Gaussian 16 GINC-CIBELES2-330 APULGAR Optimization triafamone CONF13 water EM64L-G16RevC.01 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 680 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13F3N4O5S)] C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 393.2338095999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2039,1.5208,.9653;3.2552,1.2707,-1.1764;.8648,3.7556,2.0395;2.5419,2.5183,1.3968;.4524,.7298,2.1546;-1.1083,2.0574,.6651;.1254,-2.6256,1.8822;-4.0771,-.1893,.6032;-2.0019,-1.6465,-3.1087;.7176,.6597,-.338;-.9088,-1.7583,-1.1773;-1.9787,-1.062,.805;-3.0995,-.8907,-1.2599;1.7896,-.2519,-.1758;1.5955,-1.5028,.4164;3.0646,.0759,-.6126;.3535,1.1439,-1.6769;1.3279,2.973,1.0532;2.6729,-2.3649,.5927;.2633,-1.9242,.9094;4.1341,-.7847,-.4797;3.9307,-2.0114,.1334;-.9559,-1.5333,.1148;-3.0175,-.7283,.0544;-2.0315,-1.4198,-1.8186;-4.0836,.051,2.0131;-3.1328,-1.2847,-3.9045;-.7272,1.1898,-1.7795;.7308,.4305,-2.4034;.7744,2.1238,-1.9004;1.3626,3.5179,.1076;2.5217,-3.3269,1.0637;5.1123,-.4894,-.8361;4.7614,-2.6929,.2533;-3.991,-.8774,2.5751;-5.0469,.5058,2.226;-3.2875,.7362,2.3017;-2.8672,-1.5487,-4.9238;-3.3307,-.2149,-3.8487;-4.0227,-1.8378,-3.6073; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880233/Gau-12575.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880233/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides #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 triafamone CONF13 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 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4498 1.449 1.6443 1.8385 1.3347 1.3415 1.3411 1.2072 1.3094 1.4303 1.3103 1.4294 1.4165 1.4696 1.3125 1.3365 1.3208 1.3243 1.3268 1.3163 1.3975 1.3871 1.3911 1.4818 1.3792 1.0865 1.0858 1.0896 1.0919 1.3849 1.0817 1.5068 1.3863 1.0821 1.0811 1.0892 1.0863 1.0893 1.086 1.0893 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.8161 108.11 106.6744 108.22 105.7266 105.1018 119.0762 119.1116 118.864 118.1718 120.2566 113.5012 113.6473 114.7997 121.2992 120.4944 118.2051 120.0599 121.3611 118.5474 118.4117 119.246 122.3419 110.267 107.8778 112.7912 108.0693 109.0828 108.6263 106.5535 107.3331 111.8505 108.7739 110.8882 111.2422 120.2074 119.8709 119.8967 122.415 118.9018 118.5675 118.7486 119.9255 121.3177 120.3864 120.0047 119.6087 127.1176 116.4631 116.3305 120.0615 114.5516 125.3869 114.1819 120.3816 125.4337 111.4119 105.5153 111.3152 109.3402 109.7149 109.439 105.5134 111.3317 111.471 109.3472 109.416 109.6584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 -29.4453 169.1356 -163.2025 35.3784 84.1917 -77.2274 -70.4405 45.9501 168.2313 60.5613 176.9518 -60.767 174.9191 -68.6904 53.5908 1.0127 -178.9411 -62.0853 179.357 60.7321 -178.0726 1.3564 178.9681 60.4456 -62.3531 77.5535 -102.8689 -121.4238 58.1537 -59.3495 -177.1583 62.871 139.499 21.6902 -98.2805 2.047 178.4726 -179.6103 0.9943 -3.9324 179.6379 -176.8397 3.1087 179.3427 -0.6083 179.0077 -1.6316 -178.4187 -0.4935 1.9943 179.9195 0.544 -179.6899 -179.8656 -0.0995 -2.6568 179.163 179.3601 1.1799 -146.1152 37.8416 31.8406 -144.2027 178.6255 -0.3468 -1.1387 179.889 1.3977 -178.6967 179.5774 -0.517 -127.9948 48.8255 48.1899 -134.9898 0.4831 -179.423 179.4405 -0.4656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 707 A 680 A 1090 707 3057.5020963558 40 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= 680 RedAO= T EigKep= 1.18D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.40D-07 NBFU= 678 Berny optimization. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00307 0.00699 0.01165 0.01299 0.01406 0.01596 0.01725 0.01892 0.02102 0.02246 0.02276 0.02282 0.02314 0.02329 0.02395 0.02593 0.02689 0.02723 0.02838 0.02868 0.03046 0.03544 0.03993 0.04510 0.05958 0.06112 0.06279 0.07254 0.07886 0.08347 0.08952 0.09327 0.10221 0.10234 0.10798 0.10811 0.13480 0.14616 0.15922 0.15984 0.15990 0.15999 0.16000 0.16001 0.16007 0.16018 0.16031 0.16070 0.16082 0.16216 0.18145 0.21839 0.22135 0.22311 0.23213 0.23594 0.23963 0.24471 0.24771 0.24903 0.24941 0.24972 0.24996 0.25000 0.25000 0.25018 0.25433 0.25530 0.25943 0.27627 0.28255 0.28868 0.31746 0.34273 0.34665 0.34791 0.34889 0.34906 0.34918 0.35036 0.35131 0.35225 0.35260 0.35311 0.35358 0.35751 0.35791 0.35868 0.39003 0.40774 0.41057 0.42678 0.43203 0.43818 0.46405 0.48057 0.48460 0.49225 0.54266 0.54791 0.56055 0.57001 0.57304 0.59412 0.60829 0.62253 0.63187 0.64320 0.64657 0.76142 0.91633 0.96313 1.01145 -1.04985250e-07 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 R34 R35 R36 R37 R38 R39 R40 R41 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D75 D76 D77 D78 D79 2.76140 2.76059 3.14868 3.55785 2.55812 2.55551 2.55299 2.30125 2.50553 2.74306 2.50660 2.74007 2.70257 2.80801 2.49987 2.54664 2.51968 2.52165 2.53084 2.50583 2.65640 2.63019 2.64260 2.81217 2.61416 2.05561 2.05535 2.06087 2.06076 2.62853 2.04552 2.87067 2.63331 2.04629 2.04613 2.05924 2.05477 2.05892 2.05477 2.05988 2.05966 2.11809 1.88928 1.86875 1.87988 1.84534 1.84501 2.07167 2.07446 2.06683 2.04708 2.08603 1.98155 1.98050 1.99694 2.11472 2.10616 2.06224 2.09127 2.12419 2.06767 2.06200 2.08018 2.14091 1.90244 1.86512 1.95574 1.90008 1.92721 1.91156 1.87484 1.88041 1.92707 1.89628 1.93998 1.94289 2.10116 2.07714 2.10444 2.13887 2.07793 2.06462 2.06940 2.08384 2.12979 2.10073 2.09547 2.08698 2.21696 2.02710 2.03853 2.09643 1.99238 2.19437 1.98677 2.10333 2.19301 1.92518 1.82650 1.92190 1.92764 1.93041 1.92981 1.82758 1.92370 1.92570 1.92793 1.92818 1.92855 -0.60365 2.96640 -2.92285 0.64720 1.39384 -1.31931 -1.28893 0.75114 2.87624 0.99214 3.03221 -1.12588 2.98266 -1.26045 0.86465 0.03756 -3.10117 -1.09631 3.11347 1.03916 -3.12494 0.00430 3.14129 1.06768 -1.06699 1.43285 -1.69586 -2.14694 1.00754 -0.98523 -3.03600 1.15324 2.58969 0.53893 -1.55501 0.03436 3.13750 -3.12566 0.02904 -0.08059 3.09968 -3.06614 0.07223 3.11836 -0.02018 3.12031 -0.03520 -3.10119 0.05106 0.02783 -3.10310 0.00395 3.13085 -3.12514 0.00176 -0.03910 3.13448 3.09218 -0.01743 -2.61382 0.59231 0.53829 -2.53876 3.10659 -0.01670 -0.02016 3.13974 0.02047 -3.11889 3.12958 -0.00978 -2.16497 0.94223 0.91439 -2.26160 0.00888 -3.13494 3.13166 -0.01216 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 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 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00028 0.00003 0.00028 0.00003 0.00016 0.00021 0.00026 0.00011 0.00016 0.00022 0.00021 0.00026 0.00032 -0.00004 -0.00006 0.00010 0.00009 0.00010 -0.00001 -0.00006 -0.00005 -0.00006 -0.00006 -0.00037 -0.00012 -0.00011 0.00014 0.00041 0.00038 0.00036 0.00018 0.00015 0.00013 -0.00014 -0.00006 0.00010 0.00015 0.00009 0.00001 -0.00006 -0.00004 0.00007 0.00005 -0.00006 -0.00011 0.00010 0.00024 -0.00014 0.00000 0.00010 -0.00022 0.00034 0.00002 0.00013 0.00014 -0.00001 -0.00000 0.00033 0.00038 0.00047 0.00052 -0.00021 -0.00018 0.00011 0.00014 0.00001 -0.00012 -0.00000 -0.00013 -0.00030 -0.00023 -0.00034 -0.00028 -0.00013 0.00000 -0.00016 -0.00003 0.00001 -0.00002 -0.00012 -0.00011 -0.00006 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00004 0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00008 0.00006 0.00012 0.00002 0.00006 -0.00021 -0.00002 -0.00002 0.00005 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00015 -0.00012 -0.00003 0.00000 0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00005 -0.00000 -0.00001 -0.00011 0.00003 0.00003 -0.00002 0.00009 0.00011 -0.00008 0.00005 -0.00014 0.00003 -0.00005 0.00002 -0.00001 0.00006 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00006 -0.00001 0.00008 0.00001 0.00004 -0.00002 -0.00007 0.00006 -0.00000 -0.00005 0.00001 -0.00005 -0.00010 0.00004 -0.00005 0.00008 0.00009 0.00009 0.00022 -0.00013 -0.00007 -0.00006 -0.00007 0.00004 -0.00016 0.00014 -0.00007 0.00002 0.00012 0.00009 -0.00008 0.00002 -0.00002 -0.00009 -0.00020 -0.00021 0.00016 -0.00002 0.00008 0.00000 0.00009 0.00005 -0.00004 0.00029 -0.00010 -0.00022 -0.00027 -0.00001 -0.00006 0.00011 0.00035 -0.00009 0.00014 -0.00007 -0.00009 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 -0.00008 0.00006 0.00009 -0.00018 -0.00015 0.00004 0.00009 0.00006 0.00011 -0.00010 -0.00019 -0.00004 -0.00013 0.00009 0.00003 0.00006 0.00001 0.00002 0.00003 -0.00013 -0.00008 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00000 0.00006 -0.00006 0.00004 0.00003 -0.00001 0.00002 0.00009 0.00002 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00004 -0.00012 0.00010 0.00009 -0.00000 0.00002 -0.00009 -0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00037 0.00004 0.00034 0.00001 0.00037 0.00004 0.00019 0.00018 0.00019 0.00017 0.00016 0.00016 0.00022 0.00021 0.00022 -0.00001 -0.00010 0.00018 0.00018 0.00019 0.00020 -0.00019 -0.00012 -0.00013 -0.00013 -0.00032 -0.00028 0.00003 0.00007 0.00043 0.00050 0.00045 0.00010 0.00017 0.00011 -0.00023 -0.00026 -0.00011 0.00031 0.00007 0.00009 -0.00005 0.00006 0.00012 0.00001 0.00024 -0.00021 -0.00011 -0.00002 -0.00015 -0.00006 0.00021 0.00013 0.00025 0.00017 0.00005 0.00004 -0.00004 -0.00004 0.00037 0.00034 0.00046 0.00043 -0.00016 -0.00009 -0.00007 -0.00001 0.00005 -0.00003 0.00005 -0.00002 -0.00040 -0.00043 -0.00038 -0.00041 -0.00004 0.00003 -0.00010 -0.00003 2.76143 2.76062 3.14855 3.55777 2.55812 2.55552 2.55297 2.30126 2.50554 2.74305 2.50660 2.74007 2.70258 2.80800 2.49988 2.54661 2.51970 2.52165 2.53082 2.50583 2.65637 2.63021 2.64260 2.81219 2.61416 2.05562 2.05535 2.06087 2.06076 2.62853 2.04551 2.87065 2.63330 2.04630 2.04613 2.05924 2.05478 2.05893 2.05477 2.05988 2.05966 2.11811 1.88923 1.86876 1.87993 1.84527 1.84505 2.07170 2.07445 2.06685 2.04717 2.08605 1.98155 1.98051 1.99695 2.11476 2.10613 2.06222 2.09130 2.12419 2.06765 2.06202 2.08016 2.14091 1.90246 1.86512 1.95574 1.90001 1.92721 1.91160 1.87472 1.88051 1.92716 1.89627 1.94000 1.94280 2.10116 2.07711 2.10447 2.13886 2.07798 2.06458 2.06941 2.08385 2.12977 2.10072 2.09550 2.08696 2.21695 2.02709 2.03855 2.09646 1.99237 2.19436 1.98676 2.10334 2.19301 1.92520 1.82650 1.92189 1.92764 1.93041 1.92981 1.82757 1.92371 1.92569 1.92793 1.92818 1.92855 -0.60328 2.96643 -2.92251 0.64721 1.39421 -1.31927 -1.28874 0.75132 2.87642 0.99231 3.03237 -1.12571 2.98288 -1.26024 0.86487 0.03755 -3.10127 -1.09613 3.11365 1.03934 -3.12473 0.00410 3.14117 1.06756 -1.06712 1.43253 -1.69614 -2.14691 1.00761 -0.98480 -3.03549 1.15369 2.58979 0.53910 -1.55490 0.03413 3.13724 -3.12577 0.02935 -0.08052 3.09977 -3.06619 0.07229 3.11847 -0.02017 3.12055 -0.03540 -3.10131 0.05104 0.02768 -3.10316 0.00417 3.13098 -3.12489 0.00193 -0.03904 3.13453 3.09214 -0.01747 -2.61346 0.59266 0.53875 -2.53833 3.10644 -0.01679 -0.02023 3.13973 0.02052 -3.11891 3.12963 -0.00980 -2.16537 0.94180 0.91401 -2.26201 0.00884 -3.13490 3.13156 -0.01218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.001569 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.760439e-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 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4613 1.4608 1.6662 1.8827 1.3537 1.3523 1.351 1.2178 1.3259 1.4516 1.3264 1.45 1.4301 1.4859 1.3229 1.3476 1.3334 1.3344 1.3393 1.326 1.4057 1.3918 1.3984 1.4881 1.3834 1.0878 1.0876 1.0906 1.0905 1.391 1.0824 1.5191 1.3935 1.0829 1.0828 1.0897 1.0873 1.0895 1.0873 1.09 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3578 108.2476 107.0718 107.7089 105.7301 105.7112 118.6981 118.858 118.4206 117.2893 119.5206 113.5342 113.4745 114.4165 121.1643 120.6743 118.1575 119.821 121.7074 118.4689 118.1441 119.1853 122.6653 109.0016 106.8632 112.0558 108.8665 110.4208 109.5243 107.4204 107.7395 110.4128 108.6486 111.1528 111.3195 120.3875 119.0113 120.5755 122.5481 119.0567 118.2939 118.5679 119.3954 122.028 120.3632 120.0618 119.575 127.0222 116.1443 116.7994 120.1166 114.155 125.7281 113.8333 120.5122 125.6503 110.3046 104.651 110.1169 110.4459 110.6044 110.5698 104.7127 110.2197 110.3344 110.462 110.4765 110.