29907 215.79527 215.85248 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 0.518663 -0.229212 0.675117 -0.037455 -0.045010 -0.110137 -0.172391 -0.271813 -0.081808 -0.072196 -0.259970 -0.172930 -0.071741 -0.228323 -0.829267 -0.957274 -0.106561 0.667214 -0.712006 1.966643 -0.471528 0.172511 0.209611 -0.488233 -0.458507 0.206662 0.343239 0.208288 0.206310 0.191590 0.210257 0.200253 -0.00000 -4.2944 1.5859 4.1953 6.2095 -181.1537 -184.9451 -165.6291 25.9127 -9.0507 7.4871 -3.9111 -7.7025 11.6135 25.9127 -9.0507 7.4871 -169.2486 -72.1268 6.3027 51.2140 4.1113 26.0549 5.3202 -18.6137 30.4316 -16.7545 -5728.5510 -4624.1298 -1480.2470 304.9624 -66.9564 161.3995 78.1837 -48.7687 61.5701 -1726.7449 -1076.2844 -1004.9774 24.7394 -103.9111 12.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-26T00:00:00.000 0 Wavefunction flusulfamide CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.4352749 RMSD=7.809e-10 Dipole=-1.2294717,-1.2036907,-1.734297 Quadrupole=-5.1295531,-4.0888119,9.218365,-18.1827499,8.9995212,5.4511473 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -2.1415617958 2.9808362232 -2.2324373273 0 0.4145046004 -1.5631230329 -2.2560925549 0 -1.733207177 -2.3459650662 1.0653415901 0 0.6444872552 2.7962348284 -0.8133035653 0 -0.8346700391 3.7281424013 0.4829610841 0 0.5324401154 2.2453076132 1.2795085866 0 -2.7862875577 -3.285599381 0.6828234842 0 -1.4365130923 -2.0878036842 2.4734215263 0 4.3024878559 1.3215796966 -0.3187041442 0 4.5375302743 0.8440925764 1.7784841264 0 -0.2998341387 -2.9687495997 0.3668574107 0 3.9957386088 0.6861794383 0.6872541884 0 -1.9887286327 -0.7776999299 0.2409923946 0 -1.1742126383 0.2879294321 0.6116224963 0 -1.1938094283 1.4552897409 -0.1439521149 0 0.8374963169 -2.1175616978 0.3997699767 0 -2.8572570124 -0.6974387228 -0.8422985353 0 -2.0706355809 1.5447769557 -1.2351659135 0 -2.9105682328 0.4853436761 -1.5685848549 0 1.2506310255 -1.3824902393 -0.7268268683 0 1.5206602593 -1.947282072 1.6070543881 0 -0.219592132 2.5549815167 0.2034412407 0 2.9202746709 -0.3081298975 0.583862618 0 2.2946994766 -0.4765949927 -0.6462733117 0 2.5582056246 -1.0348532557 1.7134048581 0 -0.5118067125 0.2118903709 1.4617173036 0 -0.5243036464 -3.3315905139 -0.5590121286 0 -3.4762267171 -1.5386169432 -1.1261198813 0 -3.5857589961 0.5766315036 -2.4088525072 0 1.2117323042 -2.525314343 2.4667167395 0 2.5947530943 0.1040748763 -1.5063903568 0 3.0746403075 -0.8923506305 2.6515303904 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.1416,2.9808,-2.2324;.4145,-1.5631,-2.2561;-1.7332,-2.346,1.0653;.6445,2.7962,-.8133;-.8347,3.7281,.483;.5324,2.2453,1.2795;-2.7863,-3.2856,.6828;-1.4365,-2.0878,2.4734;4.3025,1.3216,-.3187;4.5375,.8441,1.7785;-.2998,-2.9688,.3669;3.9957,.6862,.6873;-1.9887,-.7777,.241;-1.1742,.2879,.6116;-1.1938,1.4553,-.144;.8375,-2.1176,.3998;-2.8573,-.6974,-.8423;-2.0706,1.5448,-1.2352;-2.9106,.4853,-1.5686;1.2506,-1.3825,-.7268;1.5207,-1.9473,1.6071;-.2196,2.555,.2034;2.9203,-.3081,.5839;2.2947,-.4766,-.6463;2.5582,-1.0349,1.7134;-.5118,.2119,1.4617;-.5243,-3.3316,-.559;-3.4762,-1.5386,-1.1261;-3.5858,.5766,-2.4089;1.2117,-2.5253,2.4667;2.5948,.1041,-1.5064;3.0746,-.8924,2.6515; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flusulfamide CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 2950.7923757969 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 -0.0499786006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.213598 0.000000 6.278289 4.032051 0.000000 3.132106 4.597666 5.968665 0.000000 3.104806 6.087721 6.167764 2.176387 0.000000 4.474936 5.197935 5.124335 2.167011 2.168473 0.000000 6.941371 4.674315 1.462262 7.141241 7.282948 6.477725 0.000000 6.952216 5.105865 1.461973 6.243954 6.176518 4.906940 2.542213 0.000000 6.923964 5.214537 7.196949 3.974947 5.729276 4.197716 8.513512 7.235744 0.000000 8.078579 6.250747 7.071576 5.067939 6.233511 4.272368 8.478982 6.690900 2.163663 0.000000 6.748768 3.060381 1.711812 5.959830 6.719218 5.358358 2.526396 2.550631 6.329162 6.319062 0.000000 7.173319 5.152464 6.492894 4.234961 5.712103 3.843967 7.859448 6.355685 1.228731 1.228518 5.649169 0.000000 4.501978 3.553569 1.790055 4.562716 4.657576 4.071042 