Gaussian 16 GINC-DEPAZ09 APULGAR Optimization triafamone CONF23 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:.2655,1.7961,-.7125;3.2216,1.0242,1.4959;1.3313,3.7539,.6148;2.6699,2.7251,-.7707;-1.0345,2.3142,-.3384;.5072,1.2137,-2.018;.192,-2.0457,-2.4672;-2.3604,-1.9525,2.4975;-4.0732,.0292,-1.1539;.7255,.7064,.4268;-1.9931,-.7411,-1.2545;-1.0341,-1.7497,.6473;-3.2467,-.9481,.7315;1.7696,-.2047,.1348;1.569,-1.3057,-.7018;3.0229,-.0318,.7048;.2893,.8931,1.8183;1.4311,3.2112,-.6058;2.6228,-2.1741,-.97;.2658,-1.5612,-1.3641;4.0636,-.9077,.4786;3.8553,-1.985,-.3679;-1.0074,-1.3037,-.5974;-2.1905,-1.5486,1.2628;-3.0947,-.5687,-.52;-1.2834,-2.6086,3.1695;-5.3058,.2624,-.4701;.5543,-.0043,2.3694;-.7907,1.0039,1.862;.7579,1.7476,2.3006;1.1944,3.9458,-1.3787;2.469,-3.0199,-1.6259;5.0236,-.7389,.9485;4.6626,-2.6777,-.5595;-.4201,-1.9526,3.268;-.9923,-3.5233,2.6564;-1.6636,-2.8552,4.1562;-5.1647,.9106,.3934;-5.7682,-.672,-.1554;-5.9492,.7574,-1.1915; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880232/Gau-14528.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880232/" 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 CONF23 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 1.4486 1.4498 1.6423 1.8365 1.3344 1.3395 1.3409 1.207 1.3102 1.429 1.3103 1.4287 1.4161 1.4702 1.3114 1.3352 1.3225 1.3253 1.3261 1.3165 1.3972 1.3876 1.3915 1.4841 1.3789 1.086 1.0866 1.0873 1.0923 1.3847 1.0814 1.5083 1.3858 1.0821 1.081 1.0887 1.0885 1.0858 1.0889 1.089 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 121.7263 108.0338 106.2013 108.1452 104.8326 107.0479 119.14 119.1605 119.366 119.2888 119.7105 113.5673 113.8042 114.7966 121.641 120.0685 118.2781 119.896 121.9335 118.1341 118.4661 119.1798 122.3538 107.6342 110.2368 113.064 107.8414 108.613 109.2956 108.5274 107.4488 109.8466 109.136 110.8675 110.9203 120.3329 119.8234 119.8118 122.0479 118.782 119.0115 118.7204 119.9527 121.3219 120.3671 120.0139 119.6187 126.9446 116.9353 115.9714 120.2713 114.4487 125.2798 114.135 120.3406 125.5239 111.3147 111.4495 105.5286 109.6903 109.4101 109.3439 111.3949 111.3823 105.5224 109.6701 109.4029 109.3653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 163.1691 -31.4399 29.6442 -164.9648 -82.8301 82.5609 53.954 171.8418 -67.4026 -175.9979 -58.1101 62.6455 -61.2786 56.6093 177.3649 0.1116 -179.7703 62.1292 -60.683 -179.273 179.6923 -0.0649 61.6143 -61.1812 -179.7576 -75.1653 106.1358 119.506 -59.1929 170.8164 53.4404 -69.2262 -23.8436 -141.2196 96.1138 3.3779 178.7421 178.0453 -2.2122 -2.017 -177.4198 179.3561 -0.7756 -178.4092 1.7157 179.6348 -0.093 179.6511 1.8889 -1.6275 -179.3897 -1.78 178.4164 179.4778 -0.3258 2.7046 -179.3552 -179.4489 -1.5088 145.325 -39.3107 -32.4751 142.8892 -178.5986 0.6014 1.2036 -179.5964 -1.8207 178.3797 -179.7612 0.4392 -45.2909 130.5888 139.1919 -44.9284 -0.1201 179.6803 -179.3087 0.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3064.1509234553 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= 5.27D-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) 0.00095 0.00245 0.00679 0.00942 0.01311 0.01489 0.01682 0.01749 0.01939 0.02077 0.02155 0.02247 0.02275 0.02290 0.02329 0.02349 0.02592 0.02665 0.02712 0.02733 0.02862 0.03393 0.04020 0.05085 0.05527 0.06262 0.06615 0.07250 0.07882 0.08276 0.08312 0.09900 0.10102 0.10227 0.10606 0.10803 0.10873 0.14122 0.14883 0.15778 0.15959 0.15993 0.16000 0.16000 0.16007 0.16012 0.16018 0.16074 0.16080 0.16193 0.16594 0.18742 0.21477 0.22072 0.23040 0.23560 0.23728 0.23957 0.24251 0.24702 0.24819 0.24924 0.24990 0.24997 0.25000 0.25007 0.25033 0.25332 0.25451 0.25929 0.27904 0.28776 0.30638 0.31785 0.34091 0.34301 0.34609 0.34937 0.34961 0.34992 0.35056 0.35198 0.35279 0.35299 0.35460 0.35738 0.35765 0.35849 0.35897 0.38489 0.41073 0.41552 0.42529 0.43428 0.44021 0.47053 0.47909 0.48818 0.49323 0.54480 0.55642 0.56358 0.56951 0.57373 0.59740 0.60499 0.62386 0.64042 0.64476 0.65198 0.91823 0.94494 0.96798 1.02281 -5.69585695e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 2.76143 2.76266 3.14655 3.55327 2.55674 2.55432 2.55273 2.30095 2.50610 2.74227 2.50648 2.73955 2.70271 2.80869 2.49814 2.54593 2.52275 2.52167 2.52916 2.50752 2.65768 2.63135 2.64266 2.81515 2.61439 2.05485 2.05577 2.05764 2.06272 2.62800 2.04545 2.87132 2.63233 2.04638 2.04616 2.05883 2.05961 2.05474 2.05974 2.05984 2.05478 2.11724 1.88102 1.84297 1.88686 1.83910 1.88580 2.07391 2.07441 2.07434 2.06624 2.08126 1.97907 1.98475 1.99705 2.11906 2.10360 2.06053 2.09114 2.13322 2.05880 2.06489 2.07668 2.14157 1.86163 1.90216 1.95570 1.89795 1.91495 1.92947 1.88679 1.88721 1.90727 1.89826 1.94068 1.94205 2.10287 2.07609 2.10379 2.13363 2.07867 2.06866 2.07039 2.08287 2.12979 2.09919 2.09599 2.08800 2.21551 2.04605 2.02086 2.09756 1.99429 2.19129 1.98623 2.10088 2.19607 1.92708 1.92337 1.82657 1.92845 1.92827 1.92787 1.92413 1.92577 1.82755 1.92866 1.92763 1.92789 2.88875 -0.62438 0.57158 -2.94154 -1.41063 1.35943 1.03481 3.08712 -1.07967 -2.98793 -0.93562 1.18077 -0.97416 1.07815 -3.08864 -0.01453 3.13727 1.06143 -1.07382 3.13656 -3.12450 0.01574 1.06219 -1.07295 3.13564 -1.37844 1.76250 2.13792 -1.00432 2.91626 0.87004 -1.27109 -0.59837 -2.64459 1.49747 0.07932 -3.10651 3.08824 -0.05192 -0.04792 3.13735 3.13560 -0.01743 -3.11292 0.03951 3.14134 -0.00178 3.11222 -0.03726 -0.02874 3.10497 -0.01124 3.14111 3.12973 -0.00111 0.04012 -3.13290 -3.09392 0.01624 2.59865 -0.61513 -0.55068 2.51872 -3.11100 0.01376 0.01977 -3.13866 -0.02123 3.11822 -3.13090 0.00856 -0.86231 2.24002 2.34915 -0.83170 -0.00845 3.13527 -3.13273 0.01099 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -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 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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0.00001 0.00002 0.00001 0.00015 0.00003 0.00016 0.00000 0.00014 -0.00005 -0.00004 -0.00008 -0.00002 -0.00000 -0.00004 -0.00005 -0.00004 -0.00008 0.00007 -0.00009 0.00038 0.00036 0.00035 -0.00022 0.00002 0.00011 0.00010 0.00010 -0.00011 0.00002 -0.00027 -0.00014 -0.00034 -0.00038 -0.00036 -0.00018 -0.00023 -0.00020 -0.00003 -0.00004 0.00015 -0.00011 0.00004 0.00004 -0.00008 0.00010 -0.00005 -0.00022 -0.00005 0.00022 0.00009 0.00013 -0.00004 0.00001 0.00003 -0.00007 0.00015 0.00005 0.00001 0.00000 -0.00003 -0.00004 -0.00012 -0.00000 -0.00008 0.00004 -0.00014 -0.00003 -0.00004 0.00007 -0.00000 -0.00009 0.00001 -0.00008 0.00002 0.00002 -0.00010 -0.00010 0.00001 0.00010 -0.00010 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 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 0.00003 -0.00000 -0.00007 0.00008 -0.00007 0.00003 -0.00005 0.00000 0.00003 0.00004 -0.00010 -0.00001 0.00000 -0.00003 -0.00005 0.00006 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00010 -0.00000 -0.00005 0.00002 0.00007 0.00006 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00007 -0.00006 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00014 0.00006 0.00005 -0.00004 0.00007 -0.00002 -0.00003 -0.00006 -0.00002 -0.00008 -0.00010 -0.00007 -0.00000 -0.00003 0.00001 -0.00012 0.00003 0.00014 0.00014 0.00016 0.00005 0.00001 0.00008 0.00007 0.00007 -0.00002 -0.00008 0.00004 -0.00003 0.00002 0.00004 0.00003 -0.00004 -0.00002 -0.00003 0.00008 0.00002 -0.00006 -0.00001 -0.00002 0.00004 0.00005 -0.00012 0.00002 0.00017 -0.00005 -0.00010 -0.00004 -0.00001 0.00003 0.00006 -0.00000 0.00009 -0.00007 0.00003 -0.00005 -0.00005 -0.00008 -0.00008 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00005 -0.00012 0.00003 0.00012 0.00002 0.00011 -0.00002 -0.00008 0.00001 -0.00005 0.00002 -0.00006 0.00009 0.00000 0.00002 0.00000 -0.00005 -0.00001 0.00002 -0.00003 -0.00004 0.00002 -0.00001 0.00006 -0.00002 0.00006 0.00002 0.00003 0.00003 -0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00006 0.00005 -0.00000 -0.00004 -0.00005 -0.00002 0.00007 0.00009 -0.00013 -0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00015 -0.00000 0.00007 0.00005 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00006 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00006 0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00004 0.00002 0.00002 0.00015 0.00020 0.00007 0.00012 0.00007 0.00012 -0.00007 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 0.00052 0.00050 0.00051 -0.00016 0.00003 0.00019 0.00018 0.00018 -0.00013 -0.00007 -0.00023 -0.00017 -0.00032 -0.00035 -0.00032 -0.00023 -0.00025 -0.00023 0.00005 -0.00002 0.00009 -0.00012 0.00001 0.00007 -0.00003 -0.00001 -0.00003 -0.00005 -0.00010 0.00012 0.00005 0.00013 -0.00001 0.00007 0.00003 0.00002 0.00009 0.00008 -0.00004 -0.00004 -0.00011 -0.00011 -0.00012 -0.00003 -0.00005 0.00005 -0.00010 -0.00005 -0.00009 -0.00004 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00006 -0.00009 -0.00015 0.00004 0.00004 -0.00002 -0.00001 2.76145 2.76266 3.14649 3.55326 2.55677 2.55428 2.55269 2.30096 2.50609 2.74234 2.50646 2.73961 2.70274 2.80872 2.49816 2.54593 2.52272 2.52165 2.52915 2.50751 2.65773 2.63138 2.64267 2.81513 2.61436 2.05484 2.05578 2.05765 2.06273 2.62799 2.04545 2.87132 2.63236 2.04637 2.04617 2.05883 2.05959 2.05475 2.05974 2.05984 2.05478 2.11726 1.88105 1.84291 1.88691 1.83909 1.88576 2.07385 2.07439 2.07440 2.06633 2.08113 1.97907 1.98478 1.99706 2.11903 2.10364 2.06052 2.09113 2.13321 2.05883 2.06487 2.07669 2.14158 1.86164 1.90215 1.95568 1.89797 1.91495 1.92947 1.88664 1.88720 1.90734 1.89832 1.94074 1.94202 2.10288 2.07611 2.10377 2.13363 2.07865 2.06869 2.07038 2.08293 2.12975 2.09921 2.09600 2.08798 2.21549 2.04610 2.02082 2.09756 1.99429 2.19128 1.98624 2.10087 2.19607 1.92702 1.92339 1.82654 1.92849 1.92830 1.92787 1.92408 1.92575 1.82753 1.92870 1.92764 1.92791 2.88890 -0.62418 0.57166 -2.94142 -1.41055 1.35955 1.03474 3.08703 -1.07976 -2.98802 -0.93573 1.18066 -0.97421 1.07808 -3.08871 -0.01457 3.13721 1.06195 -1.07332 3.13707 -3.12467 0.01576 1.06239 -1.07278 3.13582 -1.37857 1.76243 2.13769 -1.00449 2.91594 0.86969 -1.27141 -0.59860 -2.64484 1.49724 0.07936 -3.10653 3.08832 -0.05203 -0.04791 3.13742 3.13557 -0.01744 -3.11296 0.03947 3.14124 -0.00166 3.11227 -0.03713 -0.02875 3.10504 -0.01121 3.14113 3.12981 -0.00103 0.04008 -3.13294 -3.09404 0.01613 2.59853 -0.61516 -0.55073 2.51877 -3.11110 0.01370 0.01968 -3.13871 -0.02120 3.11825 -3.13087 0.00858 -0.86231 2.23996 2.34906 -0.83185 -0.00841 3.13531 -3.13274 0.01098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001227 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.768308e-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 1.4619 1.6651 1.8803 1.353 1.3517 1.3508 1.2176 1.3262 1.4511 1.3264 1.4497 1.4302 1.4863 1.322 1.3472 1.335 1.3344 1.3384 1.3269 1.4064 1.3925 1.3984 1.4897 1.3835 1.0874 1.0879 1.0889 1.0915 1.3907 1.0824 1.5194 1.393 1.0829 1.0828 1.0895 1.0899 1.0873 1.09 1.09 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 121.3089 107.7745 105.5944 108.1092 105.3725 108.0485 118.826 118.8548 118.8507 118.387 119.2473 113.3924 113.7178 114.4227 121.4132 120.5272 118.0596 119.8133 122.2247 117.9605 118.3096 118.9848 122.7027 106.6638 108.9859 112.0534 108.7445 109.7184 110.5502 108.105 108.1291 109.2786 108.7624 111.1928 111.2711 120.4857 118.9514 120.5381 122.2481 119.0992 118.5257 118.6248 119.3396 122.0282 120.2748 120.0915 119.6336 126.9395 117.2298 115.7865 120.1812 114.2641 125.5517 113.8028 120.3717 125.8254 110.4135 110.2011 104.6546 110.4918 110.4817 110.4586 110.2444 110.3383 104.7109 110.5041 110.4449 110.4601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 165.513 -35.7744 32.7493 -168.5381 -80.8231 77.8896 59.2904 176.8792 -61.8603 -171.1959 -53.6072 67.6533 -55.8151 61.7737 -176.9658 -0.8322 179.7525 60.8152 -61.5255 179.7118 -179.0209 0.9017 60.8591 -61.4757 179.6591 -78.9789 100.9839 122.4937 -57.5434 167.0893 49.8494 -72.8279 -34.2841 -151.5239 85.7987 4.5445 -177.9898 176.943 -2.9746 -2.7459 179.7567 179.6565 -0.9987 -178.3573 2.264 179.9854 -0.102 178.317 -2.1346 -1.6467 177.9017 -0.644 179.9723 179.3201 -0.0637 2.2988 -179.5019 -177.2687 0.9307 148.8919 -35.2441 -31.5517 144.3122 -178.2471 0.7881 1.1327 -179.8321 -1.2166 178.6609 -179.3872 0.4902 -49.4068 128.3438 134.5963 -47.653 -0.4841 179.6379 -179.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553977935 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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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:.7788,1.7799,-.3287;3.1588,-.2922,1.6758;2.2837,2.8485,1.5515;3.3982,1.9816,-.1316;-.3515,2.5852,.1287;.9776,1.4862,-1.747;-.32,-1.5578,-2.9437;-2.9765,-1.7677,2.0178;-3.837,1.469,-1.0449;.7416,.3354,.4987;-2.1106,.0903,-1.4131;-1.5829,-1.5843,.1895;-3.4369,-.1417,.5505;1.5405,-.7521,.0248;1.1316,-1.5418,-1.0648;2.7538,-1.0574,.6361;.2944,.3442,1.9161;2.3177,2.7184,.2065;1.9554,-2.5748,-1.5228;-.1695,-1.3267,-1.7577;3.5616,-2.0987,.2154;3.1551,-2.8585,-.8791;-1.3684,-.892,-.9316;-2.6419,-1.1652,.8848;-3.1257,.4417,-.5999;-2.1834,-2.895,2.4716;-4.9442,1.9527,-.2438;.1202,-.6923,2.1946;-.6452,.888,1.9874;1.0404,.782,2.5774;2.334,3.6934,-.284;1.6307,-3.1686,-2.3675;4.4937,-2.2895,.7325;3.7777,-3.6737,-1.2259;-1.1517,-2.5895,2.6426;-2.226,-3.7032,1.7416;-2.6493,-3.2012,3.4051;-4.5862,2.2932,.7278;-5.6937,1.1707,-.1218;-5.3526,2.7854,-.8113; 0.2554812 0.1620395 0.1360015 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= 700 693 696 700 700 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= 1.44D-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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 1.23993026e+00 -1.68158233e+00 3.17539071e+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 -0.000406204 0.000457466 0.002080837 0.001656265 0.011138078 0.008575645 0.000267650 0.004684587 0.010873827 0.011110839 -0.002576567 -0.000902556 -0.012803525 0.005031197 0.003163897 0.001804415 -0.004705142 -0.013333655 -0.000472882 -0.007437548 -0.015987814 -0.007810022 -0.000873150 0.010388876 -0.004581584 0.005849145 -0.011135728 -0.002722687 -0.001077268 0.001356210 -0.000346316 0.003231110 -0.011616764 0.008960846 -0.005465501 0.006419982 -0.010942765 0.002195300 0.006482560 0.002407999 -0.003297772 0.002091682 -0.000863984 -0.000643711 -0.003564707 0.000380634 -0.006595620 -0.004010571 -0.003241042 0.000847631 0.009953026 -0.001945670 0.008457335 -0.008485607 0.001088563 -0.004643391 -0.002359000 0.002993061 0.002859433 0.010192965 0.004916914 0.000445952 0.002183682 0.003063824 -0.003296304 -0.001456866 0.005128784 -0.002051076 -0.004387843 0.001114214 0.000512141 -0.002986978 0.002314801 -0.001495065 0.001811996 0.008818539 -0.005772427 0.007752012 -0.011447407 0.002985864 0.004239775 0.000715189 -0.001641963 -0.000771782 -0.001572459 0.000027996 -0.001736801 0.002193284 0.001834755 -0.001042141 -0.000394031 0.000018110 -0.000507080 -0.001611171 -0.000004697 -0.000924033 0.000077460 0.001268296 0.000894626 0.001061353 -0.000906485 -0.000185582 0.000404211 0.001909915 -0.001134451 -0.000651211 -0.000757290 -0.002185586 -0.001690467 0.000233533 0.001172885 0.002017298 0.000607225 0.000889649 0.000956197 -0.002035663 0.000021156 0.000051090 0.000681571 -0.001829744 0.015987814 0.005018263 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.57633611321 -1834.57633788206 -0.000001768853 -1834.57633783510 0.000000046963 -1834.57633791713 -0.000000082033 -1834.57633791756 -0.000000000424 -1834.57633791829 -0.000000000729 -1834.57633791833 -0.000000000045 -1834.57633791817 0.000000000156 -1834.57633791834 -0.000000000160 -1834.57633792 9 