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 -34.5863 169.962 -167.4667 37.0816 79.861 -75.5907 -73.8504 43.0371 164.7961 56.8454 173.733 -64.508 170.8939 -72.2185 49.5405 2.152 -177.6839 -62.8139 178.3886 59.5392 -179.0457 0.2462 179.9825 61.1738 -61.1339 82.0963 -97.1656 -123.0104 57.7277 -56.4497 -173.9498 66.076 148.3786 30.8785 -89.0957 1.969 179.7656 -179.087 1.6638 -4.6174 177.5985 -175.6768 4.1387 178.6687 -1.1564 178.7806 -2.0166 -177.6853 2.9256 1.5947 -177.7944 0.2265 179.3847 -179.0571 0.1011 -2.24 179.5926 177.1688 -0.9986 -149.7611 33.9369 30.8418 -145.4602 177.9946 -0.9566 -1.1552 179.8936 1.1731 -178.699 179.3116 -0.5605 -124.0436 53.9857 52.3906 -129.5802 0.5087 -179.6186 179.4308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553565802 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 0 0 0 0 0 0 0 0 393.2338095999998 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6.249284 1.788627 0.000000 7.175115 8.267917 9.469282 9.454443 7.849766 6.623870 6.943572 4.548084 2.094930 6.270845 3.958095 4.939101 2.698531 6.941998 6.961616 7.932123 5.616405 8.682609 7.982255 6.252022 8.824911 8.842348 4.845841 3.969070 2.709852 5.977270 1.089923 4.928822 5.239889 6.464578 8.513751 8.246105 9.655619 9.693538 6.286489 6.412885 6.503899 1.788687 1.791138 0.000000 C14H13F3N4O5S 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0676;3.0003,-.8798,-1.8494;2.6535,3.5224,-.6071;3.5637,1.5406,-.3498;1.2274,1.5037,1.3638;-.1227,2.4494,-.5788;-.3244,-1.295,3.0298;-3.5958,1.8575,.651;-3.2185,-2.049,-1.6281;.6968,.0591,-.6531;-1.7652,-1.6351,.0262;-1.9748,.356,1.3083;-3.4586,-.0519,-.5066;1.4474,-1.0171,-.0839;1.0483,-1.6263,1.1184;2.6056,-1.4797,-.7018;.1729,-.0658,-2.038;2.5249,2.208,-.898;1.8295,-2.6438,1.6752;-.2018,-1.2272,1.8201;3.3695,-2.5088,-.1813;2.9745,-3.0887,1.0227;-1.3931,-.7982,.9807;-2.9801,.6932,.4982;-2.8284,-1.2055,-.6818;-3.1229,2.7663,1.6794;-4.3415,-1.6854,-2.4702;-.7607,.4873,-2.1146;-.029,-1.1214,-2.205;.8882,.2904,-2.7801;2.4741,2.0466,-1.9753;1.5134,-3.0992,2.6048;4.2606,-2.8279,-.7073;3.5639,-3.8913,1.448;-3.2392,2.3158,2.6647;-3.7589,3.6432,1.5851;-2.0809,3.0279,1.4979;-4.4595,-2.525,-3.151;-4.1172,-.774,-3.0245;-5.2401,-1.5541,-1.8674; 0.2467756 0.1615478 0.1336591 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= 698 698 698 698 698 MxSgAt= 40 MxSgA2= 40. 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= 680 RedAO= T EigKep= 1.33D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 702 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 6.60408264e-01 -1.53773781e+00 -3.12442766e+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 33 34 35 36 37 38 39 40 16 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000078651 0.000687221 -0.003700680 0.001618519 0.013172859 -0.005760768 -0.002784311 0.008947144 0.008726822 0.010905489 -0.002296860 0.001995273 0.000924100 -0.006467233 0.011480748 -0.012186015 0.004540438 -0.002624325 -0.001440631 -0.010635430 0.014173512 -0.012674846 0.005258931 -0.001444249 0.006595138 -0.004415605 -0.010820096 -0.002403791 -0.001315701 -0.001271392 0.008803492 -0.004497317 -0.006276893 -0.001393839 0.000972563 0.011489798 -0.010281202 0.003307895 -0.006952229 0.002695904 -0.003258570 -0.002528389 -0.001054688 -0.000972846 0.003315692 0.000488249 -0.007267620 0.002493162 -0.002549406 0.003832607 -0.009143733 0.000664604 0.005282458 -0.007124364 0.001378081 -0.004889077 0.001750655 0.003788322 0.004443800 -0.009320503 0.004999105 0.000931415 -0.001491862 0.003176836 -0.003317938 0.000811604 0.005160309 -0.003154148 0.004177275 0.003423006 -0.001263357 -0.000396204 -0.000510769 0.000366561 0.003153375 -0.001674176 0.002985469 0.012622842 -0.008922858 0.002449544 -0.008611191 -0.001622115 -0.000318831 0.001499141 0.000980222 -0.001658307 0.000211945 0.001720359 0.001067416 0.000989779 -0.000299634 -0.001177921 0.000001804 -0.001669095 -0.000081272 0.000597662 0.000031906 0.001349325 -0.000662633 0.001017222 -0.000786294 -0.000027417 0.000507583 -0.001687372 -0.001065069 -0.001441610 0.000474414 -0.001102128 0.001467972 0.000284474 -0.001577101 0.001484840 -0.000880609 -0.000979961 0.001016245 0.001176178 0.001510517 -0.000017170 -0.001188405 0.001879581 0.014173512 0.004946443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.57620932731 -1834.57621584148 -0.000006514175 -1834.57621566512 0.000000176360 -1834.57621595691 -0.000000291792 -1834.57621595995 -0.000000003040 -1834.57621596156 -0.000000001603 -1834.57621596160 -0.000000000040 -1834.57621596159 0.000000000005 -1834.57621596172 -0.000000000133 -1834.57621596 9 1.828873833386e+03 -1.037846233985e+04 3.684341873007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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) PT216586.600S 2022-06-15T04:33:51.000 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 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.699744 -0.133904 -0.085161 -0.052566 -0.052278 -0.085439 -0.241191 -0.171128 -0.116057 0.089595 0.027839 0.157856 -0.190826 -0.799634 0.302481 0.107831 -0.371043 -0.461831 0.362716 0.007189 -0.094615 -0.458239 -1.223733 0.197982 0.341703 -0.231109 -0.225526 0.235419 0.228903 0.226466 0.318831 0.179379 0.188303 0.186163 0.187938 0.191065 0.191325 0.190723 0.188821 0.186008 -0.00000 -89.09853 -24.73318 -24.73268 -24.71407 -19.18669 -19.18643 -19.15826 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33520 -10.38671 -10.32889 -10.32803 -10.30063 -10.28518 -10.28454 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12337 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11162 -1.08519 -1.05165 -1.02567 -0.98369 -0.92842 -0.91563 -0.88883 -0.80245 -0.78506 -0.77051 -0.75699 -0.74695 -0.72599 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61245 -0.59907 -0.59555 -0.59482 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52126 -0.51677 -0.49725 -0.49650 -0.49119 -0.48559 -0.48395 -0.47766 -0.47236 -0.47062 -0.45131 -0.44904 -0.44689 -0.44452 -0.43841 -0.43266 -0.42941 -0.42419 -0.41956 -0.41098 -0.39941 -0.39437 -0.38645 -0.38409 -0.38167 -0.37200 -0.36969 -0.36744 -0.36598 -0.35130 -0.33829 -0.31539 -0.30829 -0.30518 -0.30219 -0.29538 -0.28711 -0.27883 -0.27129 -0.09873 -0.05957 -0.04193 -0.03401 -0.00477 0.00542 0.00880 0.00924 0.01518 0.01594 0.02521 0.02881 0.02974 0.03471 0.03491 0.04007 0.04529 0.04668 0.04925 0.05833 0.06024 0.06260 0.06468 0.06926 0.07147 0.07593 0.07888 0.08557 0.08743 0.08890 0.09654 0.09822 0.10064 0.10238 0.10714 0.11108 0.11408 0.11617 0.11842 0.12356 0.12724 0.13010 0.13383 0.13690 0.14040 0.14209 0.14661 0.14871 0.14994 0.15346 0.15500 0.15559 0.15958 0.16438 0.16676 0.17247 0.17339 0.17785 0.17929 0.18261 0.18569 0.18793 0.19064 0.19207 0.19671 0.19942 0.20558 0.20882 0.21170 0.21476 0.21650 0.22026 0.22238 0.22532 0.22765 0.22992 0.23494 0.23550 0.23613 0.23973 0.24171 0.24977 0.25353 0.25610 0.25796 0.26152 0.26321 0.26840 0.27073 0.27193 0.27746 0.27880 0.28216 0.28338 0.28502 0.28972 0.29207 0.29617 0.29892 0.30247 0.30372 0.30771 0.30820 0.31004 0.31653 0.31838 0.32156 0.32346 0.32513 0.33267 0.33493 0.33619 0.33859 0.34312 0.34734 0.35238 0.35364 0.35589 0.36299 0.36879 0.36949 0.37430 0.37750 0.38106 0.38201 0.38795 0.39094 0.39329 0.39630 0.40319 0.40603 0.40905 0.41200 0.41765 0.42124 0.42748 0.43267 0.43610 0.43705 0.44444 0.44884 0.45283 0.45699 0.46050 0.46219 0.46648 0.46961 0.47671 0.47826 0.48517 0.48894 0.50267 0.50746 0.51961 0.52169 0.52691 0.53567 0.53755 0.55384 0.55615 0.56070 0.56968 0.57158 0.57605 0.58538 0.58680 0.60206 0.60394 0.60636 0.61238 0.62045 0.62751 0.62992 0.63913 0.64295 0.65270 0.66275 0.66620 0.67298 0.67581 0.68426 0.68859 0.69316 0.70233 0.71101 0.71282 0.71531 0.72532 0.72702 0.73692 0.74032 0.74403 0.75025 0.75641 0.76360 0.76892 0.77747 0.78306 0.78423 0.79394 0.79717 0.81133 0.81604 0.82175 0.82440 0.83221 0.83811 0.84713 0.85351 0.86136 0.87883 0.89333 0.90097 0.90898 0.91010 0.92177 0.92762 0.93513 0.94230 0.94617 0.96000 0.96672 0.96939 0.97619 0.98079 0.98590 0.99570 1.00188 1.01271 1.01701 1.02691 1.03312 1.03993 1.04636 1.05139 1.05264 1.06252 1.07511 1.07636 1.08381 1.09334 1.09670 1.10477 1.10869 1.11327 1.13347 1.14151 1.14907 1.15526 1.17451 1.17926 1.18981 1.19367 1.20548 1.21150 1.22549 1.23314 1.23667 1.24247 1.24722 1.25392 1.26269 1.27847 1.28922 1.30040 1.30165 1.30745 1.31427 1.33015 1.34046 1.34888 1.35369 1.36537 1.36962 1.37278 1.38307 1.38918 1.39867 1.40638 1.41904 1.42690 1.42963 1.44369 1.45017 1.45821 1.46488 1.47083 1.47415 1.49220 1.49480 1.50749 1.50964 1.51553 1.52601 1.53671 1.54274 1.54310 1.55494 1.55957 1.56666 1.57204 1.58481 1.59091 1.59823 1.60719 1.61163 1.61719 1.62600 1.62784 1.64642 1.65167 1.65233 1.67361 1.67534 1.68420 1.69294 1.69884 1.70748 1.72154 1.72714 1.73174 1.73736 1.74063 1.74860 1.75497 1.75726 1.77735 1.78747 1.80098 1.80474 1.81079 1.81496 1.82959 1.84205 1.84884 1.85756 1.86902 1.88006 1.88824 1.89709 1.90435 1.91159 1.92087 1.93022 1.94883 1.95254 1.96886 1.97814 1.98367 1.99793 2.01017 2.02388 2.02960 2.03971 2.04282 2.04777 2.06028 2.07397 2.09487 2.10940 2.11712 2.12394 2.12961 2.13651 2.14181 2.15584 2.18651 2.19268 2.19761 2.21268 2.21309 2.22378 2.23978 2.26518 2.29064 2.31779 2.35083 2.37203 2.39793 2.40103 2.40814 2.42855 2.43506 2.44282 2.45266 2.48420 2.50230 2.50630 2.51933 2.52113 2.53035 2.53997 2.54676 2.55365 2.56639 2.57582 2.59715 2.60696 2.62404 2.64074 2.65884 2.67867 2.69392 2.70496 2.70631 2.71045 2.71726 2.72428 2.73024 2.73788 2.74175 2.74939 2.75189 2.76645 2.77166 2.78168 2.79085 2.79755 2.80435 2.80659 2.81109 2.82243 2.83038 2.83743 2.84105 2.85364 2.85502 2.86327 2.86855 2.87783 2.88736 2.90772 2.92030 2.92842 2.94897 2.96620 2.98097 2.98743 3.00584 3.01870 3.03555 3.04703 3.06048 3.06750 3.07843 3.08523 3.11324 3.12396 3.14948 3.15508 3.17147 3.19021 3.20547 3.23346 3.24180 3.24311 3.28134 3.28984 3.32562 3.35613 3.36081 3.37246 3.40395 3.43444 3.45732 3.48120 3.52038 3.54954 3.57844 3.58645 3.60652 3.63897 3.66043 3.66892 3.70969 3.74254 3.74837 3.77573 3.78339 3.78788 3.79097 3.79356 3.80033 3.80505 3.81458 3.81716 3.82366 3.83147 3.86481 3.96104 3.96345 3.98286 3.98445 3.99228 3.99789 4.01118 4.02031 4.04316 4.06125 4.06668 4.10014 4.10222 4.11251 4.12628 4.13977 4.19561 4.30876 4.43240 4.44241 4.50355 4.51620 4.64927 4.83628 4.84139 4.90179 4.90956 4.94044 4.96198 5.02104 5.02904 5.06704 5.09572 5.10925 5.12234 5.17258 5.19134 5.21657 5.25531 5.30588 5.37853 5.41169 5.72734 5.77030 5.85449 6.31061 6.33513 6.35180 6.36464 6.40813 6.48318 6.52315 6.74675 6.77999 8.23756 17.42490 17.43731 17.54241 23.58162 23.61889 23.81323 23.82036 23.86714 23.91328 23.92049 23.92729 23.94049 23.96724 23.99042 24.03648 24.06506 24.16581 35.53756 35.57090 35.68554 35.69742 49.88004 49.91722 49.92871 49.97535 49.98764 66.74313 66.77580 66.81416 189.36601 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 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735348 -0.131336 -0.088351 -0.052457 -0.045634 -0.121457 -0.249364 -0.184045 -0.134351 0.084171 0.032712 0.166863 -0.164706 -0.701349 0.319864 0.037495 -0.349117 -0.464821 0.331697 -0.064691 -0.141620 -0.485029 -1.084533 0.149160 0.335954 -0.230597 -0.224523 0.229702 0.229394 0.226626 0.321598 0.182910 0.192572 0.189900 0.189994 0.193033 0.195890 0.192912 0.191526 0.188662 -0.00000 6.73754436e-01 -1.54769131e+00 -3.20477821e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7125 -3.9338 -8.1457 9.2066 -140.4591 -156.3995 -159.2845 -13.5774 -0.2302 1.1554 11.5886 -4.3518 -7.2368 -13.5774 -0.2302 1.1554 15.3110 9.4522 -109.7003 35.1866 -62.0016 -39.6394 -16.4619 22.3204 17.0984 -62.1359 -5450.7880 -3261.9121 -1929.5665 35.0753 73.9367 -208.4689 5.4431 44.9714 68.9104 -1257.0041 -1082.8446 -774.7713 98.7227 -27.4640 46.4328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.576216 4.541E-9 1.194E-5 14.1936074,-8.3230439,-5.8705635,-1.9859133,-1.0714455,-1.3420964 C01 [X(C14H13F3N4O5S1)] 1.3698054 0.8208917 -3.2511024 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0.000010081 -0.000005253 -0.000001044 -0.000000815 -0.000004252 -0.000010266 -0.000001609 0.000001527 0.000001551 -0.000001356 0.000003936 0.000012178 0.000005245 0.000001893 -0.000006065 0.000000900 0.000001173 0.000002818 -0.000001028 0.000001902 0.000002901 0.000002442 -0.000002054 -0.000002015 -0.000002677 -0.000001151 -0.000002773 -0.000002992 -0.000001896 -0.000000699 -0.000000114 -0.000001721 0.000003925 0.000003994 -0.000002466 0.000001393 0.000003293 -0.000001049 0.000001159 0.000000675 -0.000002003 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,1.5531,1.0277;3.169,1.3137,-1.1494;.9949,3.8757,1.9737;2.63,2.5105,1.4395;.4539,.7725,2.2396;-1.0925,2.1429,.7491;.1309,-2.7978,1.8335;-4.0571,-.117,.5796;-2.0208,-1.7119,-3.1497;.6405,.6209,-.286;-.9294,-1.8484,-1.1977;-1.9875,-1.1083,.7985;-3.1031,-.8875,-1.2915;1.7458,-.277,-.1539;1.5884,-1.5422,.4382;3.0138,.0877,-.5968;.2663,1.1284,-1.6315;1.4297,2.9912,1.0477;2.6979,-2.3785,.5971;.2596,-2.0319,.8954;4.1137,-.7429,-.4783;3.9479,-1.9852,.1308;-.9705,-1.6205,.1048;-3.0116,-.7234,.0345;-2.048,-1.4685,-1.846;-4.0388,.1573,2.0049;-3.1618,-1.3269,-3.9574;-.8086,1.2927,-1.6618;.5232,.3491,-2.3454;.7987,2.0456,-1.8859;1.4899,3.452,.0612;2.5629,-3.3472,1.0608;5.076,-.4059,-.8428;4.7991,-2.6458,.2377;-3.996,-.7742,2.5688;-4.9755,.675,2.1974;-3.191,.795,2.253;-2.8983,-1.6275,-4.9686;-3.312,-.2484,-3.9074;-4.0564,-1.8527,-3.6242; Gaussian 16 GINC-CIBELES2-330 APULGAR Optimization triafamone CONF13 water EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,1.5531,1.0277;3.169,1.3137,-1.1494;.9949,3.8757,1.9737;2.63,2.5105,1.4395;.4539,.7725,2.2396;-1.0925,2.1429,.7491;.1309,-2.7978,1.8335;-4.0571,-.117,.5796;-2.0208,-1.7119,-3.1497;.6405,.6209,-.286;-.9294,-1.8484,-1.1977;-1.9875,-1.1083,.7985;-3.1031,-.8875,-1.2915;1.7458,-.277,-.1539;1.5884,-1.5422,.4382;3.0138,.0877,-.5968;.2663,1.1284,-1.6315;1.4297,2.9912,1.0477;2.6979,-2.3785,.5971;.2596,-2.0319,.8954;4.1137,-.7429,-.4783;3.9479,-1.9852,.1308;-.9705,-1.6205,.1048;-3.0116,-.7234,.0345;-2.048,-1.4685,-1.846;-4.0389,.1573,2.0049;-3.1618,-1.3269,-3.9574;-.8086,1.2927,-1.6618;.5232,.3491,-2.3454;.7987,2.0456,-1.8859;1.4899,3.452,.0612;2.5629,-3.3472,1.0608;5.076,-.4059,-.8428;4.7991,-2.6458,.2377;-3.996,-.7742,2.5688;-4.9755,.675,2.1974;-3.191,.795,2.253;-2.8983,-1.6275,-4.9686;-3.312,-.2484,-3.9074;-4.0564,-1.8527,-3.6242; Optimization triafamone CONF13 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 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/triafamone/water/CONF13/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 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4613 1.4608 1.6662 1.8827 1.3537 1.3523 1.351 1.2178 1.3259 1.4516 1.3264 1.45 1.4301 1.4859 1.3229 1.3476 1.3334 1.3344 1.3393 1.326 1.4057 1.3918 1.3984 1.4881 1.3834 1.0878 1.0876 1.0906 1.0905 1.391 1.0824 1.5191 1.3935 1.0829 1.0828 1.0897 1.0873 1.0895 1.0873 1.09 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.3578 108.2476 107.0718 107.7089 105.7301 105.7112 118.6981 118.858 118.4206 117.2893 119.5206 113.5342 113.4745 114.4165 121.1643 120.6743 118.1575 119.821 121.7074 118.4689 118.1441 119.1853 122.6653 109.0016 106.8632 112.0558 108.8665 110.4208 109.5243 107.4204 107.7395 110.4128 108.6486 111.1528 111.3195 120.3875 119.0113 120.5755 122.5481 119.0567 118.2939 118.5679 119.3954 122.028 120.3632 120.0618 119.575 127.0222 116.1443 116.7994 120.1166 114.155 125.7281 113.8333 120.5122 125.6503 110.3046 104.651 110.1169 110.4459 110.6044 110.5698 104.7127 110.2197 110.3344 110.462 110.4765 110.4978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D75 D76 D77 D78 D79 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 -34.5863 169.962 -167.4667 37.0816 79.861 -75.5907 -73.8504 43.0371 164.7961 56.8454 173.733 -64.508 170.8939 -72.2185 49.5405 2.152 -177.6839 -62.8139 178.3886 59.5392 -179.0457 0.2462 179.9825 61.1738 -61.1339 82.0963 -97.1656 -123.0104 57.7277 -56.4497 -173.9498 66.076 148.3786 30.8785 -89.0957 1.969 179.7656 -179.087 1.6638 -4.6174 177.5985 -175.6768 4.1387 178.6687 -1.1564 178.7806 -2.0166 -177.6853 2.9256 1.5947 -177.7944 0.2265 179.3847 -179.0571 0.1011 -2.24 179.5926 177.1688 -0.9986 -149.7611 33.9369 30.8418 -145.4602 177.9946 -0.9566 -1.1552 179.8936 1.1731 -178.699 179.3116 -0.5605 -124.0436 53.9857 52.3906 -129.5802 0.5087 -179.6186 179.4308 -0.6964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00224 0.00478 0.00492 0.00510 0.00928 0.00982 0.01315 0.01445 0.01487 0.01558 0.01702 0.01781 0.01831 0.01910 0.02213 0.02366 0.02526 0.02790 0.02850 0.03360 0.03530 0.03973 0.04920 0.05749 0.05928 0.06077 0.06218 0.06493 0.07076 0.07547 0.08159 0.08203 0.08291 0.08308 0.08958 0.10115 0.10564 0.11566 0.11970 0.12154 0.12433 0.12506 0.12613 0.14086 0.15080 0.16165 0.16705 0.17561 0.17833 0.17973 0.18244 0.18554 0.18586 0.18653 0.18779 0.18842 0.18908 0.18980 0.19198 0.20093 0.20353 0.20905 0.21452 0.22410 0.22553 0.22754 0.23292 0.23890 0.24854 0.25915 0.27841 0.28594 0.29554 0.30743 0.31077 0.31244 0.32572 0.32899 0.33049 0.33705 0.34157 0.34238 0.34522 0.34622 0.34639 0.34710 0.34811 0.35430 0.35637 0.35677 0.35711 0.36055 0.36313 0.36595 0.37985 0.38692 0.40264 0.42161 0.43082 0.43483 0.44268 0.45734 0.47095 0.50891 0.51375 0.53417 0.55067 0.56835 0.57987 0.58414 0.63040 0.78721 0.84584 Angle between quadratic step and forces= 79.44 degrees. 1 2 0.00092055 0.00000056 0.00000039 0.00000002 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 R34 R35 R36 R37 R38 R39 R40 R41 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D75 D76 D77 D78 D79 2.76140 2.76059 3.14868 3.55785 2.55812 2.55551 2.55299 2.30125 2.50553 2.74306 2.50660 2.74007 2.70257 2.80801 2.49987 2.54664 2.51968 2.52165 2.53084 2.50583 2.65640 2.63019 2.64260 2.81217 2.61416 2.05561 2.05535 2.06087 2.06076 2.62853 2.04552 2.87067 2.63331 2.04629 2.04613 2.05924 2.05477 2.05892 2.05477 2.05988 2.05966 2.11809 1.88928 1.86875 1.87988 1.84534 1.84501 2.07167 2.07446 2.06683 2.04708 2.08603 1.98155 1.98050 1.99694 2.11472 2.10616 2.06224 2.09127 2.12419 2.06767 2.06200 2.08018 2.14091 1.90244 1.86512 1.95574 1.90008 1.92721 1.91156 1.87484 1.88041 1.92707 1.89628 1.93998 1.94289 2.10116 2.07714 2.10444 2.13887 2.07793 2.06462 2.06940 2.08384 2.12979 2.10073 2.09547 2.08698 2.21696 2.02710 2.03853 2.09643 1.99238 2.19437 1.98677 2.10333 2.19301 1.92518 1.82650 1.92190 1.92764 1.93041 1.92981 1.82758 1.92370 1.92570 1.92793 1.92818 1.92855 -0.60365 2.96640 -2.92285 0.64720 1.39384 -1.31931 -1.28893 0.75114 2.87624 0.99214 3.03221 -1.12588 2.98266 -1.26045 0.86465 0.03756 -3.10117 -1.09631 3.11347 1.03916 -3.12494 0.00430 3.14129 1.06768 -1.06699 1.43285 -1.69586 -2.14694 1.00754 -0.98523 -3.03600 1.15324 2.58969 0.53893 -1.55501 0.03436 3.13750 -3.12566 0.02904 -0.08059 3.09968 -3.06614 0.07223 3.11836 -0.02018 3.12031 -0.03520 -3.10119 0.05106 0.02783 -3.10310 0.00395 3.13085 -3.12514 0.00176 -0.03910 3.13448 3.09218 -0.01743 -2.61382 0.59231 0.53829 -2.53876 3.10659 -0.01670 -0.02016 3.13974 0.02047 -3.11889 3.12958 -0.00978 -2.16497 0.94223 0.91439 -2.26160 0.00888 -3.13494 3.13166 -0.01216 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 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 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00028 -0.00022 -0.00003 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00003 0.00007 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00005 -0.00003 0.00001 0.00013 -0.00010 0.00006 0.00002 -0.00001 0.00012 0.00022 0.00001 0.00000 -0.00000 0.00001 0.00013 -0.00009 -0.00004 0.00004 0.00002 -0.00006 0.00005 -0.00004 -0.00000 0.00001 -0.00001 -0.00004 -0.00015 0.00004 0.00013 -0.00012 0.00017 0.00007 -0.00002 -0.00000 -0.00009 0.00001 -0.00006 0.00005 0.00002 0.00010 -0.00012 0.00003 -0.00000 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00066 -0.00018 0.00065 -0.00019 0.00068 -0.00015 0.00128 0.00128 0.00132 0.00116 0.00116 0.00120 0.00128 0.00128 0.00132 0.00002 -0.00009 0.00025 0.00025 0.00027 0.00009 -0.00018 -0.00015 -0.00017 -0.00017 -0.00089 -0.00095 0.00001 -0.00004 0.00139 0.00156 0.00143 0.00052 0.00069 0.00055 -0.00027 -0.00010 0.00005 0.00034 0.00004 -0.00013 0.00005 0.00017 0.00001 -0.00011 0.00014 -0.00017 -0.00011 -0.00006 -0.00006 -0.00002 0.00020 0.00023 0.00015 0.00018 -0.00007 -0.00008 -0.00011 -0.00012 0.00071 0.00068 0.00076 0.00073 -0.00013 -0.00007 -0.00016 -0.00010 0.00008 0.00006 0.00009 0.00007 -0.00081 -0.00067 -0.00079 -0.00064 0.00003 0.00005 -0.00004 -0.00002 0.00005 0.00004 -0.00028 -0.00022 -0.00003 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00003 0.00007 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00005 -0.00003 0.00001 0.00013 -0.00010 0.00006 0.00002 -0.00001 0.00012 0.00022 0.00001 0.00000 -0.00000 0.00001 0.00013 -0.00009 -0.00004 0.00004 0.00002 -0.00006 0.00005 -0.00004 -0.00000 0.00001 -0.00001 -0.00004 -0.00015 0.00004 0.00013 -0.00012 0.00017 0.00007 -0.00002 -0.00000 -0.00009 0.00001 -0.00006 0.00005 0.00002 0.00010 -0.00012 0.00003 -0.00000 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00066 -0.00018 0.00065 -0.00019 0.00068 -0.00015 0.00128 0.00128 0.00132 0.00116 0.00116 0.00120 0.00128 0.00128 0.00132 0.00002 -0.00009 0.00025 0.00025 0.00027 0.00009 -0.00018 -0.00015 -0.00017 -0.00017 -0.00089 -0.00095 0.00001 -0.00004 0.00139 0.00156 0.00143 0.00052 0.00069 0.00055 -0.00027 -0.00010 0.00005 0.00034 0.00004 -0.00013 0.00005 0.00017 0.00001 -0.00011 0.00014 -0.00017 -0.00011 -0.00006 -0.00006 -0.00002 0.00020 0.00023 0.00015 0.00018 -0.00007 -0.00008 -0.00011 -0.00012 0.00071 0.00068 0.00076 0.00073 -0.00013 -0.00007 -0.00016 -0.00010 0.00008 0.00006 0.00009 0.00007 -0.00081 -0.00067 -0.00079 -0.00064 0.00003 0.00005 -0.00004 -0.00002 2.76146 2.76063 3.14840 3.55763 2.55809 2.55556 2.55297 2.30122 2.50554 2.74307 2.50659 2.74009 2.70258 2.80801 2.49989 2.54660 2.51969 2.52166 2.53082 2.50583 2.65639 2.63022 2.64257 2.81224 2.61418 2.05563 2.05535 2.06085 2.06077 2.62855 2.04552 2.87070 2.63329 2.04630 2.04613 2.05924 2.05478 2.05893 2.05477 2.05988 2.05966 2.11804 1.88925 1.86876 1.88000 1.84523 1.84506 2.07170 2.07446 2.06695 2.04730 2.08603 1.98155 1.98050 1.99695 2.11484 2.10607 2.06220 2.09131 2.12421 2.06761 2.06205 2.08014 2.14091 1.90245 1.86510 1.95570 1.89993 1.92725 1.91169 1.87472 1.88058 1.92714 1.89626 1.93998 1.94280 2.10116 2.07708 2.10449 2.13889 2.07803 2.06449 2.06943 2.08384 2.12976 2.10070 2.09553 2.08696 2.21695 2.02708 2.03857 2.09645 1.99237 2.19436 1.98676 2.10334 2.19301 1.92520 1.82649 1.92187 1.92764 1.93043 1.92982 1.82756 1.92370 1.92567 1.92794 1.92818 1.92856 -0.60299 2.96622 -2.92220 0.64701 1.39452 -1.31946 -1.28765 0.75242 2.87756 0.99330 3.03337 -1.12468 2.98394 -1.25917 0.86597 0.03758 -3.10126 -1.09606 3.11372 1.03942 -3.12485 0.00412 3.14114 1.06752 -1.06716 1.43196 -1.69681 -2.14693 1.00750 -0.98384 -3.03444 1.15467 2.59021 0.53962 -1.55446 0.03410 3.13740 -3.12561 0.02937 -0.08055 3.09955 -3.06609 0.07240 3.11836 -0.02029 3.12045 -0.03536 -3.10130 0.05100 0.02777 -3.10311 0.00415 3.13108 -3.12499 0.00194 -0.03916 3.13441 3.09207 -0.01755 -2.61311 0.59299 0.53905 -2.53803 3.10646 -0.01676 -0.02032 3.13964 0.02056 -3.11882 3.12967 -0.00971 -2.16578 0.94156 0.91360 -2.26224 0.00890 -3.13489 3.13162 -0.01217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.004384 0.000920 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.398798e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3030.7130402303 40 40 40 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 -0.0552214804 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.677648 0.000000 2.626391 4.587333 0.000000 2.630556 2.902562 2.195977 0.000000 1.461272 4.375997 3.161214 2.897602 0.000000 1.460840 4.738336 2.976481 3.803715 2.547758 0.000000 4.425702 5.918790 6.730627 5.880380 3.607764 5.204138 0.000000 4.608490 7.566602 6.588475 7.236034 4.888371 3.731619 5.128190 0.000000 5.753943 6.331660 8.158682 7.779355 6.429617 5.560679 5.535407 4.538473 0.000000 1.666211 2.760203 3.978124 3.241282 2.536998 2.528065 4.054562 4.833379 4.552457 0.000000 4.222772 5.176732 6.821000 6.214822 4.538424 4.443788 3.348632 3.992432 2.240563 3.064851 0.000000 3.462004 6.020807 5.925910 5.901524 3.402170 3.372552 2.900530 2.305215 3.994130 3.327586 2.377387 0.000000 4.726838 6.648727 7.081188 7.202289 5.279822 4.170118 4.886070 2.237140 2.303007 4.159457 2.378549 2.379362 0.000000 2.662669 2.355242 4.726007 3.330314 2.915255 3.837556 3.593271 5.851236 5.022006 1.430139 3.273408 3.941470 5.017826 0.000000 3.437368 3.629756 5.662405 4.302524 3.144708 4.567650 2.376441 5.824340 5.091990 2.470222 3.018155 3.620073 5.042929 1.405706 0.000000 3.552714 1.353701 5.003211 3.188085 3.881610 4.785059 4.748017 7.171053 5.924771 2.452236 4.433783 5.328269 6.233029 1.391836 2.399949 0.000000 2.693429 2.948321 4.590856 4.114375 3.891953 2.922793 5.238303 5.013215 3.950049 1.485934 3.237225 3.998460 3.941154 2.519428 3.628234 3.114882 0.000000 1.882732 3.265921 1.352320 1.350983 2.700986 2.677689 5.984693 6.323358 7.186276 2.831941 5.833432 5.342785 6.407994 3.496411 4.576899 3.693799 3.464345 0.000000 4.670027 4.111530 6.626405 4.961509 4.202507 5.901905 2.879853 7.123496 6.062067 3.742851 4.081550 4.858621 6.280241 2.426240 1.398404 2.758166 4.814329 5.535755 0.000000 3.587796 4.882568 6.050059 5.152530 3.115935 4.390777 1.217768 4.732969 4.654655 2.928925 2.414250 2.431451 4.171410 2.527740 1.488137 3.782255 4.046443 5.159854 2.480736 0.000000 4.768850 2.360620 6.088504 4.057578 4.803792 6.077670 5.042717 8.262722 6.760705 3.736276 5.212678 6.244011 7.263918 2.435011 2.802821 1.383356 4.431041 4.845188 2.415797 4.289798 0.000000 5.221266 3.623355 6.816640 4.864313 4.925396 6.544404 4.257800 8.232392 6.816298 4.231388 5.056829 6.036865 7.276352 2.801527 2.420362 2.387282 5.133709 5.652168 1.390956 3.767012 1.393486 0.000000 3.511179 5.226675 6.128930 5.640048 3.508940 3.820114 2.363791 3.466027 3.420934 2.787824 1.322873 1.333358 2.652363 3.041352 2.581712 4.391456 3.478654 5.283721 3.778048 1.519093 5.192175 4.931973 0.000000 4.071550 6.614480 6.400289 6.652744 4.371453 3.522649 4.173105 1.325869 3.478193 3.904826 2.668293 1.334397 1.339262 4.781954 4.689710 6.112445 4.116978 5.877867 5.971074 3.626907 7.143715 7.073639 2.230681 0.000000 4.744268 5.953444 7.239453 6.964936 5.289007 4.548584 4.478115 3.427362 1.326435 3.745298 1.347624 2.669595 1.326030 4.321529 4.294983 5.440983 3.485105 6.352688 5.414831 3.627455 6.353230 6.334514 2.233778 2.240574 0.000000 4.582095 7.952367 6.258274 7.094387 4.540777 3.768397 5.113613 1.451562 5.842605 5.230655 4.893731 2.695464 3.582382 6.189566 6.083474 7.517580 5.718498 6.233125 7.334530 4.949817 8.569721 8.478873 4.023205 2.390253 4.629953 0.000000 6.674278 7.411946 8.917548 8.797499 7.475492 6.202603 6.821992 