2.668497 2.646706 6.655797 6.898271 2.769279 6.177050 0.000000 4.034376 3.764865 2.730519 3.410232 3.459322 2.681430 3.920965 3.029720 5.650503 5.856184 3.380888 5.185819 1.391535 0.000000 2.754505 4.019779 4.025280 2.371814 2.384924 2.372827 5.069080 4.411696 5.500700 6.075984 4.542273 5.311670 2.401317 1.390686 0.000000 6.465057 2.745893 2.665271 5.064997 6.080733 4.461124 3.817884 3.077667 4.934578 4.935838 1.420959 4.232978 3.131771 3.142967 4.145733 0.000000 3.996800 3.667785 2.760474 4.946596 5.043108 4.965065 3.004931 3.865958 7.457381 7.995480 3.627854 7.156639 1.390792 2.432586 2.808734 4.148576 0.000000 1.749813 4.108194 4.532556 3.019273 3.040831 3.686507 5.246273 5.229854 6.442548 7.296636 5.106284 6.421354 2.753117 2.407045 1.402704 4.954086 2.408454 0.000000 2.694356 3.965475 4.042284 4.306865 4.362790 4.802439 4.393666 5.013157 7.368152 8.173478 4.742640 7.268165 2.391576 2.794138 2.432619 4.969660 1.388995 1.392499 0.000000 5.728215 1.752253 3.611571 4.223344 5.650720 4.207386 4.680347 4.237900 4.097852 4.694461 2.473117 3.716804 3.434515 3.234442 3.790518 1.407207 4.166218 4.456244 4.638204 0.000000 7.241541 4.036714 3.322658 5.396922 6.246728 4.319916 4.603813 3.084674 4.704526 4.113717 2.428103 3.729231 3.943331 3.639972 4.691680 1.397585 5.169874 5.759349 5.969769 2.416383 0.000000 3.131904 4.838406 5.201267 1.355952 1.353794 1.348841 6.397665 5.309347 4.716262 5.295103 5.526730 4.636325 3.773330 2.493479 1.509670 4.794647 4.316142 2.552737 3.829469 4.304723 5.026827 0.000000 6.661158 3.989892 5.102890 4.094919 5.513736 3.564508 6.437388 5.071417 2.319718 2.317381 4.182713 1.468320 4.943316 4.137739 4.534871 2.765122 5.963671 5.625950 6.265889 2.379047 2.385930 4.266250 0.000000 5.843814 2.703182 4.759013 3.669130 5.361711 3.771332 5.955958 5.123518 2.715133 3.557240 3.737496 2.454358 4.384708 3.768309 4.019229 2.431135 5.160412 4.846534 5.373155 1.384635 2.799918 4.029160 1.390309 0.000000 7.333706 4.542184 4.533787 4.972304 5.975929 3.879619 5.889954 4.200489 3.567179 2.729908 3.704259 2.466058 4.786307 4.110307 4.871160 2.420482 5.997725 6.064217 6.556672 2.790221 1.385762 4.783625 1.391074 2.439092 0.000000 4.895911 4.222657 2.862090 3.632020 3.664182 2.293128 4.244099 2.677166 5.251547 5.098610 3.370478 4.598120 2.156561 1.080382 2.142275 2.893907 3.411232 3.388173 3.874476 3.230783 2.968850 2.675579 3.580535 3.576886 3.323055 0.000000 6.727749 2.624675 2.251984 6.243475 7.142959 5.966461 2.580861 3.402174 6.708775 6.965801 1.019448 6.174661 3.050722 3.859235 4.851261 2.060977 3.530110 5.160163 4.613294 2.641505 3.284818 5.943561 4.723621 4.013152 4.465506 4.079186 0.000000 4.840529 4.051571 2.914178 5.989080 6.107841 6.014528 2.607727 4.173576 8.327127 8.850668 3.789951 8.004268 2.158852 3.413984 3.890702 4.612128 1.082247 3.390412 2.147594 4.746261 5.710178 5.397310 6.734491 5.887422 6.688128 4.306851 3.500031 0.000000 2.810165 4.539162 4.903422 5.036606 5.085577 5.774777 5.011431 5.962807 8.194395 9.142929 5.574190 8.190054 3.377336 3.875845 3.409287 5.891708 2.146640 2.147195 1.081788 5.482521 6.969445 4.697768 7.215790 6.228625 7.572199 4.956161 5.297982 2.476222 0.000000 7.977739 4.885316 3.266296 6.276877 6.872319 4.962835 4.443475 2.684151 5.666563 4.784088 2.625048 4.607697 4.272114 4.128977 5.333613 2.139763 5.554042 6.406521 6.507003 3.392091 1.081007 5.742866 3.373450 3.880822 2.145214 3.387167 3.580354 5.988239 7.510604 0.000000 5.588880 2.845186 5.598905 3.395826 5.371436 4.074217 6.725931 6.074071 2.410244 3.887468 4.618435 2.667149 4.983892 4.327226 4.246790 3.414245 5.550483 4.890300 5.518858 2.150409 3.880113 4.104998 2.155234 1.080283 3.415490 4.297907 4.736015 6.300781 6.263903 4.961050 0.000000 8.127944 5.622368 5.267294 5.613945 6.429180 4.264988 6.629775 4.670261 3.902741 2.432590 4.573646 2.683013 5.609059 4.858707 5.616565 3.402408 6.887107 6.893465 7.451855 3.870471 2.149108 5.359963 2.154157 3.414187 1.080320 3.936700 5.404616 7.589609 8.492721 2.484181 4.302495 