1.828867983337e+03 -1.039837007507e+04 3.694486192543e+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) PT190870.100S 2022-06-15T03:51:51.000 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 0.721775 -0.120181 -0.056234 -0.043391 -0.039571 -0.093904 -0.245596 -0.149069 -0.130513 0.231865 -0.006406 0.137974 -0.183569 -0.987270 0.369888 0.175304 -0.339407 -0.429902 0.400562 -0.245188 -0.111088 -0.366484 -1.089142 0.268107 0.159249 -0.272059 -0.243221 0.220473 0.232835 0.226156 0.320949 0.178032 0.188129 0.185437 0.188702 0.190729 0.192476 0.186927 0.185843 0.190781 -0.00000 -89.09880 -24.73298 -24.73297 -24.71276 -19.18711 -19.18630 -19.15739 -19.15705 -19.15133 -14.39004 -14.33658 -14.33641 -14.33623 -10.38714 -10.32938 -10.32789 -10.30050 -10.28455 -10.28451 -10.25485 -10.22320 -10.22264 -10.21847 -10.21132 -10.20270 -10.19977 -10.19921 -8.16099 -6.12365 -6.12352 -6.12174 -1.30648 -1.25270 -1.24758 -1.15940 -1.12522 -1.11176 -1.08498 -1.05120 -1.02579 -0.98274 -0.92847 -0.91596 -0.88810 -0.80111 -0.78370 -0.77092 -0.75634 -0.74806 -0.72703 -0.71953 -0.68106 -0.65904 -0.64512 -0.63105 -0.60950 -0.60170 -0.59673 -0.59533 -0.58429 -0.56437 -0.55142 -0.54457 -0.52973 -0.52225 -0.52039 -0.51663 -0.49716 -0.49574 -0.49025 -0.48551 -0.48222 -0.47918 -0.47338 -0.46922 -0.45044 -0.44992 -0.44773 -0.44514 -0.43861 -0.43383 -0.42955 -0.42407 -0.41820 -0.41057 -0.39872 -0.39314 -0.38667 -0.38394 -0.38128 -0.37264 -0.36996 -0.36758 -0.36477 -0.35035 -0.33741 -0.31555 -0.30813 -0.30542 -0.30265 -0.29601 -0.28737 -0.27789 -0.27015 -0.09994 -0.05930 -0.04304 -0.03320 -0.00119 0.00388 0.00882 0.01033 0.01243 0.02091 0.02320 0.02494 0.03188 0.03274 0.03809 0.03967 0.04282 0.05092 0.05201 0.05628 0.06017 0.06146 0.06370 0.06730 0.07157 0.07658 0.07781 0.08148 0.08957 0.09389 0.09721 0.09917 0.10015 0.10238 0.10514 0.11148 0.11314 0.11814 0.12167 0.12551 0.12577 0.12838 0.13131 0.13287 0.14244 0.14288 0.14636 0.15118 0.15352 0.15375 0.15769 0.16016 0.16195 0.16601 0.16747 0.17182 0.17583 0.17760 0.18031 0.18262 0.18432 0.18620 0.18987 0.19299 0.19963 0.20025 0.20195 0.20433 0.20806 0.21295 0.21632 0.21715 0.22002 0.22290 0.22731 0.22929 0.23289 0.23453 0.23554 0.24122 0.24248 0.24932 0.25155 0.25276 0.25556 0.26054 0.26398 0.26969 0.27075 0.27394 0.27715 0.27967 0.28166 0.28557 0.28692 0.29063 0.29137 0.29630 0.29970 0.30135 0.30229 0.30720 0.31287 0.31333 0.31701 0.31887 0.32020 0.32078 0.32781 0.33004 0.33232 0.33601 0.34080 0.34271 0.34526 0.34992 0.35404 0.35820 0.36178 0.36630 0.37105 0.37353 0.37850 0.38416 0.38570 0.39072 0.39347 0.39751 0.40078 0.40270 0.40817 0.41246 0.41341 0.41556 0.42276 0.42619 0.42872 0.43566 0.43665 0.44129 0.44708 0.45502 0.45836 0.46205 0.46505 0.46805 0.47055 0.47743 0.47927 0.48601 0.49679 0.50273 0.50760 0.52054 0.53025 0.53058 0.53879 0.54565 0.55431 0.55559 0.56191 0.56626 0.57468 0.57694 0.58628 0.59370 0.60178 0.60375 0.61087 0.62003 0.62176 0.63141 0.63375 0.64265 0.64408 0.65342 0.65723 0.66442 0.66898 0.67034 0.68003 0.68831 0.68972 0.69823 0.70904 0.71143 0.71316 0.72331 0.72490 0.73460 0.73767 0.74490 0.74936 0.75696 0.76010 0.77092 0.77627 0.78037 0.78510 0.79411 0.80640 0.80896 0.81380 0.81806 0.82361 0.83019 0.83491 0.84641 0.85856 0.86877 0.87889 0.89434 0.90405 0.90947 0.91852 0.92132 0.92478 0.93210 0.94198 0.94617 0.95744 0.96977 0.97603 0.97703 0.98520 0.99544 0.99822 1.00185 1.02184 1.02328 1.03072 1.03581 1.04170 1.05212 1.05493 1.06136 1.06945 1.07550 1.07724 1.08726 1.09855 1.10223 1.11112 1.11673 1.12213 1.13519 1.14203 1.14961 1.16492 1.17185 1.17552 1.18351 1.19547 1.20498 1.20625 1.22000 1.22217 1.22684 1.24174 1.24417 1.24861 1.26618 1.27551 1.29309 1.29654 1.30990 1.31029 1.31536 1.32548 1.33584 1.34370 1.35571 1.36482 1.37221 1.37323 1.38143 1.39022 1.39869 1.40628 1.40934 1.42043 1.43304 1.44017 1.45043 1.45788 1.46615 1.47676 1.48152 1.49396 1.50255 1.50597 1.51232 1.52612 1.53212 1.54055 1.54539 1.54831 1.55607 1.56018 1.56497 1.57203 1.57695 1.58799 1.59349 1.61036 1.61739 1.62873 1.63451 1.64151 1.64632 1.65280 1.65961 1.67233 1.67942 1.69063 1.70082 1.70273 1.71656 1.72430 1.73110 1.73173 1.73486 1.73872 1.74129 1.75098 1.76034 1.76824 1.78100 1.78976 1.80102 1.81729 1.82037 1.82818 1.83090 1.84298 1.85821 1.87345 1.88089 1.89406 1.90118 1.91155 1.91552 1.92085 1.92444 1.94363 1.95232 1.96597 1.97975 1.98177 1.99903 2.00242 2.02058 2.03447 2.04569 2.04807 2.05374 2.05794 2.08546 2.09386 2.11549 2.11872 2.12298 2.12652 2.13763 2.14240 2.17282 2.17935 2.19251 2.20212 2.21439 2.21975 2.22897 2.24361 2.27021 2.28673 2.32121 2.35170 2.37080 2.39404 2.40393 2.41478 2.42217 2.44006 2.44214 2.44936 2.47537 2.50300 2.50680 2.51611 2.52123 2.53117 2.53688 2.54845 2.56187 2.56790 2.58364 2.59337 2.61076 2.63158 2.65500 2.65937 2.68035 2.69617 2.69986 2.70326 2.70877 2.71498 2.72894 2.73017 2.73939 2.74430 2.74723 2.75375 2.76665 2.77209 2.77899 2.79176 2.79526 2.79899 2.80302 2.81797 2.82034 2.82965 2.83099 2.84560 2.85034 2.85584 2.85993 2.86652 2.87752 2.88160 2.90176 2.90718 2.91462 2.94663 2.95728 2.98106 2.99335 3.01223 3.01929 3.03611 3.05494 3.05762 3.07309 3.08228 3.09023 3.11227 3.12022 3.14518 3.15814 3.17344 3.18163 3.20950 3.23491 3.24180 3.24439 3.28149 3.29851 3.32762 3.35312 3.36369 3.37483 3.40781 3.43800 3.45646 3.48183 3.52041 3.55151 3.57841 3.58510 3.60594 3.64287 3.66047 3.67016 3.70907 3.74909 3.75757 3.77391 3.78791 3.78919 3.79053 3.79850 3.80321 3.80815 3.81174 3.81576 3.82884 3.83866 3.86711 3.95442 3.96498 3.98217 3.98268 3.99160 3.99933 4.00778 4.01312 4.02858 4.05843 4.06969 4.09962 4.10598 4.12227 4.12855 4.14171 4.19994 4.30920 4.43226 4.44138 4.50931 4.51414 4.66356 4.83731 4.84172 4.89453 4.91061 4.94190 4.96380 5.01183 5.03475 5.06110 5.08435 5.10609 5.11847 5.16694 5.17843 5.21319 5.25786 5.31936 5.37998 5.41397 5.72681 5.77137 5.85621 6.29582 6.35136 6.35835 6.37719 6.40409 6.50225 6.52734 6.72252 6.78086 8.22683 17.40442 17.44688 17.55205 23.58399 23.62285 23.81187 23.81987 23.86832 23.91336 23.91948 23.92599 23.93707 23.97214 23.99546 24.03770 24.06603 24.16710 35.53900 35.56482 35.68464 35.70135 49.87844 49.91664 49.92852 49.97378 49.98664 66.74770 66.78666 66.81668 189.35768 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 0.719488 -0.131807 -0.061928 -0.044013 -0.073375 -0.084519 -0.250742 -0.160282 -0.150086 0.216242 0.029989 0.144951 -0.146224 -0.888446 0.367280 0.117203 -0.329975 -0.405666 0.393050 -0.295572 -0.146260 -0.406516 -0.951435 0.210282 0.128331 -0.271769 -0.241256 0.218989 0.230217 0.225287 0.323947 0.181641 0.192105 0.189181 0.192539 0.192667 0.194711 0.190065 0.188607 0.193103 -0.00000 1.27705716e+00 -1.62869543e+00 3.34935325e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2460 -4.1397 8.5132 10.0074 -138.1361 -135.5440 -177.6507 -8.4117 -7.5333 -5.7370 12.3075 14.8996 -27.2071 -8.4117 -7.5333 -5.7370 -3.4472 22.8406 111.6017 47.8144 13.5025 -7.8967 18.4213 -9.3973 16.9962 11.9570 -5148.2337 -2855.0184 -1922.6938 -381.6213 115.9448 128.7279 -65.7804 -36.5276 -99.2771 -1125.2584 -1358.8640 -782.1793 -0.9983 -104.7904 36.2598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.5763379 2.356E-9 1.435E-5 12.8811665,3.0732158,-15.9543823,-6.3897613,-2.1931914,-11.6568234 C01 [X(C14H13F3N4O5S1)] 1.6487202 -0.3325244 3.5598933 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0.000009814 -0.000002380 0.000005800 -0.000001163 -0.000005961 0.000000168 -0.000000102 0.000002581 0.000001486 0.000007143 0.000005407 0.000002173 -0.000002749 0.000004448 -0.000002012 0.000002735 0.000002473 -0.000008507 0.000000976 0.000003785 0.000001594 0.000004473 -0.000010841 0.000000272 -0.000003378 -0.000004796 0.000001112 -0.000003262 -0.000010691 -0.000007087 -0.000005669 0.000005038 0.000002851 -0.000007653 0.000002644 0.000000978 -0.000010265 0.000002977 0.000001744 -0.000009465 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:.2642,1.8165,-.786;3.1149,1.0583,1.5108;1.3702,3.6926,.697;2.7103,2.795,-.7946;-1.0568,2.3541,-.4675;.5585,1.2552,-2.1034;.2134,-2.2276,-2.4676;-2.335,-1.968,2.548;-4.0541,.0439,-1.139;.6355,.6678,.3608;-1.9978,-.8345,-1.2697;-1.0297,-1.8477,.6505;-3.2265,-.9479,.7665;1.7212,-.2295,.1124;1.5729,-1.3432,-.7335;2.9626,-.0194,.7071;.1859,.8942,1.7592;1.4584,3.2541,-.5785;2.6665,-2.179,-.9808;.2747,-1.6817,-1.3809;4.0428,-.8584,.4989;3.8882,-1.9449,-.359;-1.0097,-1.4177,-.6132;-2.1739,-1.5901,1.287;-3.082,-.5987,-.5054;-1.2557,-2.678,3.209;-5.2645,.3733,-.4123;.3155,-.0488,2.285;-.8716,1.1492,1.7541;.7645,1.673,2.2536;1.1984,4.0435,-1.2861;2.5388,-3.0276,-1.6405;4.9832,-.6449,.9916;4.7247,-2.6087,-.5383;-.359,-2.0602,3.2426;-1.0528,-3.6174,2.6949;-1.6256,-2.8668,4.2139;-5.0335,1.0273,.4284;-5.7572,-.535,-.0654;-5.8888,.8915,-1.1363; Gaussian 16 GINC-DEPAZ09 APULGAR Optimization triafamone CONF23 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:.2642,1.8165,-.786;3.1149,1.0583,1.5108;1.3702,3.6926,.697;2.7103,2.795,-.7946;-1.0568,2.3541,-.4675;.5585,1.2552,-2.1034;.2134,-2.2276,-2.4676;-2.335,-1.968,2.548;-4.0541,.0439,-1.139;.6355,.6678,.3608;-1.9978,-.8345,-1.2697;-1.0297,-1.8477,.6505;-3.2265,-.9479,.7665;1.7212,-.2295,.1124;1.5729,-1.3432,-.7335;2.9626,-.0194,.7071;.1859,.8942,1.7592;1.4584,3.2541,-.5785;2.6665,-2.179,-.9808;.2747,-1.6817,-1.3809;4.0428,-.8584,.4989;3.8882,-1.9449,-.359;-1.0097,-1.4177,-.6132;-2.1739,-1.5901,1.287;-3.082,-.5987,-.5054;-1.2557,-2.678,3.209;-5.2645,.3733,-.4123;.3155,-.0488,2.285;-.8716,1.1492,1.7541;.7645,1.673,2.2536;1.1984,4.0435,-1.2861;2.5388,-3.0276,-1.6405;4.9832,-.6449,.9916;4.7247,-2.6087,-.5383;-.359,-2.0602,3.2426;-1.0528,-3.6174,2.6949;-1.6256,-2.8668,4.2139;-5.0335,1.0273,.4284;-5.7572,-.535,-.0654;-5.8888,.8915,-1.1363; Optimization triafamone CONF23 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/CONF23/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 1.4619 1.6651 1.8803 1.353 1.3517 1.3508 1.2176 1.3262 1.4511 1.3264 1.4497 1.4302 1.4863 1.322 1.3472 1.335 1.3344 1.3384 1.3269 1.4064 1.3925 1.3984 1.4897 1.3835 1.0874 1.0879 1.0889 1.0915 1.3907 1.0824 1.5194 1.393 1.0829 1.0828 1.0895 1.0899 1.0873 1.09 1.09 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 121.3089 107.7745 105.5944 108.1092 105.3725 108.0485 118.826 118.8548 118.8507 118.387 119.2473 113.3924 113.7178 114.4227 121.4132 120.5272 118.0596 119.8133 122.2247 117.9605 118.3096 118.9848 122.7027 106.6638 108.9859 112.0534 108.7445 109.7184 110.5502 108.105 108.1291 109.2786 108.7624 111.1928 111.2711 120.4857 118.9514 120.5381 122.2481 119.0992 118.5257 118.6248 119.3396 122.0282 120.2748 120.0915 119.6336 126.9395 117.2298 115.7865 120.1812 114.2641 125.5517 113.8028 120.3717 125.8254 110.4135 110.2011 104.6546 110.4918 110.4817 110.4586 110.2444 110.3383 104.7109 110.5041 110.4449 110.4601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 165.513 -35.7744 32.7493 -168.5381 -80.8231 77.8896 59.2904 176.8792 -61.8603 -171.1959 -53.6072 67.6533 -55.8151 61.7737 -176.9658 -0.8322 179.7525 60.8152 -61.5255 179.7118 -179.0209 0.9017 60.8591 -61.4757 179.6591 -78.9789 100.9839 122.4937 -57.5434 167.0893 49.8494 -72.8279 -34.2841 -151.5239 85.7987 4.5445 -177.9898 176.943 -2.9746 -2.7459 179.7567 179.6565 -0.9987 -178.3573 2.264 179.9854 -0.102 178.317 -2.1346 -1.6467 177.9017 -0.644 179.9723 179.3201 -0.0637 2.2988 -179.5019 -177.2687 0.9307 148.8919 -35.2441 -31.5517 144.3122 -178.2471 0.7881 1.1327 -179.8321 -1.2166 178.6609 -179.3872 0.4902 -49.4068 128.3438 134.5963 -47.653 -0.4841 179.6379 -179.492 0.63 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00185 0.00439 0.00488 0.00506 0.00963 0.01112 0.01410 0.01447 0.01499 0.01588 0.01738 0.01779 0.01907 0.02216 0.02317 0.02433 0.02555 0.02742 0.02803 0.03423 0.03529 0.04227 0.05791 0.05913 0.05974 0.06053 0.06556 0.07062 0.08160 0.08188 0.08191 0.08294 0.08297 0.09055 0.09671 0.10597 0.11155 0.11640 0.12049 0.12199 0.12503 0.12613 0.12794 0.14296 0.15774 0.16290 0.16935 0.17357 0.17917 0.18113 0.18291 0.18549 0.18619 0.18746 0.18884 0.18901 0.18943 0.19165 0.19822 0.20090 0.20665 0.21553 0.22376 0.22565 0.22658 0.23880 0.24155 0.24939 0.26293 0.27597 0.27869 0.29249 0.30176 0.31436 0.31539 0.31798 0.32693 0.32928 0.33379 0.34141 0.34146 0.34278 0.34331 0.34629 0.34697 0.34796 0.35151 0.35545 0.35649 0.35699 0.36037 0.36113 0.36331 0.36781 0.38225 0.38693 0.40603 0.42300 0.43688 0.44065 0.44504 0.45891 0.47136 0.51063 0.51366 0.53566 0.55246 0.56797 0.58194 0.58690 0.63265 0.78736 0.83911 Angle between quadratic step and forces= 72.86 degrees. 1 2 0.00036160 0.00000012 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 2.76143 2.76266 3.14655 3.55327 2.55674 2.55432 2.55273 2.30095 2.50610 2.74227 2.50648 2.73955 2.70271 2.80869 2.49814 2.54593 2.52275 2.52167 2.52916 2.50752 2.65768 2.63135 2.64266 2.81515 2.61439 2.05485 2.05577 2.05764 2.06272 2.62800 2.04545 2.87132 2.63233 2.04638 2.04616 2.05883 2.05961 2.05474 2.05974 2.05984 2.05478 2.11724 1.88102 1.84297 1.88686 1.83910 1.88580 2.07391 2.07441 2.07434 2.06624 2.08126 1.97907 1.98475 1.99705 2.11906 2.10360 2.06053 2.09114 2.13322 2.05880 2.06489 2.07668 2.14157 1.86163 1.90216 1.95570 1.89795 1.91495 1.92947 1.88679 1.88721 1.90727 1.89826 1.94068 1.94205 2.10287 2.07609 2.10379 2.13363 2.07867 2.06866 2.07039 2.08287 2.12979 2.09919 2.09599 2.08800 2.21551 2.04605 2.02086 2.09756 1.99429 2.19129 1.98623 2.10088 2.19607 1.92708 1.92337 1.82657 1.92845 1.92827 1.92787 1.92413 1.92577 1.82755 1.92866 1.92763 1.92789 2.88875 -0.62438 0.57158 -2.94154 -1.41063 1.35943 1.03481 3.08712 -1.07967 -2.98793 -0.93562 1.18077 -0.97416 1.07815 -3.08864 -0.01453 3.13727 1.06143 -1.07382 3.13656 -3.12450 0.01574 1.06219 -1.07295 3.13564 -1.37844 1.76250 2.13792 -1.00432 2.91626 0.87004 -1.27109 -0.59837 -2.64459 1.49747 0.07932 -3.10651 3.08824 -0.05192 -0.04792 3.13735 3.13560 -0.01743 -3.11292 0.03951 3.14134 -0.00178 3.11222 -0.03726 -0.02874 3.10497 -0.01124 3.14111 3.12973 -0.00111 0.04012 -3.13290 -3.09392 0.01624 2.59865 -0.61513 -0.55068 2.51872 -3.11100 0.01376 0.01977 -3.13866 -0.02123 3.11822 -3.13090 0.00856 -0.86231 2.24002 2.34915 -0.83170 -0.00845 3.13527 -3.13273 0.01099 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -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 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 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 0.00003 -0.00002 -0.00008 0.00001 0.00002 -0.00003 -0.00009 0.00004 -0.00003 0.00009 -0.00004 0.00007 0.00006 0.00004 0.00003 0.00000 -0.00005 -0.00001 -0.00002 -0.00000 0.00007 0.00002 -0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00005 -0.00000 -0.00008 0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00005 0.00014 -0.00022 -0.00002 0.00004 0.00001 -0.00009 0.00008 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00018 0.00006 0.00001 0.00007 0.00007 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00005 -0.00000 0.00009 -0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00010 -0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00010 0.00003 -0.00004 0.00006 0.00005 0.00000 -0.00006 -0.00001 -0.00004 0.00006 0.00002 0.00002 0.00027 0.00014 0.00020 0.00007 0.00018 0.00005 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00026 -0.00019 0.00094 0.00092 0.00093 -0.00020 -0.00005 0.00039 0.00037 0.00037 -0.00026 -0.00024 -0.00021 -0.00019 -0.00050 -0.00054 -0.00051 -0.00057 -0.00061 -0.00058 0.00007 0.00000 0.00006 -0.00010 0.00002 0.00009 -0.00003 -0.00010 0.00000 0.00007 -0.00013 0.00004 0.00007 