4.780184 1.449982 5.632957 3.587717 4.903575 2.702525 6.297049 6.475516 7.171636 4.815589 8.048497 7.495657 5.979408 8.085634 8.227668 4.624840 4.040088 2.391320 6.206565 0.000000 2.889312 4.010526 4.810521 4.787936 4.133405 2.572089 5.461819 4.190959 3.565204 2.108042 3.177529 3.634231 3.186737 3.355945 4.265221 4.146897 1.087784 3.903335 5.556547 4.328246 5.456453 6.048336 3.410808 3.434412 3.032188 5.016809 4.203518 0.000000 3.594812 3.059633 5.595881 4.841006 4.604979 3.924784 5.245918 5.454581 3.371418 2.080537 2.873392 4.279209 3.973699 2.586376 3.529898 3.054317 1.087645 4.394946 4.563671 4.030124 4.191655 4.827955 3.480474 4.394206 3.188117 6.306699 4.357357 1.769578 0.000000 3.012096 2.587766 4.276013 3.824624 4.331190 3.244861 6.143133 5.859577 4.864689 2.148108 4.315480 4.991599 4.917379 3.048170 4.347115 3.225168 1.090566 3.146177 5.417068 4.965168 4.554798 5.498382 4.531342 5.086600 4.522608 6.488913 5.599104 1.788977 1.779085 0.000000 2.483158 2.976031 2.020468 2.021291 3.605331 2.975846 6.636832 6.616350 7.021398 2.976071 5.960883 5.782089 6.461955 3.743935 5.009329 3.751454 3.124323 1.090505 5.978331 5.681816 4.977146 5.967388 5.637873 6.139856 6.353365 6.723113 7.786189 3.593635 4.044011 2.499372 0.000000 5.434049 5.193919 7.447300 5.870379 4.775880 6.603065 2.610268 7.381772 6.435276 4.610384 4.420752 5.078137 6.609657 3.401378 2.143698 3.840560 5.705656 6.438940 1.082442 2.657519 3.399419 2.153644 4.047269 6.246033 5.765404 7.533687 7.876294 6.348871 5.424497 6.393588 6.955549 0.000000 5.564979 2.586043 6.551280 4.438148 5.679143 6.861506 6.110449 9.247734 7.575764 4.586703 6.186399 7.285610 8.205587 3.403196 3.885312 2.134654 5.109735 5.330066 3.408833 5.372442 1.082851 2.171370 6.239649 8.141235 7.272363 9.565936 8.854948 6.179334 4.853419 5.039153 5.344151 4.311717 0.000000 6.266778 4.501039 7.746947 5.721654 5.879835 7.609481 4.935765 9.216560 7.671934 5.314127 5.959202 6.981153 8.238703 3.884287 3.401038 3.369875 6.187539 6.617023 2.148492 4.627808 2.145592 1.082763 5.861524 8.046405 7.253395 9.438775 9.094778 7.111010 5.824561 6.520936 6.940095 2.483978 2.502306 0.000000 5.051808 8.337931 6.847215 7.481158 4.722532 4.500111 4.654777 2.095775 6.122169 5.620779 4.974362 2.698086 3.963779 6.373972 6.026127 7.739580 6.279295 6.777121 7.160207 4.742588 8.663241 8.397371 3.992650 2.719187 4.875148 1.089703 6.602448 5.685858 6.770070 7.126303 7.365023 7.205109 9.699239 9.289284 0.000000 5.392258 8.828416 6.777864 7.860387 5.430438 4.396555 6.186119 2.021821 6.558808 6.140784 5.853645 3.750382 4.256662 7.183972 7.148058 8.484155 6.507080 6.907381 8.412161 6.035632 9.580277 9.538047 5.068373 3.238856 5.432649 1.087339 6.721488 5.712908 7.139909 7.203636 7.353623 8.619595 10.556642 10.507658 1.788175 0.000000 3.697877 7.231475 5.204815 6.122738 3.645009 2.912409 4.911131 2.093325 6.069761 4.599671 4.899961 2.680804 3.924487 5.595834 5.621208 6.864465 5.210870 5.256057 6.891378 4.662741 7.948739 7.949656 3.921747 2.694270 4.819900 1.089534 6.562918 4.609618 5.927802 5.883160 5.811546 7.189338 8.908902 8.929848 1.791695 1.789377 0.000000 7.467413 7.749164 9.676636 9.420604 8.303893 7.082972 7.537485 5.865777 2.021284 6.285279 4.259720 5.861579 3.756426 6.824390 7.026492 7.550302 5.361495 8.732660 7.928303 6.672558 8.373348 8.544132 5.427281 5.085424 3.240164 7.288101 1.087339 4.881531 4.742852 6.054923 8.387843 8.314776 9.061119 9.348433 7.664527 7.808163 7.622667 0.000000 6.327594 7.214657 8.375286 8.456244 7.280801 5.685742 7.163173 4.550386 2.093603 5.430723 3.947136 4.963799 2.700957 6.298500 6.676299 7.147678 4.458678 7.584991 7.806852 6.245427 8.194187 8.487089 4.843872 3.981804 2.708438 5.970644 1.090042 3.699345 4.184024 5.123185 7.245783 8.294620 8.931741 9.419187 6.533389 6.394380 6.249284 1.788627 0.000000 7.175115 8.267917 9.469282 9.454443 7.849766 6.623870 6.943572 4.548084 2.094930 6.270845 3.958095 4.939101 2.698531 6.941998 6.961616 7.932123 5.616405 8.682609 7.982255 6.252022 8.824911 8.842348 4.845841 3.969070 2.709852 5.977270 1.089923 4.928822 5.239889 6.464578 8.513751 8.246105 9.655619 9.693538 6.286489 6.412885 6.503899 1.788687 1.791138 0.000000 C14H13F3N4O5S 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0676;3.0003,-.8798,-1.8494;2.6535,3.5224,-.6071;3.5637,1.5406,-.3498;1.2274,1.5037,1.3638;-.1227,2.4494,-.5788;-.3244,-1.295,3.0298;-3.5958,1.8575,.651;-3.2185,-2.049,-1.6281;.6968,.0591,-.6531;-1.7652,-1.6351,.0262;-1.9748,.356,1.3083;-3.4586,-.0519,-.5066;1.4474,-1.0171,-.0839;1.0483,-1.6263,1.1184;2.6056,-1.4797,-.7018;.1729,-.0658,-2.038;2.5249,2.208,-.898;1.8295,-2.6438,1.6752;-.2018,-1.2272,1.8201;3.3695,-2.5088,-.1813;2.9745,-3.0887,1.0227;-1.3931,-.7982,.9807;-2.9801,.6932,.4982;-2.8284,-1.2055,-.6818;-3.1229,2.7663,1.6794;-4.3415,-1.6854,-2.4702;-.7607,.4873,-2.1146;-.029,-1.1214,-2.205;.8882,.2904,-2.7801;2.4741,2.0466,-1.9753;1.5134,-3.0992,2.6048;4.2606,-2.8279,-.7073;3.5639,-3.8913,1.448;-3.2392,2.3158,2.6647;-3.7589,3.6432,1.5851;-2.0809,3.0279,1.4979;-4.4595,-2.525,-3.151;-4.1172,-.774,-3.0245;-5.2401,-1.5541,-1.8674; 0.2467756 0.1615478 0.1336591 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= 680 RedAO= T EigKep= 1.33D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 702 702 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57621596172 -1834.57621596 1 1.828873834207e+03 -1.037846233730e+04 3.684341869637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12390 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 2.32D+02 5.38D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 5.81D+01 9.34D-01. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 6.95D-01 1.07D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 5.91D-03 7.95D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.21D-05 4.23D-04. 113 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.51D-08 1.56D-05. 60 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 7.03D-11 4.69D-07. 4 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 9.79D-14 2.19D-08. 1 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 8.41D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 778 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.245 -50.821 331.030 2.710 0.560 327.918 342.937 -54.937 350.528 -0.994 -1.216 361.435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146045S 2022-06-15T06:15:32.000 -89.09853 -24.73318 -24.73268 -24.71407 -19.18669 -19.18643 -19.15826 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33520 -10.38671 -10.32889 -10.32803 -10.30063 -10.28518 -10.28454 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12337 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11162 -1.08519 -1.05165 -1.02567 -0.98369 -0.92843 -0.91563 -0.88883 -0.80245 -0.78506 -0.77051 -0.75699 -0.74695 -0.72599 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61245 -0.59907 -0.59555 -0.59482 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52126 -0.51677 -0.49725 -0.49650 -0.49119 -0.48559 -0.48395 -0.47766 -0.47236 -0.47062 -0.45131 -0.44904 -0.44689 -0.44452 -0.43841 -0.43266 -0.42941 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1.99793 2.01017 2.02388 2.02960 2.03971 2.04282 2.04777 2.06028 2.07397 2.09487 2.10940 2.11712 2.12394 2.12961 2.13651 2.14181 2.15584 2.18651 2.19268 2.19761 2.21268 2.21309 2.22378 2.23978 2.26518 2.29064 2.31779 2.35083 2.37203 2.39793 2.40103 2.40814 2.42855 2.43506 2.44282 2.45266 2.48420 2.50230 2.50630 2.51933 2.52113 2.53035 2.53997 2.54676 2.55365 2.56639 2.57582 2.59715 2.60696 2.62404 2.64074 2.65884 2.67867 2.69392 2.70496 2.70631 2.71045 2.71726 2.72428 2.73024 2.73788 2.74175 2.74939 2.75189 2.76645 2.77166 2.78168 2.79085 2.79755 2.80435 2.80659 2.81109 2.82243 2.83038 2.83743 2.84105 2.85364 2.85502 2.86327 2.86855 2.87783 2.88736 2.90772 2.92030 2.92842 2.94897 2.96620 2.98097 2.98743 3.00584 3.01870 3.03555 3.04703 3.06048 3.06750 3.07843 3.08523 3.11324 3.12396 3.14948 3.15508 3.17147 3.19021 3.20547 3.23346 3.24180 3.24311 3.28134 3.28984 3.32562 3.35613 3.36081 3.37246 3.40395 3.43444 3.45732 3.48120 3.52038 3.54954 3.57844 3.58645 3.60652 3.63897 3.66043 3.66892 3.70969 3.74254 3.74837 3.77573 3.78339 3.78787 3.79097 3.79356 3.80033 3.80505 3.81458 3.81716 3.82366 3.83147 3.86481 3.96104 3.96345 3.98286 3.98445 3.99228 3.99789 4.01118 4.02031 4.04316 4.06125 4.06668 4.10014 4.10222 4.11251 4.12628 4.13977 4.19561 4.30876 4.43240 4.44241 4.50355 4.51620 4.64927 4.83628 4.84139 4.90179 4.90956 4.94044 4.96198 5.02104 5.02904 5.06704 5.09572 5.10925 5.12234 5.17258 5.19134 5.21657 5.25531 5.30588 5.37853 5.41169 5.72734 5.77030 5.85449 6.31061 6.33513 6.35180 6.36464 6.40813 6.48318 6.52315 6.74675 6.77999 8.23756 17.42490 17.43731 17.54241 23.58162 23.61889 23.81323 23.82036 23.86714 23.91328 23.92049 23.92729 23.94049 23.96724 23.99042 24.03648 24.06506 24.16581 35.53756 35.57090 35.68554 35.69742 49.88004 49.91722 49.92871 49.97535 49.98764 66.74313 66.77580 66.81416 189.36601 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 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735348 -0.131336 -0.088351 -0.052457 -0.045635 -0.121457 -0.249364 -0.184045 -0.134351 0.084171 0.032712 0.166863 -0.164706 -0.701349 0.319864 0.037495 -0.349117 -0.464821 0.331697 -0.064690 -0.141620 -0.485029 -1.084533 0.149159 0.335954 -0.230597 -0.224523 0.229702 0.229394 0.226626 0.321598 0.182910 0.192572 0.189900 0.189994 0.193033 0.195890 0.192912 0.191526 0.188662 -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 26 27 S F F F O O O O O N N N N C C C C C C C C C C C C C C 0.735348 -0.131336 -0.088351 -0.052457 -0.045635 -0.121457 -0.249364 -0.184045 -0.134351 0.084171 0.032712 0.166863 -0.164706 -0.701349 0.319864 0.037495 0.336605 -0.143224 0.514608 -0.064690 0.050952 -0.295129 -1.084533 0.149159 0.335954 0.348320 0.348577 0.00000 6.73754263e-01 -1.54769097e+00 -3.20477844e+00 3.32244887e+02 -5.08210434e+01 3.31030355e+02 2.70966786e+00 5.60184988e-01 3.27918253e+02 -16.1887 -3.4955 0.0002 0.0007 0.0012 3.2466 17.3748 31.1601 35.6712 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9369 30.8387 34.6383 43.1371 52.1107 56.2773 86.2418 96.3338 101.9515 115.0338 130.4573 136.9019 155.4400 173.0556 177.0169 184.4639 191.1688 207.5312 211.7261 222.8876 235.7186 240.6473 253.6881 254.4355 282.4694 297.3021 325.9397 332.4176 349.0550 366.7229 389.0035 419.7732 457.5857 470.8997 493.9362 515.0493 519.7256 542.0183 564.7725 573.1858 576.8274 602.1458 625.2183 656.1701 715.9461 735.0993 745.1059 760.3437 764.8999 787.3811 812.9802 834.1396 854.9387 881.7765 925.2858 939.4595 942.4718 999.9869 1008.5238 1022.7968 1048.4295 1058.3194 1074.4786 1091.3092 1103.8880 1117.8681 1123.9923 1152.0022 1167.7071 1169.1555 1170.5650 1189.7411 1204.9011 1218.0578 1252.5325 1257.6611 1268.4086 1276.8215 1290.4945 1316.0513 1333.6858 1343.3907 1348.5282 1402.5644 1425.5885 1459.2851 1473.8916 1474.8095 1476.0449 1476.9797 1482.1958 1485.8117 1487.8773 1494.0384 1499.7230 1510.5924 1565.5222 1581.9895 1610.8338 1633.5583 1707.6619 3060.6960 3062.7443 3064.9541 3136.8498 3146.0169 3148.1548 3149.7257 3167.6499 3170.2296 3170.6781 3196.0036 3206.7415 3213.6132 7.9766 5.9057 8.3005 9.2107 6.0735 9.3177 7.7401 4.0436 8.6813 4.5067 6.4974 5.3120 2.8153 2.0386 1.5179 1.7260 1.7505 3.5816 7.8538 4.3164 3.4995 4.2660 6.4826 4.3230 5.2777 5.6147 6.9390 6.0641 9.5824 5.6548 10.1858 8.5811 7.1317 6.2224 8.2466 6.7428 9.7105 6.9407 8.0999 6.5895 5.0750 7.4403 10.3668 7.2031 6.1823 7.0498 5.3976 3.0992 11.8629 2.6587 8.3383 4.1790 7.7392 4.0476 6.1619 1.5107 7.8599 13.5666 1.3437 8.1049 7.0701 9.7509 7.4316 3.0288 2.7081 4.9153 7.0296 1.3259 1.2679 1.6506 1.2669 1.2849 1.5599 1.6594 4.7314 4.1256 7.4799 3.3224 3.2222 1.3384 9.2765 1.1493 5.1137 3.3666 3.7526 1.1846 1.0557 1.0877 1.0430 1.0424 1.0917 2.3734 1.3832 2.0751 1.2462 1.9253 10.5698 10.3469 7.1730 7.3061 12.8524 1.0290 1.0288 1.0333 1.0904 1.1094 1.1045 1.1093 1.1064 1.1075 1.1078 1.0889 1.0926 1.0978 0.0013 0.0033 0.0059 0.0101 0.0097 0.0174 0.0339 0.0221 0.0532 0.0351 0.0652 0.0587 0.0401 0.0360 0.0280 0.0346 0.0377 0.0909 0.2074 0.1263 0.1146 0.1456 0.2458 0.1649 0.2481 0.2924 0.4343 0.3948 0.6879 0.4481 0.9081 0.8909 0.8798 0.8129 1.1854 1.0539 1.5454 1.2014 1.5222 1.2755 0.9949 1.5894 2.3876 1.8273 1.8671 2.2445 1.7656 1.0556 4.0893 0.9711 3.2470 1.7132 3.3328 1.8542 3.1083 0.7856 4.1134 7.9930 0.8053 4.9955 4.5788 6.4347 5.0551 2.1253 1.9443 3.6189 5.2325 1.0367 1.0186 1.3294 1.0228 1.0716 1.3343 1.4506 4.3734 3.8447 7.0903 3.1912 3.1617 1.3658 9.7217 1.2221 5.4790 3.9020 4.4933 1.4863 1.3512 1.3939 1.3388 1.3398 1.4131 3.0871 1.8042 2.7290 1.6514 2.5885 15.2628 15.2569 10.9661 11.4869 22.0820 5.6795 5.6859 5.7189 6.3217 6.4696 6.4494 6.4840 6.5407 6.5579 6.5619 6.5529 6.6194 6.6801 2.7836 0.5886 4.2037 4.1150 1.9974 2.8780 2.0892 8.6935 7.0491 0.0900 5.2818 8.1954 4.0824 4.1262 5.4975 1.0767 2.0988 11.8818 8.2128 