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:-2.3594,-3.5103,.6693;-.2476,.8383,2.6218;-1.6223,2.5597,-.7553;.656,-2.8919,.0904;-.4036,-3.4058,-1.7398;.9886,-1.7435,-1.7169;-2.8066,3.3353,-.3892;-.9878,2.7346,-2.0608;4.2,-1.3112,.9516;4.876,-.2292,-.7959;-.444,2.9562,.4213;4.0853,-.4072,.1273;-1.9365,.8153,-.5048;-.9763,-.0859,-.9544;-1.0777,-1.4254,-.5947;.7339,2.1615,.425;-3.0233,.41,.2627;-2.1736,-1.8419,.1754;-3.1493,-.9358,.5827;.9318,1.1272,1.3585;1.6896,2.3632,-.5746;.0347,-2.3649,-.9935;2.9396,.5036,.2451;2.0347,.2937,1.2795;2.7927,1.5312,-.681;-.1431,.2445,-1.5576;-.905,3.0253,1.3279;-3.756,1.1241,.6155;-3.9914,-1.2779,1.1693;1.5434,3.1689,-1.2804;2.1723,-.5146,1.9828;3.5221,1.6781,-1.4642; 0.2030155 0.1910863 0.1277298 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= 1.21D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.64D-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= 634 634 634 634 634 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43527493850 -2528.43527493832 0.000000000179 -2528.43527494 2 2.521496675932e+03 -1.187090728860e+04 3.870219100024e+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 3.5581 348.46 0.0828 0.000 102 105 -0.14999 103 105 -0.18016 104 105 0.65773 -2528.30451797 2 Singlet-A 3.7499 330.64 0.0792 0.000 100 105 0.31823 102 105 0.14056 103 105 0.58461 104 105 0.16616 3 Singlet-A 3.8175 324.78 0.0301 0.000 100 105 0.61270 103 105 -0.29368 104 105 -0.14311 4 Singlet-A 4.0198 308.43 0.1248 0.000 102 105 0.66837 103 105 -0.18230 104 105 0.10824 5 Singlet-A 4.4040 281.53 0.0063 0.000 93 105 -0.14862 94 105 -0.24235 95 105 -0.17913 97 105 0.22260 98 105 -0.32098 101 105 0.46850 6 Singlet-A 4.4370 279.43 0.0129 0.000 93 105 0.13935 94 105 0.22095 95 105 0.15399 97 105 -0.20862 98 105 0.27758 101 105 0.52277 7 Singlet-A 4.7039 263.58 0.0140 0.000 103 106 -0.11268 103 107 -0.12359 104 106 0.67255 8 Singlet-A 4.9227 251.86 0.0669 0.000 101 106 -0.23223 101 107 0.11007 102 107 -0.10347 103 106 0.52287 103 107 0.17964 104 106 0.17395 104 107 0.27021 9 Singlet-A 5.0836 243.89 0.0178 0.000 101 106 0.21618 102 106 0.47567 103 106 0.30778 103 107 -0.23709 104 107 -0.22503 10 Singlet-A 5.1559 240.47 0.0831 0.000 101 106 0.13403 101 107 -0.12494 102 106 0.11361 103 106 -0.11472 103 107 -0.24724 104 107 0.58807 PT15232.900S 2023-01-26T06:45:15.000 -101.57923 -101.57806 -89.10030 -24.73164 -24.72827 -24.72766 -19.18249 -19.18243 -19.15478 -19.15308 -14.57708 -14.38045 -10.45233 -10.27888 -10.27096 -10.26381 -10.25779 -10.24215 -10.23959 -10.22763 -10.22164 -10.22119 -10.21404 -10.21335 -10.20933 -9.49409 -9.49279 -8.16183 -7.25873 -7.25756 -7.24881 -7.24851 -7.24767 -7.24697 -6.12465 -6.12434 -6.12269 -1.33641 -1.25853 -1.24888 -1.24554 -1.15704 -1.08332 -1.04810 -0.98045 -0.93328 -0.91735 -0.88277 -0.87982 -0.82553 -0.81845 -0.79141 -0.77584 -0.73638 -0.72804 -0.69039 -0.66512 -0.65498 -0.64162 -0.62106 -0.61486 -0.61222 -0.59775 -0.58247 -0.56741 -0.56126 -0.55476 -0.54531 -0.53838 -0.52203 -0.51234 -0.50720 -0.49352 -0.49201 -0.48703 -0.47926 -0.47499 -0.46452 -0.45894 -0.44801 -0.44698 -0.43839 -0.43600 -0.43235 -0.42362 -0.42147 -0.40030 -0.39921 -0.38482 -0.37603 -0.36578 -0.36346 -0.35185 -0.35032 -0.34877 -0.34428 -0.34256 -0.33933 -0.33766 -0.32444 -0.30449 -0.28968 -0.28151 -0.27422 -0.12240 -0.07662 -0.06050 -0.04738 -0.03436 -0.01010 -0.00672 -0.00001 0.01460 0.01798 0.02205 0.03085 0.03459 0.03578 0.04224 0.04264 0.04722 0.05123 0.05742 0.06078 0.06309 0.06980 0.07040 0.07472 0.07828 0.08124 0.08159 0.08909 0.09259 0.09600 0.09889 0.10233 0.10746 0.10825 0.11352 0.11574 0.11765 0.12443 0.12515 0.13083 0.13349 0.13595 0.14005 0.14145 0.14553 0.14693 0.15642 0.15783 0.15957 0.16265 0.16286 0.16419 0.16811 0.17320 0.17833 0.17934 0.18213 0.18831 0.18903 0.19282 0.19621 0.20129 0.20280 0.20351 0.20803 0.21058 0.21413 0.21652 0.21842 0.22403 0.22492 0.22778 0.22903 0.23114 0.23518 0.23799 0.24020 0.24168 0.24387 0.24624 0.25008 0.25186 0.25719 0.25844 0.26060 0.26396 0.26793 0.26877 0.27254 0.27583 0.27901 0.28141 0.28543 0.28728 0.29347 0.29892 0.30058 0.30513 0.31165 0.31445 0.31701 0.32075 0.32694 0.32859 0.33345 0.33592 0.34041 0.34537 0.34830 0.35157 0.35342 0.35425 0.36035 0.36263 0.37065 0.37414 0.38342 0.38941 0.39206 0.39892 0.40533 0.40779 0.41125 0.42135 0.42675 0.43299 0.43845 0.44088 0.44655 0.45264 