0.00017 0.00005 0.00015 0.00006 0.00004 0.00008 0.00006 -0.00010 -0.00011 -0.00020 -0.00021 -0.00020 -0.00009 -0.00010 0.00000 -0.00014 -0.00009 -0.00012 -0.00007 0.00004 0.00007 0.00005 0.00007 0.00003 -0.00003 -0.00007 -0.00013 0.00007 0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00008 0.00001 0.00002 -0.00003 -0.00009 0.00004 -0.00003 0.00009 -0.00004 0.00007 0.00006 0.00004 0.00003 0.00000 -0.00005 -0.00001 -0.00002 -0.00000 0.00007 0.00002 -0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00005 -0.00000 -0.00008 0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00005 0.00014 -0.00022 -0.00002 0.00004 0.00001 -0.00009 0.00008 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00018 0.00006 0.00001 0.00007 0.00007 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00005 -0.00000 0.00009 -0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00010 -0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00010 0.00003 -0.00004 0.00006 0.00005 0.00000 -0.00006 -0.00001 -0.00004 0.00006 0.00002 0.00002 0.00027 0.00014 0.00020 0.00007 0.00018 0.00005 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00026 -0.00019 0.00094 0.00092 0.00093 -0.00020 -0.00005 0.00039 0.00037 0.00037 -0.00026 -0.00024 -0.00021 -0.00019 -0.00050 -0.00054 -0.00051 -0.00057 -0.00061 -0.00058 0.00007 0.00000 0.00006 -0.00010 0.00002 0.00009 -0.00003 -0.00010 0.00000 0.00007 -0.00013 0.00004 0.00007 0.00017 0.00005 0.00015 0.00006 0.00004 0.00008 0.00006 -0.00010 -0.00011 -0.00020 -0.00021 -0.00020 -0.00009 -0.00010 0.00000 -0.00014 -0.00009 -0.00012 -0.00007 0.00004 0.00007 0.00005 0.00007 0.00003 -0.00003 -0.00007 -0.00013 0.00007 0.00004 0.00002 -0.00001 2.76146 2.76264 3.14647 3.55328 2.55676 2.55429 2.55264 2.30099 2.50607 2.74236 2.50644 2.73962 2.70277 2.80873 2.49817 2.54593 2.52270 2.52165 2.52914 2.50751 2.65775 2.63137 2.64266 2.81512 2.61436 2.05483 2.05578 2.05766 2.06274 2.62798 2.04545 2.87130 2.63237 2.04637 2.04617 2.05883 2.05958 2.05475 2.05974 2.05983 2.05478 2.11729 1.88102 1.84289 1.88687 1.83911 1.88581 2.07384 2.07438 2.07439 2.06639 2.08104 1.97905 1.98479 1.99706 2.11897 2.10368 2.06053 2.09112 2.13320 2.05884 2.06488 2.07669 2.14157 1.86165 1.90216 1.95567 1.89797 1.91495 1.92946 1.88660 1.88727 1.90728 1.89833 1.94075 1.94201 2.10288 2.07612 2.10376 2.13362 2.07864 2.06872 2.07039 2.08296 2.12970 2.09921 2.09601 2.08796 2.21550 2.04614 2.02077 2.09756 1.99430 2.19127 1.98624 2.10087 2.19607 1.92697 1.92340 1.82653 1.92850 1.92832 1.92787 1.92406 1.92575 1.82751 1.92872 1.92765 1.92791 2.88901 -0.62424 0.57178 -2.94147 -1.41045 1.35948 1.03479 3.08712 -1.07967 -2.98794 -0.93561 1.18079 -0.97414 1.07818 -3.08860 -0.01478 3.13708 1.06237 -1.07290 3.13749 -3.12470 0.01568 1.06259 -1.07259 3.13601 -1.37870 1.76226 2.13770 -1.00451 2.91575 0.86950 -1.27159 -0.59894 -2.64520 1.49689 0.07938 -3.10651 3.08829 -0.05202 -0.04790 3.13743 3.13557 -0.01753 -3.11292 0.03959 3.14121 -0.00174 3.11229 -0.03708 -0.02869 3.10512 -0.01118 3.14115 3.12980 -0.00105 0.04002 -3.13301 -3.09412 0.01604 2.59846 -0.61522 -0.55078 2.51873 -3.11114 0.01367 0.01965 -3.13874 -0.02119 3.11829 -3.13085 0.00863 -0.86228 2.24000 2.34908 -0.83183 -0.00838 3.13532 -3.13271 0.01099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.002316 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.024475e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3040.4823335807 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 -0.0552308554 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.738513 0.000000 2.634820 3.262764 0.000000 2.634588 2.914497 2.196916 0.000000 1.461285 4.795347 3.006324 3.806891 0.000000 1.461935 4.431244 3.800255 2.951968 2.548112 0.000000 4.380088 5.919753 6.811882 5.853207 5.158035 3.518761 0.000000 5.673945 6.319508 7.014070 7.701571 5.422829 6.355859 5.631869 0.000000 4.681308 7.710075 6.790257 7.310602 3.843441 4.865577 5.013587 4.538354 0.000000 1.665082 2.760888 3.130902 3.188222 2.528518 2.534368 4.069503 4.533784 4.962965 0.000000 3.518329 6.119964 5.975479 5.963708 3.419949 3.405445 2.874947 3.996627 2.239806 3.442334 0.000000 4.142945 5.134479 6.037931 6.134378 4.348020 4.442345 3.378207 2.306233 3.990884 3.030575 2.377169 0.000000 4.715648 6.692705 6.532166 7.189737 4.139290 5.236094 4.891807 2.238024 2.302110 4.205965 2.380868 2.376705 0.000000 2.667625 2.357185 3.980954 3.308874 3.837750 2.909643 3.594764 5.040560 5.915655 1.430214 4.013423 3.236600 5.042181 0.000000 3.420452 3.630693 5.239002 4.292139 4.544885 3.107662 2.374351 5.141024 5.809613 2.473897 3.646447 2.990565 5.043836 1.406384 0.000000 3.589074 1.352970 4.039173 3.199943 4.813372 3.911940 4.744812 5.937225 7.255794 2.451040 5.401698 4.391412 6.258641 1.392452 2.399830 0.000000 2.708272 2.944084 3.218979 4.062926 2.938300 3.897280 5.254742 3.894806 5.205825 1.486295 4.114782 3.197649 4.002933 2.516297 3.625374 3.106696 0.000000 1.880311 3.454025 1.351687 1.350847 2.673613 2.670252 5.930162 7.171765 6.403655 2.871949 5.398076 5.807625 6.435339 3.561116 4.601308 3.825050 3.557071 0.000000 4.666176 4.109641 6.242692 4.977681 5.888545 4.183022 2.868934 6.124693 7.080438 3.745493 4.862852 4.053748 6.268631 2.426762 1.398437 2.756914 4.806808 5.580262 0.000000 3.548478 4.892535 5.865282 5.130041 4.346794 3.037780 1.217610 4.725328 4.666278 2.946825 2.427838 2.419849 4.172275 2.536050 1.489711 3.787940 4.062485 5.138749 2.475560 0.000000 4.804567 2.357669 5.281443 4.098296 6.104038 4.835226 5.033796 6.790127 8.310004 3.736000 6.294249 5.170266 7.274714 2.436092 2.802521 1.383476 4.419861 4.975162 2.414042 4.290742 0.000000 5.240614 3.621230 6.263943 4.903450 6.553297 4.936643 4.246230 6.868731 8.224585 4.233682 6.058713 5.021399 7.271820 2.803687 2.421339 2.387645 5.123880 5.742929 1.390680 3.764502 1.392970 0.000000 3.480355 5.258739 5.787569 5.623022 3.774884 3.438693 2.364473 3.471635 3.417754 2.829217 1.321958 1.334983 2.652995 3.065314 2.586470 4.413361 3.521751 5.283726 3.772151 1.519436 5.203555 4.932747 0.000000 4.674072 5.919119 6.388760 6.886082 4.459039 5.201653 4.494755 1.326169 3.477178 3.721410 2.671847 1.334409 1.338376 4.289856 4.264026 5.402524 3.458859 6.335582 5.377656 3.622407 6.308992 6.291606 2.235154 0.000000 4.136289 6.724019 6.299460 6.719500 3.580740 4.386789 4.166905 3.428741 1.326371 4.021695 1.347248 2.666090 1.326921 4.856831 4.719583 6.192190 4.246953 5.955142 5.980689 3.634084 7.199893 7.100529 2.230888 2.240655 0.000000 6.202459 5.995555 7.334172 7.855684 6.235182 6.854421 5.880914 1.451149 5.843309 4.783653 4.899764 2.699330 3.583628 4.944297 5.032488 5.578707 4.115923 7.543230 5.760840 4.939859 6.223302 6.303030 4.032108 2.391721 4.632016 0.000000 5.726167 8.624530 7.501199 8.343178 4.650965 6.127410 6.402823 4.777803 1.449708 5.957745 3.586766 4.898580 2.699848 7.031296 7.056906 8.312231 5.890195 7.315960 8.350955 5.986952 9.432555 9.441890 4.620778 4.036716 2.390987 6.204428 0.000000 3.593396 3.108363 4.199041 4.827607 3.902886 4.584423 5.229188 3.282936 5.552045 2.078067 4.313252 2.777946 3.957210 2.593962 3.516766 3.081841 1.087382 4.518194 4.553040 4.013338 4.211658 4.832193 3.468315 3.093314 4.430728 3.199267 6.212079 0.000000 2.861350 3.994993 3.551370 4.694113 2.534038 4.115419 5.513847 3.533918 4.440711 2.108220 3.787676 3.197512 3.304328 3.364322 4.286705 4.142841 1.087868 3.911548 5.574464 4.376793 5.455006 6.057592 3.494564 3.068868 3.611946 4.112357 4.959130 1.768084 0.000000 3.083826 2.540516 2.620856 3.786390 3.344418 4.381821 6.148811 4.790616 6.114122 2.147083 5.131403 4.264267 5.000825 3.019849 4.321313 3.176097 1.088854 3.316947 5.377423 4.970289 4.498224 5.447235 4.573669 4.496232 5.250518 4.891289 6.719014 1.779596 1.789041 0.000000 2.466235 4.517343 2.021207 