6.6276 0.8129 0.5363 3.5640 12.3073 3.8158 4.1239 2.9952 8.5545 14.5294 11.9837 9.6675 12.4836 40.8572 6.9297 53.4035 36.1455 137.4991 19.0254 34.4901 11.0886 5.8046 7.7191 180.2040 14.6814 64.9633 50.5503 12.6182 12.5840 1.1162 116.3741 185.6865 55.1337 11.0609 137.9254 42.5257 13.7923 49.4080 10.6232 2.6148 183.5534 112.4011 120.7825 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Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triafamone CONF13 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 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 707 A 680 A 680 1090 707 104 104 3030.7130402303 40 40 40 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 -0.0552214804 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.677648 0.000000 2.626391 4.587333 0.000000 2.630556 2.902562 2.195977 0.000000 1.461272 4.375997 3.161214 2.897602 0.000000 1.460840 4.738336 2.976481 3.803715 2.547758 0.000000 4.425702 5.918790 6.730627 5.880380 3.607764 5.204138 0.000000 4.608490 7.566602 6.588475 7.236034 4.888371 3.731619 5.128190 0.000000 5.753943 6.331660 8.158682 7.779355 6.429617 5.560679 5.535407 4.538473 0.000000 1.666211 2.760203 3.978124 3.241282 2.536998 2.528065 4.054562 4.833379 4.552457 0.000000 4.222772 5.176732 6.821000 6.214822 4.538424 4.443788 3.348632 3.992432 2.240563 3.064851 0.000000 3.462004 6.020807 5.925910 5.901524 3.402170 3.372552 2.900530 2.305215 3.994130 3.327586 2.377387 0.000000 4.726838 6.648727 7.081188 7.202289 5.279822 4.170118 4.886070 2.237140 2.303007 4.159457 2.378549 2.379362 0.000000 2.662669 2.355242 4.726007 3.330314 2.915255 3.837556 3.593271 5.851236 5.022006 1.430139 3.273408 3.941470 5.017826 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4.276013 3.824624 4.331190 3.244861 6.143133 5.859577 4.864689 2.148108 4.315480 4.991599 4.917379 3.048170 4.347115 3.225168 1.090566 3.146177 5.417068 4.965168 4.554798 5.498382 4.531342 5.086600 4.522608 6.488913 5.599104 1.788977 1.779085 0.000000 2.483158 2.976031 2.020468 2.021291 3.605331 2.975846 6.636832 6.616350 7.021398 2.976071 5.960883 5.782089 6.461955 3.743935 5.009329 3.751454 3.124323 1.090505 5.978331 5.681816 4.977146 5.967388 5.637873 6.139856 6.353365 6.723113 7.786189 3.593635 4.044011 2.499372 0.000000 5.434049 5.193919 7.447300 5.870379 4.775880 6.603065 2.610268 7.381772 6.435276 4.610384 4.420752 5.078137 6.609657 3.401378 2.143698 3.840560 5.705656 6.438940 1.082442 2.657519 3.399419 2.153644 4.047269 6.246033 5.765404 7.533687 7.876294 6.348871 5.424497 6.393588 6.955549 0.000000 5.564979 2.586043 6.551280 4.438148 5.679143 6.861506 6.110449 9.247734 7.575764 4.586703 6.186399 7.285610 8.205587 3.403196 3.885312 2.134654 5.109735 5.330066 3.408833 5.372442 1.082851 2.171370 6.239649 8.141235 7.272363 9.565936 8.854948 6.179334 4.853419 5.039153 5.344151 4.311717 0.000000 6.266778 4.501039 7.746947 5.721654 5.879835 7.609481 4.935765 9.216560 7.671934 5.314127 5.959202 6.981153 8.238703 3.884287 3.401038 3.369875 6.187539 6.617023 2.148492 4.627808 2.145592 1.082763 5.861524 8.046405 7.253395 9.438775 9.094778 7.111010 5.824561 6.520936 6.940095 2.483978 2.502306 0.000000 5.051808 8.337931 6.847215 7.481158 4.722532 4.500111 4.654777 2.095775 6.122169 5.620779 4.974362 2.698086 3.963779 6.373972 6.026127 7.739580 6.279295 6.777121 7.160207 4.742588 8.663241 8.397371 3.992650 2.719187 4.875148 1.089703 6.602448 5.685858 6.770070 7.126303 7.365023 7.205109 9.699239 9.289284 0.000000 5.392258 8.828416 6.777864 7.860387 5.430438 4.396555 6.186119 2.021821 6.558808 6.140784 5.853645 3.750382 4.256662 7.183972 7.148058 8.484155 6.507080 6.907381 8.412161 6.035632 9.580277 9.538047 5.068373 3.238856 5.432649 1.087339 6.721488 5.712908 7.139909 7.203636 7.353623 8.619595 10.556642 10.507658 1.788175 0.000000 3.697877 7.231475 5.204815 6.122738 3.645009 2.912409 4.911131 2.093325 6.069761 4.599671 4.899961 2.680804 3.924487 5.595834 5.621208 6.864465 5.210870 5.256057 6.891378 4.662741 7.948739 7.949656 3.921747 2.694270 4.819900 1.089534 6.562918 4.609618 5.927802 5.883160 5.811546 7.189338 8.908902 8.929848 1.791695 1.789377 0.000000 7.467413 7.749164 9.676636 9.420604 8.303893 7.082972 7.537485 5.865777 2.021284 6.285279 4.259720 5.861579 3.756426 6.824390 7.026492 7.550302 5.361495 8.732660 7.928303 6.672558 8.373348 8.544132 5.427281 5.085424 3.240164 7.288101 1.087339 4.881531 4.742852 6.054923 8.387843 8.314776 9.061119 9.348433 7.664527 7.808163 7.622667 0.000000 6.327594 7.214657 8.375286 8.456244 7.280801 5.685742 7.163173 4.550386 2.093603 5.430723 3.947136 4.963799 2.700957 6.298500 6.676299 7.147678 4.458678 7.584991 7.806852 6.245427 8.194187 8.487089 4.843872 3.981804 2.708438 5.970644 1.090042 3.699345 4.184024 5.123185 7.245783 8.294620 8.931741 9.419187 6.533389 6.394380 6.249284 1.788627 0.000000 7.175115 8.267917 9.469282 9.454443 7.849766 6.623870 6.943572 4.548084 2.094930 6.270845 3.958095 4.939101 2.698531 6.941998 6.961616 7.932123 5.616405 8.682609 7.982255 6.252022 8.824911 8.842348 4.845841 3.969070 2.709852 5.977270 1.089923 4.928822 5.239889 6.464578 8.513751 8.246105 9.655619 9.693538 6.286489 6.412885 6.503899 1.788687 1.791138 0.000000 C14H13F3N4O5S 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0676;3.0003,-.8798,-1.8494;2.6535,3.5224,-.6071;3.5637,1.5406,-.3498;1.2274,1.5037,1.3638;-.1227,2.4494,-.5788;-.3244,-1.295,3.0298;-3.5958,1.8575,.651;-3.2185,-2.049,-1.6281;.6968,.0591,-.6531;-1.7652,-1.6351,.0262;-1.9748,.356,1.3083;-3.4586,-.0519,-.5066;1.4474,-1.0171,-.0839;1.0483,-1.6263,1.1184;2.6056,-1.4797,-.7018;.1729,-.0658,-2.038;2.5249,2.208,-.898;1.8295,-2.6438,1.6752;-.2018,-1.2272,1.8201;3.3695,-2.5088,-.1813;2.9745,-3.0887,1.0227;-1.3931,-.7982,.9807;-2.9801,.6932,.4982;-2.8284,-1.2055,-.6818;-3.1229,2.7663,1.6794;-4.3415,-1.6854,-2.4702;-.7607,.4873,-2.1146;-.029,-1.1214,-2.205;.8882,.2904,-2.7801;2.4741,2.0466,-1.9753;1.5134,-3.0992,2.6048;4.2606,-2.8279,-.7073;3.5639,-3.8913,1.448;-3.2392,2.3158,2.6647;-3.7589,3.6432,1.5851;-2.0809,3.0279,1.4979;-4.4595,-2.525,-3.151;-4.1172,-.774,-3.0245;-5.2401,-1.5541,-1.8674; 0.2467756 0.1615478 0.1336591 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= 680 RedAO= T EigKep= 1.33D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 698 698 698 698 698 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57621596167 -1834.57621596 1 1.828873832934e+03 -1.037846233819e+04 3.684341871802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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. PT1377.700S 2022-06-15T06:16:35.000 -89.09853 -24.73318 -24.73268 -24.71407 -19.18669 -19.18643 -19.15826 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33520 -10.38671 -10.32889 -10.32803 -10.30063 -10.28518 -10.28454 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12337 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11162 -1.08519 -1.05165 -1.02567 -0.98369 -0.92843 -0.91563 -0.88883 -0.80245 -0.78506 -0.77051 -0.75699 -0.74695 -0.72599 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61245 -0.59907 -0.59555 -0.59482 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52126 -0.51677 -0.49725 -0.49650 -0.49119 -0.48559 -0.48395 -0.47766 -0.47236 -0.47062 -0.45131 -0.44904 -0.44689 -0.44452 -0.43841 -0.43266 -0.42941 -0.42419 -0.41956 -0.41098 -0.39941 -0.39437 -0.38645 -0.38409 -0.38167 -0.37200 -0.36969 -0.36744 -0.36598 -0.35130 -0.33829 -0.31539 -0.30829 -0.30518 -0.30219 -0.29538 -0.28711 -0.27883 -0.27129 -0.09873 -0.05957 -0.04193 -0.03401 -0.00477 0.00542 0.00880 0.00924 0.01518 0.01594 0.02521 0.02881 0.02974 0.03471 0.03491 0.04007 0.04529 0.04668 0.04925 0.05833 0.06024 0.06260 0.06468 0.06926 0.07147 0.07593 0.07888 0.08557 0.08743 0.08890 0.09654 0.09822 0.10064 0.10238 0.10714 0.11108 0.11408 0.11617 0.11842 0.12356 0.12724 0.13010 0.13383 0.13690 0.14040 0.14209 0.14661 0.14871 0.14994 0.15346 0.15500 0.15559 0.15958 0.16438 0.16676 0.17247 0.17339 0.17785 0.17929 0.18261 0.18569 0.18793 0.19064 0.19207 0.19671 0.19942 0.20558 0.20882 0.21170 0.21476 0.21650 0.22026 0.22238 0.22532 0.22765 0.22992 0.23494 0.23550 0.23613 0.23973 0.24171 0.24977 0.25353 0.25610 0.25796 0.26152 0.26321 0.26840 0.27073 0.27193 0.27746 0.27880 0.28216 0.28338 0.28502 0.28972 0.29207 0.29617 0.29892 0.30247 0.30372 0.30771 0.30820 0.31004 0.31653 0.31838 0.32156 0.32346 0.32513 0.33267 0.33493 0.33619 0.33859 0.34312 0.34734 0.35238 0.35364 0.35589 0.36299 0.36879 0.36949 0.37430 0.37750 0.38106 0.38201 0.38795 0.39094 0.39329 0.39630 0.40319 0.40603 0.40905 0.41200 0.41765 0.42124 0.42748 0.43267 0.43610 0.43705 0.44444 0.44884 0.45283 0.45699 0.46050 0.46219 0.46648 0.46961 0.47671 0.47826 0.48517 0.48894 0.50267 0.50746 0.51961 0.52169 0.52691 0.53567 0.53755 0.55384 0.55615 0.56070 0.56968 0.57158 0.57605 0.58538 0.58680 0.60206 0.60394 0.60636 0.61238 0.62045 0.62751 0.62992 0.63913 0.64295 0.65270 0.66275 0.66620 0.67298 0.67581 0.68426 0.68859 0.69316 0.70233 0.71101 0.71282 0.71531 0.72532 0.72702 0.73692 0.74032 0.74403 0.75025 0.75641 0.76360 0.76892 0.77747 0.78306 0.78423 0.79394 0.79717 0.81133 0.81604 0.82175 0.82440 0.83221 0.83811 0.84713 0.85351 0.86136 0.87883 0.89333 0.90097 0.90898 0.91010 0.92177 0.92762 0.93513 0.94230 0.94617 0.96000 0.96672 0.96939 0.97619 0.98079 0.98590 0.99570 1.00188 1.01271 1.01701 1.02691 1.03312 1.03993 1.04636 1.05139 1.05264 1.06252 1.07511 1.07636 1.08381 1.09334 1.09670 1.10477 1.10869 1.11327 1.13347 1.14151 1.14907 1.15526 1.17451 1.17926 1.18981 1.19367 1.20548 1.21150 1.22549 1.23314 1.23667 1.24247 1.24722 1.25392 1.26269 1.27847 1.28922 1.30040 1.30165 1.30745 1.31427 1.33015 1.34046 1.34888 1.35369 1.36537 1.36962 1.37278 1.38307 1.38918 1.39867 1.40638 1.41904 1.42690 1.42963 1.44369 1.45017 1.45821 1.46488 1.47083 1.47415 1.49220 1.49480 1.50749 1.50964 1.51553 1.52601 1.53671 1.54274 1.54310 1.55494 1.55957 1.56666 1.57204 1.58481 1.59091 1.59823 1.60719 1.61163 1.61719 1.62600 1.62784 1.64642 1.65167 1.65233 1.67361 1.67534 1.68420 1.69294 1.69884 1.70748 1.72154 1.72714 1.73174 1.73736 1.74063 1.74860 1.75497 1.75726 1.77735 1.78747 1.80098 1.80474 1.81079 1.81496 1.82959 1.84205 1.84884 1.85756 1.86902 1.88006 1.88824 1.89709 1.90435 1.91159 1.92087 1.93022 1.94883 1.95254 1.96886 1.97814 1.98367 1.99793 2.01017 2.02388 2.02960 2.03971 2.04282 2.04777 2.06028 2.07397 2.09487 2.10940 2.11712 2.12394 2.12961 2.13651 2.14181 2.15584 2.18651 2.19268 2.19761 2.21268 2.21309 2.22378 2.23978 2.26518 2.29064 2.31779 2.35083 2.37203 2.39793 2.40103 2.40814 2.42855 2.43506 2.44282 2.45266 2.48420 2.50230 2.50630 2.51933 2.52113 2.53035 2.53997 2.54676 2.55365 2.56639 2.57582 2.59715 2.60696 2.62404 2.64074 2.65884 2.67867 2.69392 2.70496 2.70631 2.71045 2.71726 2.72428 2.73024 2.73788 2.74175 2.74939 2.75189 2.76645 2.77166 2.78168 2.79085 2.79755 2.80435 2.80659 2.81109 2.82243 2.83038 2.83743 2.84105 2.85364 2.85502 2.86327 2.86855 2.87783 2.88736 2.90772 2.92030 2.92842 2.94897 2.96620 2.98097 2.98743 3.00584 3.01870 3.03555 3.04703 3.06048 3.06750 3.07843 3.08523 3.11324 3.12396 3.14948 3.15508 3.17147 3.19021 3.20547 3.23346 3.24180 3.24311 3.28134 3.28984 3.32562 3.35613 3.36081 3.37246 3.40395 3.43444 3.45732 3.48120 3.52038 3.54954 3.57844 3.58645 3.60652 3.63897 3.66043 3.66892 3.70969 3.74254 3.74837 3.77573 3.78339 3.78788 3.79097 3.79356 3.80033 3.80505 3.81458 3.81716 3.82366 3.83147 3.86481 3.96104 3.96345 3.98286 3.98445 3.99228 3.99789 4.01118 4.02031 4.04316 4.06125 4.06668 4.10014 4.10222 4.11251 4.12628 4.13977 4.19561 4.30876 4.43240 4.44241 4.50355 4.51620 4.64927 4.83628 4.84139 4.90179 4.90956 4.94044 4.96198 5.02104 5.02904 5.06704 5.09572 5.10925 5.12234 5.17258 5.19134 5.21657 5.25531 5.30588 5.37853 5.41169 5.72734 5.77030 5.85449 6.31061 6.33513 6.35180 6.36464 6.40813 6.48318 6.52315 6.74675 6.77999 8.23756 17.42490 17.43731 17.54241 23.58162 23.61889 23.81323 23.82036 23.86714 23.91328 23.92049 23.92729 23.94049 23.96724 23.99042 24.03648 24.06506 24.16581 35.53756 35.57090 35.68554 35.69742 49.88003 49.91722 49.92871 49.97535 49.98764 66.74313 66.77580 66.81416 189.36601 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 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735348 -0.131336 -0.088351 -0.052457 -0.045634 -0.121457 -0.249363 -0.184045 -0.134351 0.084171 0.032712 0.166863 -0.164706 -0.701349 0.319864 0.037495 -0.349117 -0.464821 0.331697 -0.064691 -0.141620 -0.485029 -1.084533 0.149160 0.335954 -0.230597 -0.224523 0.229702 0.229394 0.226626 0.321598 0.182910 0.192572 0.189900 0.189994 0.193033 0.195890 0.192912 0.191526 0.188662 -0.00000 1.7125 -3.9338 -8.1457 9.2066 -140.4591 -156.3995 -159.2845 -13.5774 -0.2302 1.1554 11.5886 -4.3518 -7.2368 -13.5774 -0.2302 1.1554 15.3110 9.4522 -109.7002 35.1865 -62.0016 -39.6394 -16.4619 22.3204 17.0984 -62.1359 -5450.7881 -3261.9121 -1929.5665 35.0754 73.9366 -208.4688 5.4432 44.9714 68.9104 -1257.0041 -1082.8446 -774.7713 98.7228 -27.4640 46.4328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction triafamone CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.576216 RMSD=6.427e-09 Dipole=1.3698057,0.8208914,-3.2511021 Quadrupole=14.1936033,-8.3230438,-5.8705594,-1.9859097,-1.071446,-1.3420982 PG=C01 [X(C14H13F3N4O5S1)] 0 0.214658287 1.5531279958 1.0276977211 0 3.1690128798 1.3137476746 -1.1493605973 0 0.9949258236 3.8756661645 1.9737055927 0 2.6299527794 2.5105356046 1.4394569615 0 0.4539462694 0.7724516388 2.2395566974 0 -1.0924743126 2.1428976419 0.7490767393 0 0.1309124814 -2.7977998658 1.83345677 0 -4.0571188269 -0.1170043392 0.5796376618 0 -2.0208255761 -1.7118573939 -3.1496634805 0 0.6405037595 0.6209083911 -0.286030754 0 -0.9293774899 -1.8484376767 -1.1976872127 0 -1.9874903704 -1.1083499255 0.7984684554 0 -3.1031444843 -0.8874835886 -1.291482622 0 1.7457507544 -0.2770143442 -0.153887191 0 1.5883961876 -1.5421733235 0.4382451408 0 3.0138070901 0.0877212822 -0.5968410071 0 0.266296678 1.1284335122 -1.6315367596 0 1.4296748599 2.9911876034 1.0477138858 0 2.6978527066 -2.3784747013 0.5971153006 0 0.25962245 -2.0319476187 0.8954464325 0 4.1136616731 -0.742901521 -0.4782737478 0 3.9479133154 -1.9852287708 0.130784933 0 -0.9704870173 -1.620510307 0.1047536788 0 -3.011597409 -0.723361844 0.0345281604 0 -2.0480197549 -1.4684667031 -1.8460329574 0 -4.0388499359 0.1573169949 2.0049260646 0 -3.1617830021 -1.3268679516 -3.957405458 0 -0.8085881862 1.2926967234 -1.6617750798 0 0.5232065801 0.3490930528 -2.3453973198 0 0.7986907944 2.0455955267 -1.8859087653 0 1.489924138 3.4519733283 0.0611807261 0 2.5629031797 -3.3472327263 1.0607711367 0 5.0759984547 -0.4058567003 -0.8427946127 0 4.7991371623 -2.6458014721 0.2377279293 0 -3.9959802223 -0.7741844226 2.5687706258 0 -4.9754541229 0.675045029 2.19737609 0 -3.1909684804 0.7950167412 2.2529603549 0 -2.8982896068 -1.6274756573 -4.9685988592 0 -3.3120479536 -0.2483908903 -3.9074127643 0 -4.0564321365 -1.8527180238 -3.6242134677 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,1.5531,1.0277;3.169,1.3137,-1.1494;.9949,3.8757,1.9737;2.63,2.5105,1.4395;.4539,.7725,2.2396;-1.0925,2.1429,.7491;.1309,-2.7978,1.8335;-4.0571,-.117,.5796;-2.0208,-1.7119,-3.1497;.6405,.6209,-.286;-.9294,-1.8484,-1.1977;-1.9875,-1.1083,.7985;-3.1031,-.8875,-1.2915;1.7458,-.277,-.1539;1.5884,-1.5422,.4382;3.0138,.0877,-.5968;.2663,1.1284,-1.6315;1.4297,2.9912,1.0477;2.6979,-2.3785,.5971;.2596,-2.0319,.8954;4.1137,-.7429,-.4783;3.9479,-1.9852,.1308;-.9705,-1.6205,.1048;-3.0116,-.7234,.0345;-2.048,-1.4685,-1.846;-4.0389,.1573,2.0049;-3.1618,-1.3269,-3.9574;-.8086,1.2927,-1.6618;.5232,.3491,-2.3454;.7987,2.0456,-1.8859;1.4899,3.452,.0612;2.5629,-3.3472,1.0608;5.076,-.4059,-.8428;4.7991,-2.6458,.2377;-3.996,-.7742,2.5688;-4.9755,.675,2.1974;-3.191,.795,2.253;-2.8983,-1.6275,-4.9686;-3.312,-.2484,-3.9074;-4.0564,-1.8527,-3.6242; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #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 triafamone CONF13 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 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 707 A 680 A 680 1090 707 104 104 3030.7130402303 40 40 40 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 -0.0552214804 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.677648 0.000000 2.626391 4.587333 0.000000 2.630556 2.902562 2.195977 0.000000 1.461272 4.375997 3.161214 2.897602 0.000000 1.460840 4.738336 2.976481 3.803715 2.547758 0.000000 4.425702 5.918790 6.730627 5.880380 3.607764 5.204138 0.000000 4.608490 7.566602 6.588475 7.236034 4.888371 3.731619 5.128190 0.000000 5.753943 6.331660 8.158682 7.779355 6.429617 5.560679 5.535407 4.538473 0.000000 1.666211 2.760203 3.978124 3.241282 2.536998 2.528065 4.054562 4.833379 4.552457 0.000000 4.222772 5.176732 6.821000 6.214822 4.538424 4.443788 3.348632 3.992432 2.240563 3.064851 0.000000 3.462004 6.020807 5.925910 5.901524 3.402170 3.372552 2.900530 2.305215 3.994130 3.327586 2.377387 0.000000 4.726838 6.648727 7.081188 7.202289 5.279822 4.170118 4.886070 2.237140 2.303007 4.159457 2.378549 2.379362 0.000000 2.662669 2.355242 4.726007 3.330314 2.915255 3.837556 3.593271 5.851236 5.022006 1.430139 3.273408 3.941470 5.017826 0.000000 3.437368 3.629756 5.662405 4.302524 3.144708 4.567650 2.376441 5.824340 5.091990 2.470222 3.018155 3.620073 5.042929 1.405706 0.000000 3.552714 1.353701 5.003211 3.188085 3.881610 4.785059 4.748017 7.171053 5.924771 2.452236 4.433783 5.328269 6.233029 1.391836 2.399949 0.000000 2.693429 2.948321 4.590856 4.114375 3.891953 2.922793 5.238303 5.013215 3.950049 1.485934 3.237225 3.998460 3.941154 2.519428 3.628234 3.114882 0.000000 1.882732 3.265921 1.352320 1.350983 2.700986 2.677689 5.984693 6.323358 7.186276 2.831941 5.833432 5.342785 6.407994 3.496411 4.576899 3.693799 3.464345 0.000000 4.670027 4.111530 6.626405 4.961509 4.202507 5.901905 2.879853 7.123496 6.062067 3.742851 4.081550 4.858621 6.280241 2.426240 1.398404 2.758166 4.814329 5.535755 0.000000 3.587796 4.882568 6.050059 5.152530 3.115935 4.390777 1.217768 4.732969 4.654655 2.928925 2.414250 2.431451 4.171410 2.527740 1.488137 3.782255 4.046443 5.159854 2.480736 0.000000 4.768850 2.360620 6.088504 4.057578 4.803792 6.077670 5.042717 8.262722 6.760705 3.736276 5.212678 6.244011 7.263918 2.435011 2.802821 1.383356 4.431041 4.845188 2.415797 4.289798 0.000000 5.221266 3.623355 6.816640 4.864313 4.925396 6.544404 4.257800 8.232392 6.816298 4.231388 5.056829 6.036865 7.276352 2.801527 2.420362 2.387282 5.133709 5.652168 1.390956 3.767012 1.393486 0.000000 3.511179 5.226675 6.128930 5.640048 3.508940 3.820114 2.363791 3.466027 3.420934 2.787824 1.322873 1.333358 2.652363 3.041352 2.581712 4.391456 3.478654 5.283721 3.778048 1.519093 5.192175 4.931973 0.000000 4.071550 6.614480 6.400289 6.652744 4.371453 3.522649 4.173105 1.325869 3.478193 3.904826 2.668293 1.334397 1.339262 4.781954 4.689710 6.112445 4.116978 5.877867 5.971074 3.626907 7.143715 7.073639 2.230681 0.000000 4.744268 5.953444 7.239453 6.964936 5.289007 4.548584 4.478115 3.427362 1.326435 3.745298 1.347624 2.669595 1.326030 4.321529 4.294983 5.440983 3.485105 6.352688 5.414831 3.627455 6.353230 6.334514 2.233778 2.240574 0.000000 4.582095 7.952367 6.258274 7.094387 4.540777 3.768397 5.113613 1.451562 5.842605 5.230655 4.893731 2.695464 3.582382 6.189566 6.083474 7.517580 5.718498 6.233125 7.334530 4.949817 8.569721 8.478873 4.023205 2.390253 4.629953 0.000000 6.674278 7.411946 8.917548 8.797499 7.475492 6.202603 6.821992 4.780184 1.449982 5.632957 3.587717 4.903575 2.702525 6.297049 6.475516 7.171636 4.815589 8.048497 7.495657 5.979408 8.085634 8.227668 4.624840 4.040088 2.391320 6.206565 0.000000 2.889312 4.010526 4.810521 4.787936 4.133405 2.572089 5.461819 4.190959 3.565204 2.108042 3.177529 3.634231 3.186737 3.355945 4.265221 4.146897 1.087784 3.903335 5.556547 4.328246 5.456453 6.048336 3.410808 3.434412 3.032188 5.016809 4.203518 0.000000 3.594812 3.059633 5.595881 4.841006 4.604979 3.924784 5.245918 5.454581 3.371418 2.080537 2.873392 4.279209 3.973699 2.586376 3.529898 3.054317 1.087645 4.394946 4.563671 4.030124 4.191655 4.827955 3.480474 4.394206 3.188117 6.306699 4.357357 1.769578 0.000000 3.012096 2.587766 4.276013 3.824624 4.331190 3.244861 6.143133 5.859577 4.864689 2.148108 4.315480 4.991599 4.917379 3.048170 4.347115 3.225168 1.090566 3.146177 5.417068 4.965168 4.554798 5.498382 4.531342 5.086600 4.522608 6.488913 5.599104 1.788977 1.779085 0.000000 2.483158 2.976031 2.020468 2.021291 3.605331 2.975846 6.636832 6.616350 7.021398 2.976071 5.960883 5.782089 6.461955 3.743935 5.009329 3.751454 3.124323 1.090505 5.978331 5.681816 4.977146 5.967388 5.637873 6.139856 6.353365 6.723113 7.786189 3.593635 4.044011 2.499372 0.000000 5.434049 5.193919 7.447300 5.870379 4.775880 6.603065 2.610268 7.381772 6.435276 4.610384 4.420752 5.078137 6.609657 3.401378 2.143698 3.840560 5.705656 6.438940 1.082442 2.657519 3.399419 2.153644 4.047269 6.246033 5.765404 7.533687 7.876294 6.348871 5.424497 6.393588 6.955549 0.000000 5.564979 2.586043 6.551280 4.438148 5.679143 6.861506 6.110449 9.247734 7.575764 4.586703 6.186399 7.285610 8.205587 3.403196 3.885312 2.134654 5.109735 5.330066 3.408833 5.372442 1.082851 2.171370 6.239649 8.141235 7.272363 9.565936 8.854948 6.179334 4.853419 5.039153 5.344151 4.311717 0.000000 6.266778 4.501039 7.746947 5.721654 5.879835 7.609481 4.935765 9.216560 7.671934 5.314127 5.959202 6.981153 8.238703 3.884287 3.401038 3.369875 6.187539 6.617023 2.148492 4.627808 2.145592 1.082763 5.861524 8.046405 7.253395 9.438775 9.094778 7.111010 5.824561 6.520936 6.940095 2.483978 2.502306 0.000000 5.051808 8.337931 6.847215 7.481158 4.722532 4.500111 4.654777 2.095775 6.122169 5.620779 4.974362 2.698086 3.963779 6.373972 6.026127 7.739580 6.279295 6.777121 7.160207 4.742588 8.663241 8.397371 3.992650 2.719187 4.875148 1.089703 6.602448 5.685858 6.770070 7.126303 7.365023 7.205109 9.699239 9.289284 0.000000 5.392258 8.828416 6.777864 7.860387 5.430438 4.396555 6.186119 2.021821 6.558808 6.140784 5.853645 3.750382 4.256662 7.183972 7.148058 8.484155 6.507080 6.907381 8.412161 6.035632 9.580277 9.538047 5.068373 3.238856 5.432649 1.087339 6.721488 5.712908 7.139909 7.203636 7.353623 8.619595 10.556642 10.507658 1.788175 0.000000 3.697877 7.231475 5.204815 6.122738 3.645009 2.912409 4.911131 2.093325 6.069761 4.599671 4.899961 2.680804 3.924487 5.595834 5.621208 6.864465 5.210870 5.256057 6.891378 4.662741 7.948739 7.949656 3.921747 2.694270 4.819900 1.089534 6.562918 4.609618 5.927802 5.883160 5.811546 7.189338 8.908902 8.929848 1.791695 1.789377 0.000000 7.467413 7.749164 9.676636 9.420604 8.303893 7.082972 7.537485 5.865777 2.021284 6.285279 4.259720 5.861579 3.756426 6.824390 7.026492 7.550302 5.361495 8.732660 7.928303 6.672558 8.373348 8.544132 5.427281 5.085424 3.240164 7.288101 1.087339 4.881531 4.742852 6.054923 8.387843 8.314776 9.061119 9.348433 7.664527 7.808163 7.622667 0.000000 6.327594 7.214657 8.375286 8.456244 7.280801 5.685742 7.163173 4.550386 2.093603 5.430723 3.947136 4.963799 2.700957 6.298500 6.676299 7.147678 4.458678 7.584991 7.806852 6.245427 8.194187 8.487089 4.843872 3.981804 2.708438 5.970644 1.090042 3.699345 4.184024 5.123185 7.245783 8.294620 8.931741 9.419187 6.533389 6.394380 6.249284 1.788627 0.000000 7.175115 8.267917 9.469282 9.454443 7.849766 6.623870 6.943572 4.548084 2.094930 6.270845 3.958095 4.939101 2.698531 6.941998 6.961616 7.932123 5.616405 8.682609 7.982255 6.252022 8.824911 8.842348 4.845841 3.969070 2.709852 5.977270 1.089923 4.928822 5.239889 6.464578 8.513751 8.246105 9.655619 9.693538 6.286489 6.412885 6.503899 1.788687 1.791138 0.000000 C14H13F3N4O5S 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0676;3.0003,-.8798,-1.8494;2.6535,3.5224,-.6071;3.5637,1.5406,-.3498;1.2274,1.5037,1.3638;-.1227,2.4494,-.5788;-.3244,-1.295,3.0298;-3.5958,1.8575,.651;-3.2185,-2.049,-1.6281;.6968,.0591,-.6531;-1.7652,-1.6351,.0262;-1.9748,.356,1.3083;-3.4586,-.0519,-.5066;1.4474,-1.0171,-.0839;1.0483,-1.6263,1.1184;2.6056,-1.4797,-.7018;.1729,-.0658,-2.038;2.5249,2.208,-.898;1.8295,-2.6438,1.6752;-.2018,-1.2272,1.8201;3.3695,-2.5088,-.1813;2.9745,-3.0887,1.0227;-1.3931,-.7982,.9807;-2.9801,.6932,.4982;-2.8284,-1.2055,-.6818;-3.1229,2.7663,1.6794;-4.3415,-1.6854,-2.4702;-.7607,.4873,-2.1146;-.029,-1.1214,-2.205;.8882,.2904,-2.7801;2.4741,2.0466,-1.9753;1.5134,-3.0992,2.6048;4.2606,-2.8279,-.7073;3.5639,-3.8913,1.448;-3.2392,2.3158,2.6647;-3.7589,3.6432,1.5851;-2.0809,3.0279,1.4979;-4.4595,-2.525,-3.151;-4.1172,-.774,-3.0245;-5.2401,-1.5541,-1.8674; 0.2467756 0.1615478 0.1336591 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= 680 RedAO= T EigKep= 1.33D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.48D-07 NBFU= 678 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= 698 698 698 698 698 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57621596167 -1834.57621596 1 1.828873832934e+03 -1.037846233819e+04 3.684341871802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245708665 LenY= 4245208109 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 3.7064 334.52 0.0097 0.000 97 105 -0.18170 101 105 -0.18427 102 105 -0.38196 103 105 0.50086 -1834.44000972 2 Singlet-A 3.9780 311.68 0.0366 0.000 104 105 0.69498 3 Singlet-A 4.3455 285.32 0.1115 0.000 99 105 -0.22056 102 105 0.51220 103 105 0.38322 4 Singlet-A 4.5437 272.87 0.0241 0.000 98 105 0.16229 99 105 0.17316 100 105 0.11115 101 105 0.61946 103 105 0.15116 5 Singlet-A 4.5997 269.55 0.0378 0.000 97 105 0.15893 99 105 0.59369 99 106 -0.14125 101 105 -0.18361 102 105 0.11385 103 105 0.19220 6 Singlet-A 4.6890 264.42 0.0119 0.000 97 105 -0.33069 98 105 0.39702 100 105 0.28843 101 105 -0.16703 102 105 0.20071 103 105 -0.12790 103 106 0.16316 7 Singlet-A 4.8484 255.72 0.0115 0.000 97 105 0.34426 100 105 0.56072 102 105 -0.11583 8 Singlet-A 5.0195 247.01 