0.45691 0.46914 0.47495 0.47807 0.48029 0.48721 0.48917 0.49584 0.50384 0.51002 0.51208 0.51747 0.52327 0.52960 0.54046 0.54908 0.56127 0.56484 0.57089 0.57888 0.58114 0.58884 0.59960 0.60153 0.61213 0.61333 0.62147 0.63100 0.63419 0.63646 0.65087 0.65470 0.65964 0.66326 0.66760 0.67655 0.68607 0.68921 0.69214 0.70003 0.70259 0.71135 0.72037 0.72524 0.72854 0.74288 0.74473 0.75108 0.76427 0.78197 0.79310 0.79743 0.80624 0.82184 0.82693 0.83337 0.83945 0.84807 0.85222 0.85642 0.86450 0.86885 0.87807 0.88217 0.88439 0.89134 0.89324 0.90480 0.91297 0.91525 0.92218 0.92729 0.94374 0.94426 0.95009 0.95365 0.95774 0.96751 0.97829 0.98526 0.99142 1.00570 1.01144 1.01464 1.02134 1.02521 1.03233 1.04142 1.05448 1.05912 1.06666 1.07002 1.07136 1.07898 1.08888 1.10720 1.11129 1.11723 1.13200 1.14383 1.15015 1.15885 1.16060 1.17055 1.17554 1.18590 1.18872 1.19955 1.20253 1.20603 1.22766 1.23404 1.23552 1.24499 1.25367 1.26078 1.27373 1.28043 1.30099 1.31140 1.31304 1.33210 1.35139 1.36934 1.38337 1.40116 1.41199 1.42633 1.43610 1.45672 1.47079 1.47738 1.49054 1.49704 1.50004 1.51749 1.52131 1.52782 1.53008 1.53742 1.54769 1.55754 1.56781 1.57187 1.57750 1.59209 1.59562 1.60705 1.61505 1.62127 1.63519 1.64369 1.67049 1.67725 1.68501 1.69304 1.70379 1.71489 1.72602 1.74394 1.74467 1.76451 1.77107 1.77812 1.79082 1.80507 1.82185 1.82438 1.85970 1.87219 1.87364 1.88750 1.88866 1.90094 1.90453 1.91520 1.93529 1.94450 1.94616 1.95437 1.96373 1.96798 1.98003 1.99009 1.99633 1.99985 2.02259 2.03351 2.03878 2.05029 2.05769 2.06935 2.08995 2.11550 2.12366 2.14834 2.18162 2.19479 2.20713 2.23879 2.24211 2.25567 2.27476 2.28511 2.29888 2.30793 2.31761 2.33236 2.34559 2.35347 2.39718 2.41528 2.43996 2.45007 2.46106 2.47468 2.48700 2.54304 2.55153 2.55822 2.56366 2.58124 2.60479 2.63956 2.65998 2.67537 2.69309 2.70802 2.72110 2.72667 2.74573 2.75025 2.75753 2.76304 2.77018 2.77058 2.78048 2.78765 2.79595 2.80807 2.80889 2.81555 2.81801 2.82430 2.83599 2.84707 2.85605 2.86469 2.86875 2.87973 2.88798 2.90024 2.91198 2.92401 2.93137 2.94864 2.96740 2.97333 2.98541 2.99094 3.01375 3.04609 3.07509 3.08648 3.10778 3.12158 3.13755 3.15116 3.16879 3.18661 3.23970 3.25555 3.27916 3.29681 3.34477 3.34519 3.36417 3.37997 3.43801 3.47892 3.49419 3.51215 3.54409 3.55819 3.56843 3.58220 3.66990 3.67773 3.69928 3.73339 3.73514 3.73818 3.75838 3.76547 3.77082 3.77952 3.80580 3.82502 3.82868 3.85357 3.89197 3.89941 3.91965 3.95726 4.00780 4.07826 4.09274 4.10181 4.15270 4.15742 4.16172 4.19972 4.32169 4.51930 4.68870 4.70076 4.80775 4.81355 4.86484 4.91455 4.94000 4.98012 5.00394 5.03264 5.06264 5.07039 5.09190 5.11155 5.14016 5.16013 5.30226 5.72844 6.24069 6.32661 6.38392 6.38490 6.40749 6.42704 6.45264 6.50292 6.72706 6.77784 8.18126 9.79687 9.84434 17.36888 17.43233 17.56297 23.45519 23.54203 23.60047 23.88035 23.90369 23.92672 23.93972 24.00163 24.00658 24.06192 24.07282 24.14204 24.15518 25.86705 26.10325 26.18874 26.30712 26.72655 26.86298 35.38496 35.54384 49.86376 49.87768 49.90547 49.98246 66.74741 66.77373 66.82959 189.29907 215.79527 215.85248 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 0.518663 -0.229212 0.675117 -0.037455 -0.045010 -0.110137 -0.172391 -0.271813 -0.081808 -0.072196 -0.259970 -0.172930 -0.071741 -0.228323 -0.829267 -0.957274 -0.106561 0.667214 -0.712006 1.966643 -0.471528 0.172511 0.209611 -0.488233 -0.458507 0.206662 0.343239 0.208288 0.206310 0.191590 0.210257 0.200253 -0.00000 -4.2944 1.5859 4.1953 6.2095 -181.1537 -184.9451 -165.6291 25.9127 -9.0507 7.4871 -3.9111 -7.7025 11.6135 25.9127 -9.0507 7.4871 -169.2486 -72.1268 6.3027 51.2140 4.1113 26.0549 5.3202 -18.6137 30.4316 -16.7545 -5728.5510 -4624.1298 -1480.2470 304.9624 -66.9564 161.3995 78.1837 -48.7687 61.5701 -1726.7449 -1076.2844 -1004.9774 24.7394 -103.9111 12.