2.021411 2.934316 2.975214 6.456982 7.957585 6.603625 3.797953 5.831910 6.589449 6.979077 4.526323 5.427926 4.857191 4.496319 1.091544 6.400611 5.800028 5.941814 6.629870 5.929023 7.052040 6.362489 8.450253 7.483527 5.502584 4.680247 4.282185 0.000000 5.419350 5.192002 7.210445 5.886207 6.577714 4.741117 2.594560 6.513081 7.290522 4.613361 5.052569 4.401727 6.584614 3.401520 2.143051 3.839272 5.698633 6.461724 1.082405 2.646731 3.397683 2.152972 4.029760 5.731165 6.227478 6.167533 8.600369 5.406066 6.371780 6.356684 7.205708 0.000000 5.611335 2.580878 5.652814 4.493233 6.899539 5.724226 6.100961 7.597951 9.310540 4.585109 7.340568 6.141486 8.218324 3.403809 3.885033 2.134202 5.096243 5.485538 3.407441 5.373462 1.082895 2.170942 6.251961 7.225264 8.203060 6.926364 10.393412 4.880124 6.170806 4.976217 6.441506 4.310432 0.000000 6.288048 4.498556 7.244642 5.772628 7.619639 5.893718 4.921269 7.731390 9.190388 5.316442 6.991039 5.924949 8.226842 3.886466 3.401909 3.370506 6.176478 6.711328 2.148575 4.622967 2.145770 1.082782 5.857193 7.208268 8.061323 7.057770 10.425525 5.827927 7.120040 6.466102 7.566045 2.483567 2.502780 0.000000 5.625551 4.979207 6.524174 7.020862 5.808387 6.357177 5.741312 2.096594 6.105700 4.090959 4.954711 2.685926 3.948494 4.180535 4.478367 4.650448 3.350504 6.792990 5.196639 4.682121 5.324249 5.569895 3.962773 2.709096 4.857848 1.089487 6.583702 2.327618 3.574711 4.022020 7.758191 5.760047 5.967332 6.359227 0.000000 6.586231 6.374521 7.956041 8.213191 6.757138 7.025852 5.494256 2.094283 6.091905 5.163457 4.935148 2.704083 3.945791 5.083534 4.880600 5.746353 4.771208 8.014844 5.423404 4.703383 6.196723 6.044626 3.972917 2.710838 4.844824 1.089898 6.581737 3.843851 4.861898 5.611143 8.922186 5.660722 6.940489 6.697049 1.790596 0.000000 7.106594 6.722060 8.023053 8.714419 7.035375 7.853008 6.959389 2.021504 6.559219 5.696717 5.859914 3.753868 4.257851 5.914271 6.085081 6.438697 4.842772 8.363178 6.773464 6.026411 7.068581 7.222403 5.077401 3.239927 5.434853 1.087323 6.718836 3.928098 4.769429 5.492241 9.272389 7.186232 7.680883 7.935703 1.788372 1.788459 0.000000 5.492067 8.220015 6.941396 8.036583 4.286836 6.142674 6.819895 4.554800 2.093613 5.680777 3.945238 4.934075 2.698392 6.877877 7.114333 8.069124 5.388029 6.936574 8.459077 6.228066 9.270333 9.436656 4.822232 3.970587 2.706327 5.977637 1.089968 5.763325 4.369579 6.112632 7.132552 8.835281 10.170877 10.458302 6.269234 6.523486 6.411557 0.000000 6.504313 9.150827 8.321899 9.127958 5.531944 6.873632 6.654589 4.538147 2.094814 6.518830 3.958887 4.958322 2.695794 7.486769 7.404739 8.769154 6.379087 8.166061 8.631319 6.279246 9.821541 9.752341 4.859853 3.972735 2.711906 5.964676 1.090023 6.529784 5.478683 7.265343 8.416261 8.804430 10.792834 10.695477 6.512310 6.265130 6.389082 1.791227 0.000000 6.231949 9.386215 7.993735 8.813866 5.092590 6.529558 6.981225 5.863444 2.021029 6.697568 4.258657 5.857160 3.753967 7.792798 7.799543 9.087077 6.729478 7.737759 9.090925 6.683490 10.216241 10.209735 5.423241 5.082471 3.239857 7.286143 1.087341 7.147145 5.795897 7.507839 7.757939 9.307938 11.184256 11.191677 7.646311 7.641654 7.805425 1.788383 1.788593 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:.7788,1.7799,-.3287;3.1588,-.2922,1.6758;2.2837,2.8485,1.5515;3.3982,1.9816,-.1316;-.3515,2.5852,.1287;.9776,1.4862,-1.747;-.32,-1.5578,-2.9437;-2.9765,-1.7677,2.0178;-3.837,1.469,-1.0449;.7416,.3354,.4987;-2.1106,.0903,-1.4131;-1.5829,-1.5843,.1895;-3.4369,-.1417,.5505;1.5405,-.7521,.0248;1.1316,-1.5418,-1.0648;2.7538,-1.0574,.6361;.2944,.3442,1.9161;2.3177,2.7184,.2065;1.9554,-2.5748,-1.5228;-.1695,-1.3267,-1.7577;3.5616,-2.0987,.2154;3.1551,-2.8585,-.8791;-1.3684,-.892,-.9316;-2.6419,-1.1652,.8848;-3.1257,.4417,-.5999;-2.1834,-2.895,2.4716;-4.9442,1.9527,-.2438;.1202,-.6923,2.1946;-.6452,.888,1.9874;1.0404,.782,2.5774;2.334,3.6934,-.284;1.6307,-3.1686,-2.3675;4.4937,-2.2895,.7325;3.7777,-3.6737,-1.2259;-1.1517,-2.5895,2.6426;-2.226,-3.7032,1.7416;-2.6493,-3.2012,3.4051;-4.5862,2.2932,.7278;-5.6937,1.1707,-.1218;-5.3526,2.7854,-.8113; 0.2554812 0.1620395 0.1360015 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= 1.44D-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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57633791839 -1834.57633792 1 1.828867984015e+03 -1.039837007497e+04 3.694486191767e+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. 12411 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= 2.37D+02 5.60D+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= 6.24D+01 9.41D-01. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 7.07D-01 1.18D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 6.02D-03 6.33D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.24D-05 4.86D-04. 114 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.52D-08 1.53D-05. 60 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 7.77D-11 5.11D-07. 3 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 1.09D-13 2.89D-08. 2 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 8.74D-17 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 779 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.349 -58.694 322.515 10.066 4.097 326.077 354.503 -58.989 337.112 13.235 7.511 365.044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131471.900S 2022-06-15T05:23:14.000 -89.09880 -24.73298 -24.73297 -24.71276 -19.18711 -19.18630 -19.15739 -19.15705 -19.15133 -14.39004 -14.33658 -14.33641 -14.33623 -10.38714 -10.32938 -10.32789 -10.30050 -10.28455 -10.28451 -10.25485 -10.22320 -10.22264 -10.21847 -10.21132 -10.20270 -10.19977 -10.19921 -8.16099 -6.12365 -6.12352 -6.12174 -1.30648 -1.25270 -1.24758 -1.15940 -1.12522 -1.11176 -1.08498 -1.05120 -1.02579 -0.98274 -0.92847 -0.91596 -0.88810 -0.80111 -0.78370 -0.77092 -0.75634 -0.74806 -0.72703 -0.71953 -0.68106 -0.65904 -0.64512 -0.63105 -0.60950 -0.60170 -0.59673 -0.59533 -0.58429 -0.56437 -0.55142 -0.54457 -0.52973 -0.52225 -0.52039 -0.51663 -0.49716 -0.49574 -0.49025 -0.48551 -0.48222 -0.47918 -0.47338 -0.46922 -0.45044 -0.44992 -0.44773 -0.44514 -0.43861 -0.43383 -0.42955 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1.99903 2.00242 2.02058 2.03447 2.04569 2.04807 2.05374 2.05794 2.08546 2.09386 2.11549 2.11872 2.12298 2.12652 2.13763 2.14240 2.17282 2.17935 2.19251 2.20212 2.21439 2.21975 2.22897 2.24361 2.27021 2.28673 2.32121 2.35170 2.37080 2.39404 2.40393 2.41478 2.42217 2.44006 2.44214 2.44936 2.47537 2.50300 2.50680 2.51611 2.52123 2.53117 2.53688 2.54845 2.56187 2.56790 2.58364 2.59337 2.61076 2.63158 2.65500 2.65937 2.68035 2.69617 2.69986 2.70326 2.70877 2.71498 2.72894 2.73017 2.73939 2.74430 2.74723 2.75375 2.76665 2.77209 2.77899 2.79176 2.79526 2.79899 2.80302 2.81797 2.82034 2.82965 2.83099 2.84560 2.85034 2.85584 2.85993 2.86652 2.87752 2.88160 2.90176 2.90718 2.91462 2.94663 2.95728 2.98106 2.99335 3.01223 3.01929 3.03611 3.05494 3.05762 3.07309 3.08228 3.09023 3.11227 3.12022 3.14518 3.15814 3.17344 3.18163 3.20950 3.23491 3.24180 3.24439 3.28149 3.29851 3.32762 3.35312 3.36369 3.37483 3.40781 3.43800 3.45646 3.48183 3.52041 3.55151 3.57841 3.58510 3.60594 3.64287 3.66047 3.67016 3.70907 3.74909 3.75757 3.77391 3.78791 3.78919 3.79053 3.79850 3.80321 3.80815 3.81174 3.81576 3.82884 3.83866 3.86711 3.95442 3.96498 3.98217 3.98268 3.99160 3.99933 4.00778 4.01312 4.02858 4.05843 4.06969 4.09962 4.10598 4.12227 4.12855 4.14171 4.19994 4.30920 4.43226 4.44138 4.50931 4.51414 4.66356 4.83731 4.84172 4.89453 4.91061 4.94190 4.96380 5.01183 5.03475 5.06110 5.08435 5.10609 5.11847 5.16694 5.17843 5.21319 5.25786 5.31936 5.37998 5.41397 5.72681 5.77137 5.85621 6.29582 6.35136 6.35835 6.37719 6.40409 6.50225 6.52734 6.72252 6.78086 8.22683 17.40442 17.44688 