0.0629 0.000 103 106 0.12823 103 107 -0.14386 104 106 0.64731 9 Singlet-A 5.0984 243.18 0.0040 0.000 97 105 0.41108 98 105 0.40914 99 105 -0.10599 100 105 -0.22613 102 106 -0.10958 103 106 0.26019 10 Singlet-A 5.1169 242.30 0.0121 0.000 98 105 -0.34360 102 106 -0.28645 103 106 0.49230 104 106 -0.14010 PT45492.400S 2022-06-15T06:48:22.000 -89.09853 -24.73318 -24.73268 -24.71407 -19.18669 -19.18643 -19.15826 -19.15727 -19.15181 -14.38932 -14.33674 -14.33607 -14.33520 -10.38671 -10.32889 -10.32803 -10.30063 -10.28518 -10.28454 -10.25496 -10.22302 -10.22202 -10.21865 -10.21280 -10.20348 -10.20044 -10.19988 -8.16083 -6.12343 -6.12337 -6.12161 -1.30603 -1.25386 -1.24702 -1.15954 -1.12506 -1.11162 -1.08519 -1.05165 -1.02567 -0.98369 -0.92843 -0.91563 -0.88883 -0.80245 -0.78506 -0.77051 -0.75699 -0.74695 -0.72599 -0.71754 -0.68093 -0.66148 -0.64410 -0.63124 -0.61245 -0.59907 -0.59555 -0.59482 -0.58720 -0.56523 -0.55077 -0.54298 -0.52996 -0.52319 -0.52126 -0.51677 -0.49725 -0.49650 -0.49119 -0.48559 -0.48395 -0.47766 -0.47236 -0.47062 -0.45131 -0.44904 -0.44689 -0.44452 -0.43841 -0.43266 -0.42941 -0.42419 -0.41956 -0.41098 -0.39941 -0.39437 -0.38645 -0.38409 -0.38167 -0.37200 -0.36969 -0.36744 -0.36598 -0.35130 -0.33829 -0.31539 -0.30829 -0.30518 -0.30219 -0.29538 -0.28711 -0.27883 -0.27129 -0.09873 -0.05957 -0.04193 -0.03401 -0.00477 0.00542 0.00880 0.00924 0.01518 0.01594 0.02521 0.02881 0.02974 0.03471 0.03491 0.04007 0.04529 0.04668 0.04925 0.05833 0.06024 0.06260 0.06468 0.06926 0.07147 0.07593 0.07888 0.08557 0.08743 0.08890 0.09654 0.09822 0.10064 0.10238 0.10714 0.11108 0.11408 0.11617 0.11842 0.12356 0.12724 0.13010 0.13383 0.13690 0.14040 0.14209 0.14661 0.14871 0.14994 0.15346 0.15500 0.15559 0.15958 0.16438 0.16676 0.17247 0.17339 0.17785 0.17929 0.18261 0.18569 0.18793 0.19064 0.19207 0.19671 0.19942 0.20558 0.20882 0.21170 0.21476 0.21650 0.22026 0.22238 0.22532 0.22765 0.22992 0.23494 0.23550 0.23613 0.23973 0.24171 0.24977 0.25353 0.25610 0.25796 0.26152 0.26321 0.26840 0.27073 0.27193 0.27746 0.27880 0.28216 0.28338 0.28502 0.28972 0.29207 0.29617 0.29892 0.30247 0.30372 0.30771 0.30820 0.31004 0.31653 0.31838 0.32156 0.32346 0.32513 0.33267 0.33493 0.33619 0.33859 0.34312 0.34734 0.35238 0.35364 0.35589 0.36299 0.36879 0.36949 0.37430 0.37750 0.38106 0.38201 0.38795 0.39094 0.39329 0.39630 0.40319 0.40603 0.40905 0.41200 0.41765 0.42124 0.42748 0.43267 0.43610 0.43705 0.44444 0.44884 0.45283 0.45699 0.46050 0.46219 0.46648 0.46961 0.47671 0.47826 0.48517 0.48894 0.50267 0.50746 0.51961 0.52169 0.52691 0.53567 0.53755 0.55384 0.55615 0.56070 0.56968 0.57158 0.57605 0.58538 0.58680 0.60206 0.60394 0.60636 0.61238 0.62045 0.62751 0.62992 0.63913 0.64295 0.65270 0.66275 0.66620 0.67298 0.67581 0.68426 0.68859 0.69316 0.70233 0.71101 0.71282 0.71531 0.72532 0.72702 0.73692 0.74032 0.74403 0.75025 0.75641 0.76360 0.76892 0.77747 0.78306 0.78423 0.79394 0.79717 0.81133 0.81604 0.82175 0.82440 0.83221 0.83811 0.84713 0.85351 0.86136 0.87883 0.89333 0.90097 0.90898 0.91010 0.92177 0.92762 0.93513 0.94230 0.94617 0.96000 0.96672 0.96939 0.97619 0.98079 0.98590 0.99570 1.00188 1.01271 1.01701 1.02691 1.03312 1.03993 1.04636 1.05139 1.05264 1.06252 1.07511 1.07636 1.08381 1.09334 1.09670 1.10477 1.10869 1.11327 1.13347 1.14151 1.14907 1.15526 1.17451 1.17926 1.18981 1.19367 1.20548 1.21150 1.22549 1.23314 1.23667 1.24247 1.24722 1.25392 1.26269 1.27847 1.28922 1.30040 1.30165 1.30745 1.31427 1.33015 1.34046 1.34888 1.35369 1.36537 1.36962 1.37278 1.38307 1.38918 1.39867 1.40638 1.41904 1.42690 1.42963 1.44369 1.45017 1.45821 1.46488 1.47083 1.47415 1.49220 1.49480 1.50749 1.50964 1.51553 1.52601 1.53671 1.54274 1.54310 1.55494 1.55957 1.56666 1.57204 1.58481 1.59091 1.59823 1.60719 1.61163 1.61719 1.62600 1.62784 1.64642 1.65167 1.65233 1.67361 1.67534 1.68420 1.69294 1.69884 1.70748 1.72154 1.72714 1.73174 1.73736 1.74063 1.74860 1.75497 1.75726 1.77735 1.78747 1.80098 1.80474 1.81079 1.81496 1.82959 1.84205 1.84884 1.85756 1.86902 1.88006 1.88824 1.89709 1.90435 1.91159 1.92087 1.93022 1.94883 1.95254 1.96886 1.97814 1.98367 1.99793 2.01017 2.02388 2.02960 2.03971 2.04282 2.04777 2.06028 2.07397 2.09487 2.10940 2.11712 2.12394 2.12961 2.13651 2.14181 2.15584 2.18651 2.19268 2.19761 2.21268 2.21309 2.22378 2.23978 2.26518 2.29064 2.31779 2.35083 2.37203 2.39793 2.40103 2.40814 2.42855 2.43506 2.44282 2.45266 2.48420 2.50230 2.50630 2.51933 2.52113 2.53035 2.53997 2.54676 2.55365 2.56639 2.57582 2.59715 2.60696 2.62404 2.64074 2.65884 2.67867 2.69392 2.70496 2.70631 2.71045 2.71726 2.72428 2.73024 2.73788 2.74175 2.74939 2.75189 2.76645 2.77166 2.78168 2.79085 2.79755 2.80435 2.80659 2.81109 2.82243 2.83038 2.83743 2.84105 2.85364 2.85502 2.86327 2.86855 2.87783 2.88736 2.90772 2.92030 2.92842 2.94897 2.96620 2.98097 2.98743 3.00584 3.01870 3.03555 3.04703 3.06048 3.06750 3.07843 3.08523 3.11324 3.12396 3.14948 3.15508 3.17147 3.19021 3.20547 3.23346 3.24180 3.24311 3.28134 3.28984 3.32562 3.35613 3.36081 3.37246 3.40395 3.43444 3.45732 3.48120 3.52038 3.54954 3.57844 3.58645 3.60652 3.63897 3.66043 3.66892 3.70969 3.74254 3.74837 3.77573 3.78339 3.78788 3.79097 3.79356 3.80033 3.80505 3.81458 3.81716 3.82366 3.83147 3.86481 3.96104 3.96345 3.98286 3.98445 3.99228 3.99789 4.01118 4.02031 4.04316 4.06125 4.06668 4.10014 4.10222 4.11251 4.12628 4.13977 4.19561 4.30876 4.43240 4.44241 4.50355 4.51620 4.64927 4.83628 4.84139 4.90179 4.90956 4.94044 4.96198 5.02104 5.02904 5.06704 5.09572 5.10925 5.12234 5.17258 5.19134 5.21657 5.25531 5.30588 5.37853 5.41169 5.72734 5.77030 5.85449 6.31061 6.33513 6.35180 6.36464 6.40813 6.48318 6.52315 6.74675 6.77999 8.23756 17.42490 17.43731 17.54241 23.58162 23.61889 23.81323 23.82036 23.86714 23.91328 23.92049 23.92729 23.94049 23.96724 23.99042 24.03648 24.06506 24.16581 35.53756 35.57090 35.68554 35.69742 49.88003 49.91722 49.92871 49.97535 49.98764 66.74313 66.77580 66.81416 189.36601 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 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.735348 -0.131336 -0.088351 -0.052457 -0.045634 -0.121457 -0.249363 -0.184045 -0.134351 0.084171 0.032712 0.166863 -0.164706 -0.701349 0.319864 0.037495 -0.349117 -0.464821 0.331697 -0.064691 -0.141620 -0.485029 -1.084533 0.149160 0.335954 -0.230597 -0.224523 0.229702 0.229394 0.226626 0.321598 0.182910 0.192572 0.189900 0.189994 0.193033 0.195890 0.192912 0.191526 0.188662 -0.00000 1.7125 -3.9338 -8.1457 9.2066 -140.4591 -156.3995 -159.2845 -13.5774 -0.2302 1.1554 11.5886 -4.3518 -7.2368 -13.5774 -0.2302 1.1554 15.3110 9.4522 -109.7002 35.1865 -62.0016 -39.6394 -16.4619 22.3204 17.0984 -62.1359 -5450.7881 -3261.9121 -1929.5665 35.0754 73.9366 -208.4688 5.4432 44.9714 68.9104 -1257.0041 -1082.8446 -774.7713 98.7228 -27.4640 46.4328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum triafamone CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.576216 RMSD=7.125e-09 PG=C01 [X(C14H13F3N4O5S1)] 0 0.214658287 1.5531279958 1.0276977211 0 3.1690128798 1.3137476746 -1.1493605973 0 0.9949258236 3.8756661645 1.9737055927 0 2.6299527794 2.5105356046 1.4394569615 0 0.4539462694 0.7724516388 2.2395566974 0 -1.0924743126 2.1428976419 0.7490767393 0 0.1309124814 -2.7977998658 1.83345677 0 -4.0571188269 -0.1170043392 0.5796376618 0 -2.0208255761 -1.7118573939 -3.1496634805 0 0.6405037595 0.6209083911 -0.286030754 0 -0.9293774899 -1.8484376767 -1.1976872127 0 -1.9874903704 -1.1083499255 0.7984684554 0 -3.1031444843 -0.8874835886 -1.291482622 0 1.7457507544 -0.2770143442 -0.153887191 0 1.5883961876 -1.5421733235 0.4382451408 0 3.0138070901 0.0877212822 -0.5968410071 0 0.266296678 1.1284335122 -1.6315367596 0 1.4296748599 2.9911876034 1.0477138858 0 2.6978527066 -2.3784747013 0.5971153006 0 0.25962245 -2.0319476187 0.8954464325 0 4.1136616731 -0.742901521 -0.4782737478 0 3.9479133154 -1.9852287708 0.130784933 0 -0.9704870173 -1.620510307 0.1047536788 0 -3.011597409 -0.723361844 0.0345281604 0 -2.0480197549 -1.4684667031 -1.8460329574 0 -4.0388499359 0.1573169949 2.0049260646 0 -3.1617830021 -1.3268679516 -3.957405458 0 -0.8085881862 1.2926967234 -1.6617750798 0 0.5232065801 0.3490930528 -2.3453973198 0 0.7986907944 2.0455955267 -1.8859087653 0 1.489924138 3.4519733283 0.0611807261 0 2.5629031797 -3.3472327263 1.0607711367 0 5.0759984547 -0.4058567003 -0.8427946127 0 4.7991371623 -2.6458014721 0.2377279293 0 -3.9959802223 -0.7741844226 2.5687706258 0 -4.9754541229 0.675045029 2.19737609 0 -3.1909684804 0.7950167412 2.2529603549 0 -2.8982896068 -1.6274756573 -4.9685988592 0 -3.3120479536 -0.2483908903 -3.9074127643 0 -4.0564321365 -1.8527180238 -3.6242134677 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2147,1.5531,1.0277;3.169,1.3137,-1.1494;.9949,3.8757,1.9737;2.63,2.5105,1.4395;.4539,.7725,2.2396;-1.0925,2.1429,.7491;.1309,-2.7978,1.8335;-4.0571,-.117,.5796;-2.0208,-1.7119,-3.1497;.6405,.6209,-.286;-.9294,-1.8484,-1.1977;-1.9875,-1.1083,.7985;-3.1031,-.8875,-1.2915;1.7458,-.277,-.1539;1.5884,-1.5422,.4382;3.0138,.0877,-.5968;.2663,1.1284,-1.6315;1.4297,2.9912,1.0477;2.6979,-2.3785,.5971;.2596,-2.0319,.8954;4.1137,-.7429,-.4783;3.9479,-1.9852,.1308;-.9705,-1.6205,.1048;-3.0116,-.7234,.0345;-2.048,-1.4685,-1.846;-4.0389,.1573,2.0049;-3.1618,-1.3269,-3.9574;-.8086,1.2927,-1.6618;.5232,.3491,-2.3454;.7987,2.0456,-1.8859;1.4899,3.452,.0612;2.5629,-3.3472,1.0608;5.076,-.4059,-.8428;4.7991,-2.6458,.2377;-3.996,-.7742,2.5688;-4.9755,.675,2.1974;-3.191,.795,2.253;-2.8983,-1.6275,-4.9686;-3.312,-.2484,-3.9074;-4.0564,-1.8527,-3.6242; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #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 triafamone CONF13 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 33 34 35 36 37 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1340 A 1178 A 1178 1723 1340 104 104 3030.7130402303 40 40 40 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 -0.0552214804 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.677648 0.000000 2.626391 4.587333 0.000000 2.630556 2.902562 2.195977 0.000000 1.461272 4.375997 3.161214 2.897602 0.000000 1.460840 4.738336 2.976481 3.803715 2.547758 0.000000 4.425702 5.918790 6.730627 5.880380 3.607764 5.204138 0.000000 4.608490 7.566602 6.588475 7.236034 4.888371 3.731619 5.128190 0.000000 5.753943 6.331660 8.158682 7.779355 6.429617 5.560679 5.535407 4.538473 0.000000 1.666211 2.760203 3.978124 3.241282 2.536998 2.528065 4.054562 4.833379 4.552457 0.000000 4.222772 5.176732 6.821000 6.214822 4.538424 4.443788 3.348632 3.992432 2.240563 3.064851 0.000000 3.462004 6.020807 5.925910 5.901524 3.402170 3.372552 2.900530 2.305215 3.994130 3.327586 2.377387 0.000000 4.726838 6.648727 7.081188 7.202289 5.279822 4.170118 4.886070 2.237140 2.303007 4.159457 2.378549 2.379362 0.000000 2.662669 2.355242 4.726007 3.330314 2.915255 3.837556 3.593271 5.851236 5.022006 1.430139 3.273408 3.941470 5.017826 0.000000 3.437368 3.629756 5.662405 4.302524 3.144708 4.567650 2.376441 5.824340 5.091990 2.470222 3.018155 3.620073 5.042929 1.405706 0.000000 3.552714 1.353701 5.003211 3.188085 3.881610 4.785059 4.748017 7.171053 5.924771 2.452236 4.433783 5.328269 6.233029 1.391836 2.399949 0.000000 2.693429 2.948321 4.590856 4.114375 3.891953 2.922793 5.238303 5.013215 3.950049 1.485934 3.237225 3.998460 3.941154 2.519428 3.628234 3.114882 0.000000 1.882732 3.265921 1.352320 1.350983 2.700986 2.677689 5.984693 6.323358 7.186276 2.831941 5.833432 5.342785 6.407994 3.496411 4.576899 3.693799 3.464345 0.000000 4.670027 4.111530 6.626405 4.961509 4.202507 5.901905 2.879853 7.123496 6.062067 3.742851 4.081550 4.858621 6.280241 2.426240 1.398404 2.758166 4.814329 5.535755 0.000000 3.587796 4.882568 6.050059 5.152530 3.115935 4.390777 1.217768 4.732969 4.654655 2.928925 2.414250 2.431451 4.171410 2.527740 1.488137 3.782255 4.046443 5.159854 2.480736 0.000000 4.768850 2.360620 6.088504 4.057578 4.803792 6.077670 5.042717 8.262722 6.760705 3.736276 5.212678 6.244011 7.263918 2.435011 2.802821 1.383356 4.431041 4.845188 2.415797 4.289798 0.000000 5.221266 3.623355 6.816640 4.864313 4.925396 6.544404 4.257800 8.232392 6.816298 4.231388 5.056829 6.036865 7.276352 2.801527 2.420362 2.387282 5.133709 5.652168 1.390956 3.767012 1.393486 0.000000 3.511179 5.226675 6.128930 5.640048 3.508940 3.820114 2.363791 3.466027 3.420934 2.787824 1.322873 1.333358 2.652363 3.041352 2.581712 4.391456 3.478654 5.283721 3.778048 1.519093 5.192175 4.931973 0.000000 4.071550 6.614480 6.400289 6.652744 4.371453 3.522649 4.173105 1.325869 3.478193 3.904826 2.668293 1.334397 1.339262 4.781954 4.689710 6.112445 4.116978 5.877867 5.971074 3.626907 7.143715 7.073639 2.230681 0.000000 4.744268 5.953444 7.239453 6.964936 5.289007 4.548584 4.478115 3.427362 1.326435 3.745298 1.347624 2.669595 1.326030 4.321529 4.294983 5.440983 3.485105 6.352688 5.414831 3.627455 6.353230 6.334514 2.233778 2.240574 0.000000 4.582095 7.952367 6.258274 