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-26T00:00:00.000 0 Electronic spectrum flusulfamide CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.4352749 RMSD=7.459e-10 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -2.1415617958 2.9808362232 -2.2324373273 0 0.4145046004 -1.5631230329 -2.2560925549 0 -1.733207177 -2.3459650662 1.0653415901 0 0.6444872552 2.7962348284 -0.8133035653 0 -0.8346700391 3.7281424013 0.4829610841 0 0.5324401154 2.2453076132 1.2795085866 0 -2.7862875577 -3.285599381 0.6828234842 0 -1.4365130923 -2.0878036842 2.4734215263 0 4.3024878559 1.3215796966 -0.3187041442 0 4.5375302743 0.8440925764 1.7784841264 0 -0.2998341387 -2.9687495997 0.3668574107 0 3.9957386088 0.6861794383 0.6872541884 0 -1.9887286327 -0.7776999299 0.2409923946 0 -1.1742126383 0.2879294321 0.6116224963 0 -1.1938094283 1.4552897409 -0.1439521149 0 0.8374963169 -2.1175616978 0.3997699767 0 -2.8572570124 -0.6974387228 -0.8422985353 0 -2.0706355809 1.5447769557 -1.2351659135 0 -2.9105682328 0.4853436761 -1.5685848549 0 1.2506310255 -1.3824902393 -0.7268268683 0 1.5206602593 -1.947282072 1.6070543881 0 -0.219592132 2.5549815167 0.2034412407 0 2.9202746709 -0.3081298975 0.583862618 0 2.2946994766 -0.4765949927 -0.6462733117 0 2.5582056246 -1.0348532557 1.7134048581 0 -0.5118067125 0.2118903709 1.4617173036 0 -0.5243036464 -3.3315905139 -0.5590121286 0 -3.4762267171 -1.5386169432 -1.1261198813 0 -3.5857589961 0.5766315036 -2.4088525072 0 1.2117323042 -2.525314343 2.4667167395 0 2.5947530943 0.1040748763 -1.5063903568 0 3.0746403075 -0.8923506305 2.6515303904 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.1416,2.9808,-2.2324;.4145,-1.5631,-2.2561;-1.7332,-2.346,1.0653;.6445,2.7962,-.8133;-.8347,3.7281,.483;.5324,2.2453,1.2795;-2.7863,-3.2856,.6828;-1.4365,-2.0878,2.4734;4.3025,1.3216,-.3187;4.5375,.8441,1.7785;-.2998,-2.9688,.3669;3.9957,.6862,.6873;-1.9887,-.7777,.241;-1.1742,.2879,.6116;-1.1938,1.4553,-.144;.8375,-2.1176,.3998;-2.8573,-.6974,-.8423;-2.0706,1.5448,-1.2352;-2.9106,.4853,-1.5686;1.2506,-1.3825,-.7268;1.5207,-1.9473,1.6071;-.2196,2.555,.2034;2.9203,-.3081,.5839;2.2947,-.4766,-.6463;2.5582,-1.0349,1.7134;-.5118,.2119,1.4617;-.5243,-3.3316,-.559;-3.4762,-1.5386,-1.1261;-3.5858,.5766,-2.4089;1.2117,-2.5253,2.4667;2.5948,.1041,-1.5064;3.0746,-.8924,2.6515; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusulfamide CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 2950.7923757969 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 -0.0499786006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.213598 0.000000 6.278289 4.032051 0.000000 3.132106 4.597666 5.968665 0.000000 3.104806 6.087721 6.167764 2.176387 0.000000 4.474936 5.197935 5.124335 2.167011 2.168473 0.000000 6.941371 4.674315 1.462262 7.141241 7.282948 6.477725 0.000000 6.952216 5.105865 1.461973 6.243954 6.176518 4.906940 2.542213 0.000000 6.923964 5.214537 7.196949 3.974947 5.729276 4.197716 8.513512 7.235744 0.000000 8.078579 6.250747 7.071576 5.067939 6.233511 4.272368 8.478982 6.690900 2.163663 0.000000 6.748768 3.060381 1.711812 5.959830 6.719218 5.358358 2.526396 2.550631 6.329162 6.319062 0.000000 7.173319 5.152464 6.492894 4.234961 5.712103 3.843967 7.859448 6.355685 1.228731 1.228518 5.649169 0.000000 4.501978 3.553569 1.790055 4.562716 4.657576 4.071042 2.668497 2.646706 6.655797 6.898271 2.769279 6.177050 0.000000 4.034376 3.764865 2.730519 3.410232 3.459322 2.681430 3.920965 3.029720 5.650503 5.856184 3.380888 5.185819 1.391535 0.000000 2.754505 4.019779 4.025280 2.371814 2.384924 2.372827 5.069080 4.411696 5.500700 6.075984 4.542273 5.311670 2.401317 1.390686 0.000000 6.465057 2.745893 2.665271 5.064997 6.080733 4.461124 3.817884 3.077667 4.934578 4.935838 1.420959 4.232978 3.131771 3.142967 4.145733 0.000000 3.996800 3.667785 2.760474 4.946596 5.043108 4.965065 3.004931 3.865958 7.457381 7.995480 3.627854 7.156639 1.390792 2.432586 2.808734 4.148576 0.000000 1.749813 4.108194 4.532556 3.019273 3.040831 3.686507 5.246273 5.229854 6.442548 7.296636 5.106284 6.421354 2.753117 2.407045 1.402704 4.954086 2.408454 0.000000 2.694356 3.965475 4.042284 4.306865 4.362790 4.802439 4.393666 5.013157 7.368152 8.173478 4.742640 7.268165 2.391576 2.794138 2.432619 4.969660 1.388995 1.392499 0.000000 5.728215 1.752253 3.611571 4.223344 5.650720 4.207386 4.680347 4.237900 4.097852 4.694461 2.473117 3.716804 3.434515 3.234442 3.790518 1.407207 4.166218 4.456244 4.638204 0.000000 7.241541 4.036714 3.322658 5.396922 6.246728 4.319916 4.603813 3.084674 4.704526 4.113717 2.428103 3.729231 