17.55205 23.58399 23.62285 23.81187 23.81987 23.86832 23.91336 23.91948 23.92599 23.93707 23.97214 23.99546 24.03770 24.06603 24.16710 35.53900 35.56482 35.68464 35.70135 49.87844 49.91664 49.92852 49.97378 49.98664 66.74770 66.78666 66.81668 189.35768 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 0.719488 -0.131807 -0.061928 -0.044013 -0.073375 -0.084519 -0.250742 -0.160282 -0.150086 0.216242 0.029989 0.144951 -0.146224 -0.888446 0.367280 0.117203 -0.329975 -0.405666 0.393050 -0.295572 -0.146260 -0.406517 -0.951435 0.210282 0.128331 -0.271769 -0.241256 0.218989 0.230217 0.225287 0.323947 0.181641 0.192105 0.189181 0.192539 0.192667 0.194711 0.190065 0.188607 0.193103 -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 0.719488 -0.131807 -0.061928 -0.044013 -0.073375 -0.084519 -0.250742 -0.160282 -0.150086 0.216242 0.029989 0.144951 -0.146224 -0.888446 0.367280 0.117203 0.344518 -0.081720 0.574691 -0.295572 0.045846 -0.217335 -0.951435 0.210282 0.128331 0.308147 0.330518 -0.00000 1.27705700e+00 -1.62869505e+00 3.34935346e+00 3.44348613e+02 -5.86942004e+01 3.22515007e+02 1.00661088e+01 4.09690778e+00 3.26077255e+02 -5.8042 -3.4775 0.0006 0.0007 0.0009 5.6038 25.2825 30.9801 36.8794 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 24.8176 30.8754 36.6053 49.1874 62.1477 63.4723 87.5117 98.6679 100.6794 112.1093 132.4987 137.4175 145.8648 177.4977 183.6263 192.6955 193.6072 206.5793 210.7071 221.5224 238.6932 244.4987 254.6730 275.5125 295.1101 301.3264 310.2164 338.3081 353.0346 371.7466 400.7234 426.8972 445.8412 469.6441 501.5678 513.6333 520.0751 540.6695 558.6866 572.5180 585.2417 592.4329 602.1812 660.4885 702.4871 706.1898 760.5359 763.1855 776.6821 791.2424 826.1905 834.8155 853.7930 885.3142 925.8940 935.3854 946.9695 1000.1826 1008.2406 1015.7589 1046.5471 1065.4231 1072.7209 1092.0063 1103.0366 1116.4994 1123.6260 1146.3343 1169.6695 1170.0780 1174.4114 1192.7057 1204.6426 1218.1943 1254.5598 1257.5550 1270.7400 1276.4275 1288.4414 1319.9094 1333.2011 1345.7411 1347.5785 1401.3734 1424.0961 1457.2491 1475.2282 1475.5760 1476.1317 1476.5386 1481.1081 1485.9781 1489.1285 1495.0382 1497.5509 1512.4458 1562.7786 1585.3924 1610.6446 1634.2586 1706.9864 3060.1451 3064.0695 3075.9742 3121.2117 3145.1670 3150.2496 3158.5801 3169.7136 3170.0037 3176.6444 3195.7062 3207.1020 3213.6190 6.6250 6.4804 10.8614 8.4511 5.9568 7.1250 7.1362 5.0277 3.4304 3.7087 4.3979 5.0036 2.6773 2.3512 1.7852 1.7623 6.3162 3.8597 2.5403 4.8468 6.0021 2.9526 3.1568 4.7072 4.3518 13.4170 7.9698 5.8837 8.2083 6.6637 9.4125 9.0748 9.6079 5.9251 6.5074 7.0707 11.3530 6.6595 5.9308 7.5352 5.3111 9.7209 7.4262 7.2142 5.3924 8.1408 2.9529 11.1765 3.9196 3.7378 6.5211 4.4998 8.1685 4.1723 7.4327 1.6288 4.9919 13.5535 1.3429 7.9401 7.0637 9.1681 7.3850 3.4261 2.4841 7.3294 4.7107 1.3250 1.3356 1.2786 1.4650 1.3437 1.5392 1.6571 3.5759 6.9633 8.2929 3.3101 3.1736 1.3158 8.4647 1.1555 5.2264 3.8211 3.3594 1.1785 1.0804 1.0458 1.0564 1.0647 1.0970 2.5064 1.3430 2.0247 1.2555 1.8476 9.8694 10.7487 7.1011 7.2347 12.8256 1.0291 1.0289 1.0320 1.0904 1.1094 1.1089 1.1068 1.1074 1.1074 1.1044 1.0889 1.0925 1.0978 0.0024 0.0036 0.0086 0.0120 0.0136 0.0169 0.0322 0.0288 0.0205 0.0275 0.0455 0.0557 0.0336 0.0436 0.0355 0.0386 0.1395 0.0970 0.0664 0.1401 0.2015 0.1040 0.1206 0.2105 0.2233 0.7178 0.4519 0.3968 0.6028 0.5426 0.8905 0.9744 1.1252 0.7700 0.9645 1.0991 1.8092 1.1470 1.0907 1.4552 1.0718 2.0102 1.5866 1.8542 1.5679 2.3920 1.0063 3.8355 1.3931 1.3788 2.6226 1.8477 3.5083 1.9267 3.7542 0.8397 2.6375 7.9884 0.8043 4.8268 4.5583 6.1316 5.0070 2.4072 1.7808 5.3831 3.5041 1.0258 1.0766 1.0314 1.1905 1.1262 1.3161 1.4489 3.3161 6.4882 7.8899 3.1775 3.1041 1.3506 8.8644 1.2329 5.5919 4.4213 4.0141 1.4745 1.3853 1.3416 1.3562 1.3676 1.4179 3.2608 1.7546 2.6663 1.6590 2.4901 14.2015 15.9177 10.8537 11.3844 22.0185 5.6779 5.6916 5.7532 6.2588 6.4656 6.4838 6.5059 6.5554 6.5564 6.5663 6.5518 6.6205 6.6797 1.9586 0.1576 0.2176 2.6045 2.5341 5.2364 2.7120 4.7286 1.9266 0.4303 26.5471 0.8603 0.9224 1.6520 6.0737 5.2255 8.3494 5.3484 5.5233 6.4453 1.9100 1.5994 8.6808 6.5758 7.9549 7.8521 2.1903 3.8356 8.2493 3.8538 4.0381 42.8149 37.4790 25.6812 196.8497 19.8947 73.3474 5.8491 21.5025 9.4507 1.5725 56.1917 8.3411 17.5657 19.8329 32.7469 11.2053 0.4247 18.8819 148.1873 157.1185 51.8308 12.0088 156.7896 49.9230 10.3495 39.0038 11.1714 0.7235 178.1079 92.4496 486.9215 308.7384 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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:.2642,1.8165,-.786;3.1149,1.0583,1.5108;1.3702,3.6926,.697;2.7103,2.795,-.7946;-1.0568,2.3541,-.4675;.5585,1.2552,-2.1034;.2134,-2.2276,-2.4676;-2.335,-1.968,2.548;-4.0541,.0439,-1.139;.6355,.6678,.3608;-1.9978,-.8345,-1.2697;-1.0297,-1.8477,.6505;-3.2265,-.9479,.7665;1.7212,-.2295,.1124;1.5729,-1.3432,-.7335;2.9626,-.0194,.7071;.1859,.8942,1.7592;1.4584,3.2541,-.5785;2.6665,-2.179,-.9808;.2747,-1.6817,-1.3809;4.0428,-.8584,.4989;3.8882,-1.9449,-.359;-1.0097,-1.4177,-.6132;-2.1739,-1.5901,1.287;-3.082,-.5987,-.5054;-1.2557,-2.678,3.209;-5.2645,.3733,-.4123;.3155,-.0488,2.285;-.8716,1.1492,1.7541;.7645,1.673,2.2536;1.1984,4.0435,-1.2861;2.5388,-3.0276,-1.6405;4.9832,-.6449,.9916;4.7247,-2.6087,-.5383;-.359,-2.0602,3.2426;-1.0528,-3.6174,2.6949;-1.6256,-2.8668,4.2139;-5.0335,1.0273,.4284;-5.7572,-.535,-.0654;-5.8888,.8915,-1.1363; 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 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:.2642,1.8165,-.786;3.1149,1.0583,1.5108;1.3702,3.6926,.697;2.7103,2.795,-.7946;-1.0568,2.3541,-.4675;.5585,1.2552,-2.1034;.2134,-2.2276,-2.4676;-2.335,-1.968,2.548;-4.0541,.0439,-1.139;.6355,.6678,.3608;-1.9978,-.8345,-1.2697;-1.0297,-1.8477,.6505;-3.2265,-.9479,.7665;1.7212,-.2295,.1124;1.5729,-1.3432,-.7335;2.9626,-.0194,.7071;.1859,.8942,1.7592;1.4584,3.2541,-.5785;2.6665,-2.179,-.9808;.2747,-1.6817,-1.3809;4.0428,-.8584,.4989;3.8882,-1.9449,-.359;-1.0097,-1.4177,-.6132;-2.1739,-1.5901,1.287;-3.082,-.5987,-.5054;-1.2557,-2.678,3.209;-5.2645,.3733,-.4123;.3155,-.0488,2.285;-.8716,1.1492,1.7541;.7645,1.673,2.2536;1.1984,4.0435,-1.2861;2.5388,-3.0276,-1.6405;4.9832,-.6449,.9916;4.7247,-2.6087,-.5383;-.359,-2.0602,3.2426;-1.0528,-3.6174,2.6949;-1.6256,-2.8668,4.2139;-5.0335,1.0273,.4284;-5.7572,-.535,-.0654;-5.8888,.8915,-1.1363; 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 CONF23 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 3040.4823335807 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 -0.0552308554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738513 0.000000 2.634820 3.262764 0.000000 2.634588 2.914497 2.196916 0.000000 1.461285 4.795347 3.006324 3.806891 0.000000 1.461935 4.431244 3.800255 2.951968 2.548112 0.000000 4.380088 5.919753 6.811882 5.853207 5.158035 3.518761 0.000000 5.673945 6.319508 7.014070 7.701571 5.422829 6.355859 5.631869 0.000000 4.681308 7.710075 6.790257 7.310602 3.843441 4.865577 5.013587 4.538354 0.000000 1.665082 2.760888 3.130902 3.188222 2.528518 2.534368 4.069503 4.533784 4.962965 0.000000 3.518329 6.119964 5.975479 5.963708 3.419949 3.405445 2.874947 3.996627 2.239806 3.442334 0.000000 4.142945 5.134479 6.037931 6.134378 4.348020 4.442345 3.378207 2.306233 3.990884 3.030575 2.377169 0.000000 4.715648 6.692705 6.532166 7.189737 4.139290 5.236094 4.891807 2.238024 2.302110 4.205965 2.380868 2.376705 0.000000 2.667625 2.357185 3.980954 3.308874 3.837750 2.909643 3.594764 5.040560 5.915655 1.430214 4.013423 3.236600 5.042181 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2.620856 3.786390 3.344418 4.381821 6.148811 4.790616 6.114122 2.147083 5.131403 4.264267 5.000825 3.019849 4.321313 3.176097 1.088854 3.316947 5.377423 4.970289 4.498224 5.447235 4.573669 