7.094387 4.540777 3.768397 5.113613 1.451562 5.842605 5.230655 4.893731 2.695464 3.582382 6.189566 6.083474 7.517580 5.718498 6.233125 7.334530 4.949817 8.569721 8.478873 4.023205 2.390253 4.629953 0.000000 6.674278 7.411946 8.917548 8.797499 7.475492 6.202603 6.821992 4.780184 1.449982 5.632957 3.587717 4.903575 2.702525 6.297049 6.475516 7.171636 4.815589 8.048497 7.495657 5.979408 8.085634 8.227668 4.624840 4.040088 2.391320 6.206565 0.000000 2.889312 4.010526 4.810521 4.787936 4.133405 2.572089 5.461819 4.190959 3.565204 2.108042 3.177529 3.634231 3.186737 3.355945 4.265221 4.146897 1.087784 3.903335 5.556547 4.328246 5.456453 6.048336 3.410808 3.434412 3.032188 5.016809 4.203518 0.000000 3.594812 3.059633 5.595881 4.841006 4.604979 3.924784 5.245918 5.454581 3.371418 2.080537 2.873392 4.279209 3.973699 2.586376 3.529898 3.054317 1.087645 4.394946 4.563671 4.030124 4.191655 4.827955 3.480474 4.394206 3.188117 6.306699 4.357357 1.769578 0.000000 3.012096 2.587766 4.276013 3.824624 4.331190 3.244861 6.143133 5.859577 4.864689 2.148108 4.315480 4.991599 4.917379 3.048170 4.347115 3.225168 1.090566 3.146177 5.417068 4.965168 4.554798 5.498382 4.531342 5.086600 4.522608 6.488913 5.599104 1.788977 1.779085 0.000000 2.483158 2.976031 2.020468 2.021291 3.605331 2.975846 6.636832 6.616350 7.021398 2.976071 5.960883 5.782089 6.461955 3.743935 5.009329 3.751454 3.124323 1.090505 5.978331 5.681816 4.977146 5.967388 5.637873 6.139856 6.353365 6.723113 7.786189 3.593635 4.044011 2.499372 0.000000 5.434049 5.193919 7.447300 5.870379 4.775880 6.603065 2.610268 7.381772 6.435276 4.610384 4.420752 5.078137 6.609657 3.401378 2.143698 3.840560 5.705656 6.438940 1.082442 2.657519 3.399419 2.153644 4.047269 6.246033 5.765404 7.533687 7.876294 6.348871 5.424497 6.393588 6.955549 0.000000 5.564979 2.586043 6.551280 4.438148 5.679143 6.861506 6.110449 9.247734 7.575764 4.586703 6.186399 7.285610 8.205587 3.403196 3.885312 2.134654 5.109735 5.330066 3.408833 5.372442 1.082851 2.171370 6.239649 8.141235 7.272363 9.565936 8.854948 6.179334 4.853419 5.039153 5.344151 4.311717 0.000000 6.266778 4.501039 7.746947 5.721654 5.879835 7.609481 4.935765 9.216560 7.671934 5.314127 5.959202 6.981153 8.238703 3.884287 3.401038 3.369875 6.187539 6.617023 2.148492 4.627808 2.145592 1.082763 5.861524 8.046405 7.253395 9.438775 9.094778 7.111010 5.824561 6.520936 6.940095 2.483978 2.502306 0.000000 5.051808 8.337931 6.847215 7.481158 4.722532 4.500111 4.654777 2.095775 6.122169 5.620779 4.974362 2.698086 3.963779 6.373972 6.026127 7.739580 6.279295 6.777121 7.160207 4.742588 8.663241 8.397371 3.992650 2.719187 4.875148 1.089703 6.602448 5.685858 6.770070 7.126303 7.365023 7.205109 9.699239 9.289284 0.000000 5.392258 8.828416 6.777864 7.860387 5.430438 4.396555 6.186119 2.021821 6.558808 6.140784 5.853645 3.750382 4.256662 7.183972 7.148058 8.484155 6.507080 6.907381 8.412161 6.035632 9.580277 9.538047 5.068373 3.238856 5.432649 1.087339 6.721488 5.712908 7.139909 7.203636 7.353623 8.619595 10.556642 10.507658 1.788175 0.000000 3.697877 7.231475 5.204815 6.122738 3.645009 2.912409 4.911131 2.093325 6.069761 4.599671 4.899961 2.680804 3.924487 5.595834 5.621208 6.864465 5.210870 5.256057 6.891378 4.662741 7.948739 7.949656 3.921747 2.694270 4.819900 1.089534 6.562918 4.609618 5.927802 5.883160 5.811546 7.189338 8.908902 8.929848 1.791695 1.789377 0.000000 7.467413 7.749164 9.676636 9.420604 8.303893 7.082972 7.537485 5.865777 2.021284 6.285279 4.259720 5.861579 3.756426 6.824390 7.026492 7.550302 5.361495 8.732660 7.928303 6.672558 8.373348 8.544132 5.427281 5.085424 3.240164 7.288101 1.087339 4.881531 4.742852 6.054923 8.387843 8.314776 9.061119 9.348433 7.664527 7.808163 7.622667 0.000000 6.327594 7.214657 8.375286 8.456244 7.280801 5.685742 7.163173 4.550386 2.093603 5.430723 3.947136 4.963799 2.700957 6.298500 6.676299 7.147678 4.458678 7.584991 7.806852 6.245427 8.194187 8.487089 4.843872 3.981804 2.708438 5.970644 1.090042 3.699345 4.184024 5.123185 7.245783 8.294620 8.931741 9.419187 6.533389 6.394380 6.249284 1.788627 0.000000 7.175115 8.267917 9.469282 9.454443 7.849766 6.623870 6.943572 4.548084 2.094930 6.270845 3.958095 4.939101 2.698531 6.941998 6.961616 7.932123 5.616405 8.682609 7.982255 6.252022 8.824911 8.842348 4.845841 3.969070 2.709852 5.977270 1.089923 4.928822 5.239889 6.464578 8.513751 8.246105 9.655619 9.693538 6.286489 6.412885 6.503899 1.788687 1.791138 0.000000 C14H13F3N4O5S 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 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.949,1.5985,-.0676;3.0003,-.8798,-1.8494;2.6535,3.5224,-.6071;3.5637,1.5406,-.3498;1.2274,1.5037,1.3638;-.1227,2.4494,-.5788;-.3244,-1.295,3.0298;-3.5958,1.8575,.651;-3.2185,-2.049,-1.6281;.6968,.0591,-.6531;-1.7652,-1.6351,.0262;-1.9748,.356,1.3083;-3.4586,-.0519,-.5066;1.4474,-1.0171,-.0839;1.0483,-1.6263,1.1184;2.6056,-1.4797,-.7018;.1729,-.0658,-2.038;2.5249,2.208,-.898;1.8295,-2.6438,1.6752;-.2018,-1.2272,1.8201;3.3695,-2.5088,-.1813;2.9745,-3.0887,1.0227;-1.3931,-.7982,.9807;-2.9801,.6932,.4982;-2.8284,-1.2055,-.6818;-3.1229,2.7663,1.6794;-4.3415,-1.6854,-2.4702;-.7607,.4873,-2.1146;-.029,-1.1214,-2.205;.8882,.2904,-2.7801;2.4741,2.0466,-1.9753;1.5134,-3.0992,2.6048;4.2606,-2.8279,-.7073;3.5639,-3.8913,1.448;-3.2392,2.3158,2.6647;-3.7589,3.6432,1.5851;-2.0809,3.0279,1.4979;-4.4595,-2.525,-3.151;-4.1172,-.774,-3.0245;-5.2401,-1.5541,-1.8674; 0.2467756 0.1615478 0.1336591 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= 1178 RedAO= T EigKep= 1.18D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.78D-07 NBFU= 1174 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= 1323 1323 1323 1323 1323 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57993052983 -1834.72148141722 -0.141550887399 -1834.71794368574 0.003537731483 -1834.72439637372 -0.006452687980 -1834.72452053678 -0.000124163054 -1834.72453850201 -0.000017965237 -1834.72454217231 -0.000003670297 -1834.72454249643 -0.000000324121 -1834.72454252889 -0.000000032460 -1834.72454253292 -0.000000004030 -1834.72454253292 0.000000000003 -1834.72454253325 -0.000000000333 -1834.72454253 12 1.828259340646e+03 -1.037902071035e+04 3.685366409679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243097581 LenY= 4241300641 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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3.40033 3.40619 3.41643 3.42668 3.42945 3.43714 3.44593 3.45266 3.45464 3.46633 3.48279 3.48966 3.49274 3.50437 3.51323 3.52227 3.53132 3.53518 3.54272 3.55460 3.56467 3.57044 3.57304 3.57690 3.58322 3.59623 3.59986 3.60611 3.61210 3.61971 3.62718 3.62874 3.63774 3.64938 3.65201 3.65801 3.66264 3.67579 3.67943 3.69620 3.70051 3.70525 3.70957 3.71505 3.72029 3.73567 3.74330 3.75742 3.76429 3.77073 3.77844 3.78501 3.79760 3.80621 3.81532 3.82184 3.83606 3.84165 3.84787 3.85672 3.86702 3.87404 3.88078 3.88122 3.90138 3.91807 3.92521 3.94382 3.95881 3.97856 4.00747 4.02147 4.03181 4.03825 4.06243 4.07473 4.10744 4.11853 4.15461 4.16384 4.16982 4.17889 4.18644 4.19482 4.20733 4.22036 4.23091 4.24182 4.25370 4.26087 4.27342 4.27908 4.28762 4.29559 4.29754 4.30289 4.31579 4.32510 4.33192 4.34770 4.35436 4.36185 4.36565 4.36908 4.37872 4.38352 4.39448 4.39866 4.40694 4.41177 4.41736 4.42177 4.43751 4.43829 4.44622 4.46107 4.46575 4.47658 4.47986 4.49719 4.49986 4.51561 4.51984 4.53639 4.54537 4.55575 4.56452 4.57071 4.57621 4.58361 4.59543 4.60165 4.62167 4.63948 4.64469 4.66519 4.66855 4.68594 4.69334 4.70317 4.71466 4.72308 4.72581 4.73063 4.75446 4.76054 4.77337 4.78290 4.80011 4.80977 4.81490 4.81967 4.82626 4.84249 4.85042 4.86245 4.87168 4.89926 4.90365 4.90749 4.92240 4.93050 4.94404 4.96589 4.98773 5.00520 5.02294 5.02543 5.02877 5.05152 5.05768 5.06739 5.07403 5.08220 5.08709 5.11091 5.11746 5.12421 5.12752 5.13705 5.15003 5.16037 5.17393 5.18280 5.23190 5.23624 5.24253 5.25339 5.26162 5.27896 5.29164 5.31642 5.31980 5.33652 5.34603 5.35651 5.36891 5.41339 5.43237 5.43573 5.45190 5.46582 5.47461 5.48092 5.48639 5.51680 5.54267 5.55691 5.57601 5.57900 5.61055 5.66635 5.67504 5.68085 5.69363 5.70422 5.71354 5.72453 5.73811 5.76073 5.81593 5.82031 5.83913 5.85167 5.85940 5.86259 5.86839 5.88905 5.90664 5.92060 5.92526 5.95177 5.96263 5.98013 5.98239 6.01252 6.03666 6.07098 6.08133 6.14477 6.24499 6.28429 6.30834 6.34189 6.37925 6.43791 6.45079 6.48387 6.49916 6.53590 6.54675 6.55107 6.58429 6.59667 6.60430 6.61802 6.62285 6.63081 6.63313 6.65184 6.65580 6.67388 6.67453 6.70989 6.72920 6.74780 6.74824 6.76566 6.79278 6.80082 6.82103 6.87480 6.90002 6.90672 6.94564 6.95839 6.98530 7.00257 7.07936 7.08731 7.13136 7.16550 7.18599 7.20432 7.25172 7.25671 7.27028 7.28978 7.29546 7.30831 7.32682 7.33306 7.34220 7.35547 7.36497 7.36667 7.37121 7.38174 7.38474 7.38991 7.40083 7.43223 7.43365 7.44331 7.45675 7.49199 7.51080 7.53124 7.54826 7.56247 7.59728 7.60954 7.62457 7.63683 7.64890 7.65674 7.66983 7.69616 7.70025 7.73537 7.76419 7.79018 7.84816 7.88539 7.91320 7.91712 7.92030 7.93286 7.93560 7.94857 7.95339 7.98071 7.98885 8.01303 8.03396 8.05087 8.05788 8.10028 8.10806 8.16544 8.16922 8.19715 8.26393 8.29434 8.31495 8.33351 8.41102 8.41949 8.45635 8.48196 8.52070 8.80014 8.86080 8.91296 9.22812 9.37791 10.38611 10.43710 10.46657 10.48730 10.53850 10.59164 10.60252 10.62950 10.69003 10.70760 10.72221 10.74970 10.97430 11.05002 11.18131 11.23314 11.25542 11.34794 11.35963 11.80119 14.35717 14.36611 14.39111 14.40051 14.40396 14.41254 14.41848 14.43747 14.44373 14.48318 14.48663 14.49080 14.49949 14.51716 14.53869 14.55277 14.65030 14.65715 14.79619 14.79990 15.01092 15.02803 15.06629 15.09172 15.11983 17.89957 17.97548 18.18392 19.28830 19.28978 19.32290 19.33074 19.35474 19.37056 19.38863 19.39521 19.40322 19.43162 19.43790 19.51555 19.64248 19.76084 19.79509 24.10581 24.27533 24.29718 24.30335 24.40067 24.93315 24.96322 25.03775 25.07134 25.20055 25.21152 25.36584 25.40484 25.78346 36.02185 36.30601 36.31541 36.44877 50.07968 50.17972 50.27809 50.29092 50.44219 66.96379 66.99928 67.04805 190.31057 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 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.648608 -0.572735 -0.396267 -0.352996 -0.421828 -0.563513 -0.820566 -0.659512 -0.609450 0.758797 -0.887483 -0.886494 -1.065649 -0.239630 0.472004 0.393390 -0.177873 0.526778 -0.381749 0.466938 -0.339273 -0.234003 0.331066 1.391854 1.437566 -0.137342 -0.109285 0.193791 0.192321 0.188578 0.242358 0.174634 0.175731 0.167889 0.180786 0.165159 0.212639 0.166637 0.187662 0.180460 -0.00000 1.5809 -3.8250 -8.1318 9.1244 -139.5326 -155.3931 -158.5472 -13.4395 -0.0123 1.5341 11.6250 -4.2355 -7.3895 -13.4395 -0.0123 1.5341 15.3750 12.5601 -108.7445 32.7874 -58.9217 -39.0517 -14.8652 22.6545 15.3043 -60.5597 -5428.3150 -3244.1715 -1925.5275 35.4129 67.8506 -196.0082 6.3198 42.4484 70.1262 -1252.1309 -1083.3752 -774.2772 99.4455 -25.2111 48.1046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-330 APULGAR 2022-06-15T00:00:00.000 0 Single Point triafamone CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.7245425 RMSD=5.770e-09 Dipole=1.3048167,0.8338605,-3.2386768 Quadrupole=14.1513106,-8.5527547,-5.5985559,-1.9773259,-1.0242955,-1.0970695 PG=C01 [X(C14H13F3N4O5S1)] 0 0.214658287 1.5531279958 1.0276977211 0 3.1690128798 1.3137476746 -1.1493605973 0 0.9949258236 3.8756661645 1.9737055927 0 2.6299527794 2.5105356046 1.4394569615 0 0.4539462694 0.7724516388 2.2395566974 0 -1.0924743126 2.1428976419 0.7490767393 0 0.1309124814 -2.7977998658 1.83345677 0 -4.0571188269 -0.1170043392 0.5796376618 0 -2.0208255761 -1.7118573939 -3.1496634805 0 0.6405037595 0.6209083911 -0.286030754 0 -0.9293774899 -1.8484376767 -1.1976872127 0 -1.9874903704 -1.1083499255 0.7984684554 0 -3.1031444843 -0.8874835886 -1.291482622 0 1.7457507544 -0.2770143442 -0.153887191 0 1.5883961876 -1.5421733235 0.4382451408 0 3.0138070901 0.0877212822 -0.5968410071 0 0.266296678 1.1284335122 -1.6315367596 0 1.4296748599 2.9911876034 1.0477138858 0 2.6978527066 -2.3784747013 0.5971153006 0 0.25962245 -2.0319476187 0.8954464325 0 4.1136616731 -0.742901521 -0.4782737478 0 3.9479133154 -1.9852287708 0.130784933 0 -0.9704870173 -1.620510307 0.1047536788 0 -3.011597409 -0.723361844 0.0345281604 0 -2.0480197549 -1.4684667031 -1.8460329574 0 -4.0388499359 0.1573169949 2.0049260646 0 -3.1617830021 -1.3268679516 -3.957405458 0 -0.8085881862 1.2926967234 -1.6617750798 0 0.5232065801 0.3490930528 -2.3453973198 0 0.7986907944 2.0455955267 -1.8859087653 0 1.489924138 3.4519733283 0.0611807261 0 2.5629031797 -3.3472327263 1.0607711367 0 5.0759984547 -0.4058567003 -0.8427946127 0 4.7991371623 -2.6458014721 0.2377279293 0 -3.9959802223 -0.7741844226 2.5687706258 0 -4.9754541229 0.675045029 2.19737609 0 -3.1909684804 0.7950167412 2.2529603549 0 -2.8982896068 -1.6274756573 -4.9685988592 0 -3.3120479536 -0.2483908903 -3.9074127643 0 -4.0564321365 -1.8527180238 -3.6242134677