3.943331 3.639972 4.691680 1.397585 5.169874 5.759349 5.969769 2.416383 0.000000 3.131904 4.838406 5.201267 1.355952 1.353794 1.348841 6.397665 5.309347 4.716262 5.295103 5.526730 4.636325 3.773330 2.493479 1.509670 4.794647 4.316142 2.552737 3.829469 4.304723 5.026827 0.000000 6.661158 3.989892 5.102890 4.094919 5.513736 3.564508 6.437388 5.071417 2.319718 2.317381 4.182713 1.468320 4.943316 4.137739 4.534871 2.765122 5.963671 5.625950 6.265889 2.379047 2.385930 4.266250 0.000000 5.843814 2.703182 4.759013 3.669130 5.361711 3.771332 5.955958 5.123518 2.715133 3.557240 3.737496 2.454358 4.384708 3.768309 4.019229 2.431135 5.160412 4.846534 5.373155 1.384635 2.799918 4.029160 1.390309 0.000000 7.333706 4.542184 4.533787 4.972304 5.975929 3.879619 5.889954 4.200489 3.567179 2.729908 3.704259 2.466058 4.786307 4.110307 4.871160 2.420482 5.997725 6.064217 6.556672 2.790221 1.385762 4.783625 1.391074 2.439092 0.000000 4.895911 4.222657 2.862090 3.632020 3.664182 2.293128 4.244099 2.677166 5.251547 5.098610 3.370478 4.598120 2.156561 1.080382 2.142275 2.893907 3.411232 3.388173 3.874476 3.230783 2.968850 2.675579 3.580535 3.576886 3.323055 0.000000 6.727749 2.624675 2.251984 6.243475 7.142959 5.966461 2.580861 3.402174 6.708775 6.965801 1.019448 6.174661 3.050722 3.859235 4.851261 2.060977 3.530110 5.160163 4.613294 2.641505 3.284818 5.943561 4.723621 4.013152 4.465506 4.079186 0.000000 4.840529 4.051571 2.914178 5.989080 6.107841 6.014528 2.607727 4.173576 8.327127 8.850668 3.789951 8.004268 2.158852 3.413984 3.890702 4.612128 1.082247 3.390412 2.147594 4.746261 5.710178 5.397310 6.734491 5.887422 6.688128 4.306851 3.500031 0.000000 2.810165 4.539162 4.903422 5.036606 5.085577 5.774777 5.011431 5.962807 8.194395 9.142929 5.574190 8.190054 3.377336 3.875845 3.409287 5.891708 2.146640 2.147195 1.081788 5.482521 6.969445 4.697768 7.215790 6.228625 7.572199 4.956161 5.297982 2.476222 0.000000 7.977739 4.885316 3.266296 6.276877 6.872319 4.962835 4.443475 2.684151 5.666563 4.784088 2.625048 4.607697 4.272114 4.128977 5.333613 2.139763 5.554042 6.406521 6.507003 3.392091 1.081007 5.742866 3.373450 3.880822 2.145214 3.387167 3.580354 5.988239 7.510604 0.000000 5.588880 2.845186 5.598905 3.395826 5.371436 4.074217 6.725931 6.074071 2.410244 3.887468 4.618435 2.667149 4.983892 4.327226 4.246790 3.414245 5.550483 4.890300 5.518858 2.150409 3.880113 4.104998 2.155234 1.080283 3.415490 4.297907 4.736015 6.300781 6.263903 4.961050 0.000000 8.127944 5.622368 5.267294 5.613945 6.429180 4.264988 6.629775 4.670261 3.902741 2.432590 4.573646 2.683013 5.609059 4.858707 5.616565 3.402408 6.887107 6.893465 7.451855 3.870471 2.149108 5.359963 2.154157 3.414187 1.080320 3.936700 5.404616 7.589609 8.492721 2.484181 4.302495 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:-2.3594,-3.5103,.6693;-.2476,.8383,2.6218;-1.6223,2.5597,-.7553;.656,-2.8919,.0904;-.4036,-3.4058,-1.7398;.9886,-1.7435,-1.7169;-2.8066,3.3353,-.3892;-.9878,2.7346,-2.0608;4.2,-1.3112,.9516;4.876,-.2292,-.7959;-.444,2.9562,.4213;4.0853,-.4072,.1273;-1.9365,.8153,-.5048;-.9763,-.0859,-.9544;-1.0777,-1.4254,-.5947;.7339,2.1615,.425;-3.0233,.41,.2627;-2.1736,-1.8419,.1754;-3.1493,-.9358,.5827;.9318,1.1272,1.3585;1.6896,2.3632,-.5746;.0347,-2.3649,-.9935;2.9396,.5036,.2451;2.0347,.2937,1.2795;2.7927,1.5312,-.681;-.1431,.2445,-1.5576;-.905,3.0253,1.3279;-3.756,1.1241,.6155;-3.9914,-1.2779,1.1693;1.5434,3.1689,-1.2804;2.1723,-.5146,1.9828;3.5221,1.6781,-1.4642; 0.2030155 0.1910863 0.1277298 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= 1.00D-06 NBF= 1062 NBsUse= 1056 1.00D-06 EigRej= 8.95D-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= 1190 1190 1190 1190 1190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43755680413 -2528.50722217965 -0.069665375520 -2528.57264579050 -0.065423610850 -2528.57859112273 -0.005945332236 -2528.57885393702 -0.000262814287 -2528.57887880585 -0.000024868824 -2528.57888279834 -0.000003992490 -2528.57888305928 -0.000000260942 -2528.57888308933 -0.000000030051 -2528.57888309133 -0.000000001998 -2528.57888309227 -0.000000000941 -2528.57888309169 0.000000000579 -2528.57888309170 -0.000000000007 -2528.57888309 13 2.520881657491e+03 -1.187166919883e+04 3.871452420544e+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. PT19471.900S 2023-01-26T07:25:53.000 -101.57642 -101.57518 -89.07935 -24.72887 -24.72572 -24.72506 -19.18059 -19.18052 -19.15198 -19.15007 -14.57397 -14.37739 -10.44652 -10.27540 -10.26744 -10.26062 -10.25445 -10.23716 -10.23545 -10.22369 -10.21823 -10.21799 -10.21135 -10.21013 -10.20631 -9.49142 -9.49008 -8.13474 -7.25533 -7.25408 -7.24657 -7.24620 -7.24537 -7.24465 -6.09851 -6.09697 -6.09662 -1.32986 -1.25205 -1.24370 -1.24053 -1.14139 -1.07759 -1.03623 -0.97447 -0.92869 -0.91264 -0.87884 -0.87522 -0.82101 -0.81434 -0.78650 -0.77276 -0.73158 -0.72366 -0.68447 -0.66079 -0.65135 -0.63721 -0.61740 -0.61082 -0.60806 -0.59172 -0.57960 -0.56345 -0.55835 -0.54907 -0.54223 -0.53291 -0.51772 -0.50770 -0.50270 -0.49102 -0.48908 -0.48171 -0.47661 -0.47199 -0.46172 -0.45684 -0.44572 -0.44400 -0.43536 -0.43376 -0.43070 -0.42112 -0.41809 -0.39762 -0.39595 -0.38296 -0.37439 -0.36441 -0.36211 -0.34999 -0.34865 -0.34717 -0.34307 -0.34085 -0.33747 -0.33592 -0.32290 -0.30250 -0.28799 -0.27962 -0.27236 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0.98336 0.98580 0.99679 1.00323 1.00603 1.01640 1.02084 1.02415 1.03018 1.03470 1.03864 1.04730 1.04774 1.05102 1.05754 1.06548 1.06685 1.07316 1.07523 1.07942 1.08163 1.08602 1.09328 1.10106 1.10943 1.11176 1.11605 1.12120 1.12637 1.13019 1.13481 1.13821 1.14608 1.15174 1.15267 1.15790 1.16526 1.17066 1.17418 1.17684 1.18399 1.18555 1.19486 1.19922 1.20243 1.20434 1.20651 1.21002 1.21974 1.22051 1.22706 1.23717 1.24437 1.24531 1.25226 1.25363 1.25741 1.26048 1.26592 1.27219 1.27612 1.27799 1.28639 1.28723 1.29018 1.29485 1.29912 1.30569 1.31178 1.31604 1.32233 1.32414 1.33269 1.33587 1.33731 1.34137 1.34676 1.35010 1.35773 1.35877 1.36981 1.37236 1.37698 1.37950 1.38378 1.39018 1.39161 1.39813 1.40335 1.41042 1.41206 1.42304 1.42938 1.43163 1.43237 1.44187 1.44518 1.45016 1.45780 1.46315 1.46681 1.47099 1.47566 1.48553 1.48968 1.49627 1.50196 1.50576 1.51300 1.51537 1.52606 1.52749 1.53958 1.54054 1.54610 1.55646 1.56650 1.57349 1.57661 1.58168 1.58834 1.59181 1.59841 1.60626 1.60910 1.61962 1.62872 1.63683 1.63964 1.64537 1.66080 1.66511 1.66991 1.67754 1.67954 1.68805 1.69176 1.69407 1.70786 1.71217 1.71573 1.72679 1.73953 1.74895 1.75181 1.75785 1.76199 1.77187 1.79566 1.80672 1.81740 1.82279 1.83324 1.83654 1.84838 1.85067 1.86240 1.87293 1.88078 1.88952 1.90452 1.91362 1.92503 1.92692 1.93386 1.94338 1.95429 1.97083 1.98002 1.98305 1.98994 1.99716 2.00777 2.01588 2.02509 2.02774 2.03152 2.03936 2.05608 2.06248 2.07515 2.07886 2.09060 2.09658 2.10372 2.11208 2.12028 2.12977 2.13388 2.14722 2.15825 2.16551 2.16947 2.17450 2.17914 2.18630 2.19595 2.21434 2.22548 2.23712 2.24384 2.24648 2.26545 2.27859 2.28625 2.28955 2.29686 2.30062 2.31495 2.32143 2.34543 2.35590 2.35861 2.37030 2.37285 2.37819 2.38809 2.39422 2.40224 2.40670 2.41656 2.42419 2.42618 2.43186 2.46196 2.47057 2.48149 2.48417 2.50280 2.51344 2.53442 2.53888 2.55409 2.57618 2.58678 2.59941 2.61139 2.62634 2.63652 2.64388 2.66607 2.67171 2.67648 2.68388 2.69437 2.70464 2.70962 2.72636 2.73482 2.75135 2.76106 2.76801 2.78281 2.80016 2.80427 2.80778 2.82777 2.83956 2.84207 2.84878 2.86044 2.86554 2.87322 2.88338 2.89541 2.90224 2.90748 2.91534 2.92415 2.93580 2.93992 2.94415 2.95562 2.97543 2.98476 2.99013 3.00998 3.01980 3.02822 3.06078 3.06525 3.07048 3.07915 3.09777 3.11187 3.11850 3.13668 3.14670 3.15021 3.15758 3.16973 3.19021 3.19141 3.19752 3.20035 3.20841 3.21537 3.22208 3.23089 3.25042 3.25926 3.26802 3.27324 3.28041 3.29198 3.30722 3.31851 3.32067 3.32755 3.33442 3.34350 3.34780 3.36319 3.37606 3.38041 3.38913 3.39770 3.40372 3.40775 3.42092 3.43000 3.44089 3.45001 3.45527 3.45846 3.47350 3.48193 3.48634 3.50034 3.51687 3.52187 3.52449 3.52808 3.54682 3.55200 3.56314 3.57683 3.58322 3.58620 3.59315 3.59815 3.60682 3.60920 3.61715 3.62097 3.62733 3.63187 3.64233 3.65376 3.66582 3.67484 3.68541 3.69005 3.69818 3.70541 3.70714 3.71228 3.72868 3.73887 3.75684 3.76286 3.77860 3.78407 3.79476 3.79924 3.81727 3.82999 3.84170 3.84980 3.86282 3.87754 3.88738 3.90995 3.92976 3.94523 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5.73992 5.75434 5.81421 5.83620 5.85269 5.86095 5.91450 5.93299 5.95685 5.96270 5.99512 6.01761 6.11095 6.11913 6.15331 6.24175 6.28081 6.34267 6.40911 6.42533 6.47018 6.48836 6.50172 6.53375 6.53425 6.54847 6.55542 6.55928 6.58602 6.58856 6.59826 6.60137 6.61853 6.63157 6.65374 6.66579 6.71094 6.72463 6.75212 6.76282 6.80403 6.83453 6.85902 6.87089 6.90472 6.93159 6.97746 7.04669 7.09255 7.10481 7.12194 7.13226 7.14970 7.16321 7.16730 7.18404 7.20022 7.22075 7.23146 7.26261 7.27022 7.29678 7.30226 7.31631 7.33371 7.33535 7.34824 7.35918 7.37999 7.39468 7.41721 7.42450 7.43377 7.44918 7.46148 7.46968 7.47278 7.47685 7.51078 7.52664 7.54350 7.60207 7.61407 7.62553 7.64655 7.64919 7.68051 7.70000 7.71984 7.81887 7.82811 7.84192 7.85290 7.87435 7.89124 7.90925 7.93949 7.94837 7.95352 7.96008 7.97020 8.02170 8.04032 8.05799 8.07937 8.10931 8.25747 8.26493 8.28028 8.30417 8.36866 8.39698 8.43687 8.44908 8.46426 8.55999 8.94409 9.08887 9.14547 9.18664 9.34363 9.35864 10.08246 10.13327 10.30811 10.34454 10.36836 10.45808 10.60195 10.73666 10.94351 11.13116 11.20390 11.26055 14.28133 14.29398 14.32553 14.33806 14.34497 14.35009 14.36411 14.39236 14.44145 14.45575 14.48251 14.51351 14.57047 14.58652 14.64092 14.65313 14.77363 14.85422 14.96436 15.41595 17.85686 17.96173 18.26621 19.28443 19.28627 19.32084 19.34935 19.35872 19.36370 19.37211 19.38050 19.40400 19.44272 19.46355 19.46579 19.62401 19.84382 19.87553 23.92973 24.06044 24.41553 24.89910 24.91008 24.94781 24.99233 25.32728 25.33089 25.38805 25.42198 25.76588 25.77847 26.15321 26.43698 27.11169 27.16991 28.36719 28.59392 35.93686 36.12249 50.06683 50.17845 50.33020 50.50193 66.98137 67.02885 67.05779 190.20308 216.09593 216.16212 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 -0.432421 -0.962339 0.759599 -0.414085 -0.427297 -0.502481 -0.545053 -0.587250 -0.444812 -0.431338 -0.770983 -0.087765 0.682173 -0.098645 -0.754189 0.532815 -0.207239 0.836762 -0.550626 1.828687 0.008429 1.525844 1.056635 -0.752074 -0.600165 0.158291 0.264741 0.181023 0.171279 0.172295 0.196374 0.193816 -0.00000 -4.2033 1.7035 4.0738 6.0963 -179.8756 -182.6411 -164.1604 25.1238 -8.8125 7.4025 -4.3165 -7.0821 11.3986 25.1238 -8.8125 7.4025 -166.6696 -66.9537 4.3833 49.6425 5.5061 24.4411 5.8809 -17.8227 29.4668 -17.2748 -5683.6277 -4573.5233 -1468.1998 287.0088 -67.4780 147.1975 79.9647 -46.0864 59.0429 -1709.1758 -1069.1635 -994.9349 24.3451 -98.9101 10.8261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-26T00:00:00.000 0 Single Point flusulfamideCONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.5788831 RMSD=4.972e-09 Dipole=-1.2060794,-1.2312784,-1.6679242 Quadrupole=-5.3465806,-3.6371925,8.9837731,-17.6863398,8.6455462,5.3128391 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -2.1415617958 2.9808362232 -2.2324373273 0 0.4145046004 -1.5631230329 -2.2560925549 0 -1.733207177 -2.3459650662 1.0653415901 0 0.6444872552 2.7962348284 -0.8133035653 0 -0.8346700391 3.7281424013 0.4829610841 0 0.5324401154 2.2453076132 1.2795085866 0 -2.7862875577 -3.285599381 0.6828234842 0 -1.4365130923 -2.0878036842 2.4734215263 0 4.3024878559 1.3215796966 -0.3187041442 0 4.5375302743 0.8440925764 1.7784841264 0 -0.2998341387 -2.9687495997 0.3668574107 0 3.9957386088 0.6861794383 0.6872541884 0 -1.9887286327 -0.7776999299 0.2409923946 0 -1.1742126383 0.2879294321 0.6116224963 0 -1.1938094283 1.4552897409 -0.1439521149 0 0.8374963169 -2.1175616978 0.3997699767 0 -2.8572570124 -0.6974387228 -0.8422985353 0 -2.0706355809 1.5447769557 -1.2351659135 0 -2.9105682328 0.4853436761 -1.5685848549 0 1.2506310255 -1.3824902393 -0.7268268683 0 1.5206602593 -1.947282072 1.6070543881 0 -0.219592132 2.5549815167 0.2034412407 0 2.9202746709 -0.3081298975 0.583862618 0 2.2946994766 -0.4765949927 -0.6462733117 0 2.5582056246 -1.0348532557 1.7134048581 0 -0.5118067125 0.2118903709 1.4617173036 0 -0.5243036464 -3.3315905139 -0.5590121286 0 -3.4762267171 -1.5386169432 -1.1261198813 0 -3.5857589961 0.5766315036 -2.4088525072 0 1.2117323042 -2.525314343 2.4667167395 0 2.5947530943 0.1040748763 -1.5063903568 0 3.0746403075 -0.8923506305 2.6515303904