4.496232 5.250518 4.891289 6.719014 1.779596 1.789041 0.000000 2.466235 4.517343 2.021207 2.021411 2.934316 2.975214 6.456982 7.957585 6.603625 3.797953 5.831910 6.589449 6.979077 4.526323 5.427926 4.857191 4.496319 1.091544 6.400611 5.800028 5.941814 6.629870 5.929023 7.052040 6.362489 8.450253 7.483527 5.502584 4.680247 4.282185 0.000000 5.419350 5.192002 7.210445 5.886207 6.577714 4.741117 2.594560 6.513081 7.290522 4.613361 5.052569 4.401727 6.584614 3.401520 2.143051 3.839272 5.698633 6.461724 1.082405 2.646731 3.397683 2.152972 4.029760 5.731165 6.227478 6.167533 8.600369 5.406066 6.371780 6.356684 7.205708 0.000000 5.611335 2.580878 5.652814 4.493233 6.899539 5.724226 6.100961 7.597951 9.310540 4.585109 7.340568 6.141486 8.218324 3.403809 3.885033 2.134202 5.096243 5.485538 3.407441 5.373462 1.082895 2.170942 6.251961 7.225264 8.203060 6.926364 10.393412 4.880124 6.170806 4.976217 6.441506 4.310432 0.000000 6.288048 4.498556 7.244642 5.772628 7.619639 5.893718 4.921269 7.731390 9.190388 5.316442 6.991039 5.924949 8.226842 3.886466 3.401909 3.370506 6.176478 6.711328 2.148575 4.622967 2.145770 1.082782 5.857193 7.208268 8.061323 7.057770 10.425525 5.827927 7.120040 6.466102 7.566045 2.483567 2.502780 0.000000 5.625551 4.979207 6.524174 7.020862 5.808387 6.357177 5.741312 2.096594 6.105700 4.090959 4.954711 2.685926 3.948494 4.180535 4.478367 4.650448 3.350504 6.792990 5.196639 4.682121 5.324249 5.569895 3.962773 2.709096 4.857848 1.089487 6.583702 2.327618 3.574711 4.022020 7.758191 5.760047 5.967332 6.359227 0.000000 6.586231 6.374521 7.956041 8.213191 6.757138 7.025852 5.494256 2.094283 6.091905 5.163457 4.935148 2.704083 3.945791 5.083534 4.880600 5.746353 4.771208 8.014844 5.423404 4.703383 6.196723 6.044626 3.972917 2.710838 4.844824 1.089898 6.581737 3.843851 4.861898 5.611143 8.922186 5.660722 6.940489 6.697049 1.790596 0.000000 7.106594 6.722060 8.023053 8.714419 7.035375 7.853008 6.959389 2.021504 6.559219 5.696717 5.859914 3.753868 4.257851 5.914271 6.085081 6.438697 4.842772 8.363178 6.773464 6.026411 7.068581 7.222403 5.077401 3.239927 5.434853 1.087323 6.718836 3.928098 4.769429 5.492241 9.272389 7.186232 7.680883 7.935703 1.788372 1.788459 0.000000 5.492067 8.220015 6.941396 8.036583 4.286836 6.142674 6.819895 4.554800 2.093613 5.680777 3.945238 4.934075 2.698392 6.877877 7.114333 8.069124 5.388029 6.936574 8.459077 6.228066 9.270333 9.436656 4.822232 3.970587 2.706327 5.977637 1.089968 5.763325 4.369579 6.112632 7.132552 8.835281 10.170877 10.458302 6.269234 6.523486 6.411557 0.000000 6.504313 9.150827 8.321899 9.127958 5.531944 6.873632 6.654589 4.538147 2.094814 6.518830 3.958887 4.958322 2.695794 7.486769 7.404739 8.769154 6.379087 8.166061 8.631319 6.279246 9.821541 9.752341 4.859853 3.972735 2.711906 5.964676 1.090023 6.529784 5.478683 7.265343 8.416261 8.804430 10.792834 10.695477 6.512310 6.265130 6.389082 1.791227 0.000000 6.231949 9.386215 7.993735 8.813866 5.092590 6.529558 6.981225 5.863444 2.021029 6.697568 4.258657 5.857160 3.753967 7.792798 7.799543 9.087077 6.729478 7.737759 9.090925 6.683490 10.216241 10.209735 5.423241 5.082471 3.239857 7.286143 1.087341 7.147145 5.795897 7.507839 7.757939 9.307938 11.184256 11.191677 7.646311 7.641654 7.805425 1.788383 1.788593 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:.7788,1.7799,-.3287;3.1588,-.2922,1.6758;2.2837,2.8485,1.5515;3.3982,1.9816,-.1316;-.3515,2.5852,.1287;.9776,1.4862,-1.747;-.32,-1.5578,-2.9437;-2.9765,-1.7677,2.0178;-3.837,1.469,-1.0449;.7416,.3354,.4987;-2.1106,.0903,-1.4131;-1.5829,-1.5843,.1895;-3.4369,-.1417,.5505;1.5405,-.7521,.0248;1.1316,-1.5418,-1.0648;2.7538,-1.0574,.6361;.2944,.3442,1.9161;2.3177,2.7184,.2065;1.9554,-2.5748,-1.5228;-.1695,-1.3267,-1.7577;3.5616,-2.0987,.2154;3.1551,-2.8585,-.8791;-1.3684,-.892,-.9316;-2.6419,-1.1652,.8848;-3.1257,.4417,-.5999;-2.1834,-2.895,2.4716;-4.9442,1.9527,-.2438;.1202,-.6923,2.1946;-.6452,.888,1.9874;1.0404,.782,2.5774;2.334,3.6934,-.284;1.6307,-3.1686,-2.3675;4.4937,-2.2895,.7325;3.7777,-3.6737,-1.2259;-1.1517,-2.5895,2.6426;-2.226,-3.7032,1.7416;-2.6493,-3.2012,3.4051;-4.5862,2.2932,.7278;-5.6937,1.1707,-.1218;-5.3526,2.7854,-.8113; 0.2554812 0.1620395 0.1360015 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= 1.44D-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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57633791851 -1834.57633792 1 1.828867983340e+03 -1.039837007528e+04 3.694486192749e+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. PT1131.300S 2022-06-15T05:24:05.000 -89.09880 -24.73298 -24.73297 -24.71276 -19.18711 -19.18630 -19.15739 -19.15705 -19.15133 -14.39004 -14.33658 -14.33641 -14.33623 -10.38714 -10.32938 -10.32789 -10.30050 -10.28455 -10.28451 -10.25485 -10.22320 -10.22264 -10.21847 -10.21132 -10.20270 -10.19977 -10.19921 -8.16099 -6.12365 -6.12352 -6.12174 -1.30648 -1.25270 -1.24758 -1.15940 -1.12522 -1.11176 -1.08498 -1.05120 -1.02579 -0.98274 -0.92847 -0.91596 -0.88810 -0.80111 -0.78370 -0.77092 -0.75634 -0.74806 -0.72703 -0.71953 -0.68106 -0.65904 -0.64512 -0.63105 -0.60950 -0.60170 -0.59673 -0.59533 -0.58429 -0.56437 -0.55142 -0.54457 -0.52973 -0.52225 -0.52039 -0.51663 -0.49716 -0.49574 -0.49025 -0.48551 -0.48222 -0.47918 -0.47338 -0.46922 -0.45044 -0.44992 -0.44773 -0.44514 -0.43861 -0.43383 -0.42955 -0.42407 -0.41820 -0.41057 -0.39872 -0.39314 -0.38667 -0.38394 -0.38128 -0.37264 -0.36996 -0.36758 -0.36478 -0.35035 -0.33741 -0.31555 -0.30813 -0.30542 -0.30265 -0.29601 -0.28737 -0.27789 -0.27015 -0.09994 -0.05930 -0.04304 -0.03320 -0.00119 0.00388 0.00882 0.01033 0.01243 0.02091 0.02320 0.02494 0.03188 0.03274 0.03809 0.03967 0.04282 0.05092 0.05201 0.05628 0.06017 0.06146 0.06370 0.06730 0.07157 0.07658 0.07781 0.08148 0.08957 0.09389 0.09721 0.09917 0.10015 0.10238 0.10514 0.11148 0.11314 0.11814 0.12167 0.12551 0.12577 0.12838 0.13131 0.13287 0.14244 0.14288 0.14636 0.15118 0.15352 0.15375 0.15769 0.16016 0.16195 0.16601 0.16747 0.17182 0.17583 0.17760 0.18031 0.18262 0.18432 0.18620 0.18987 0.19299 0.19963 0.20025 0.20195 0.20433 0.20806 0.21295 0.21632 0.21715 0.22002 0.22290 0.22731 0.22929 0.23289 0.23453 0.23554 0.24122 0.24248 0.24932 0.25155 0.25276 0.25556 0.26054 0.26398 0.26969 0.27075 0.27394 0.27715 0.27967 0.28166 0.28557 0.28692 0.29063 0.29137 0.29630 0.29970 0.30135 0.30229 0.30720 0.31287 0.31333 0.31701 0.31887 0.32020 0.32078 0.32781 0.33004 0.33232 0.33601 0.34080 0.34271 0.34526 0.34992 0.35404 0.35820 0.36178 0.36630 0.37105 0.37353 0.37850 0.38416 0.38570 0.39072 0.39347 0.39751 0.40078 0.40270 0.40817 0.41246 0.41341 0.41556 0.42276 0.42619 0.42872 0.43566 0.43665 0.44129 0.44708 0.45502 0.45836 0.46205 0.46505 0.46805 0.47055 0.47743 0.47927 0.48601 0.49679 0.50273 0.50760 0.52054 0.53025 0.53058 0.53879 0.54565 0.55431 0.55559 0.56191 0.56626 0.57468 0.57694 0.58628 0.59370 0.60178 0.60375 0.61087 0.62003 0.62176 0.63141 0.63375 0.64265 0.64408 0.65342 0.65723 0.66442 0.66898 0.67034 0.68003 0.68831 0.68972 0.69823 0.70904 0.71143 0.71316 0.72331 0.72490 0.73460 0.73767 0.74490 0.74936 0.75696 0.76010 0.77092 0.77627 0.78037 0.78510 0.79411 0.80640 0.80896 0.81380 0.81806 0.82361 0.83019 0.83491 0.84641 0.85856 0.86877 0.87889 0.89434 0.90405 0.90947 0.91852 0.92132 0.92478 0.93210 0.94198 0.94617 0.95744 0.96977 0.97603 0.97703 0.98520 0.99544 0.99822 1.00185 1.02184 1.02328 1.03072 1.03581 1.04170 1.05212 1.05493 1.06136 1.06945 1.07550 1.07724 1.08726 1.09855 1.10223 1.11112 1.11673 1.12213 1.13519 1.14203 1.14961 1.16492 1.17185 1.17552 1.18351 1.19547 1.20498 1.20625 1.22000 1.22217 1.22684 1.24174 1.24417 1.24861 1.26618 1.27551 1.29309 1.29654 1.30990 1.31029 1.31536 1.32548 1.33584 1.34370 1.35571 1.36482 1.37221 1.37323 1.38143 1.39022 1.39869 1.40628 1.40934 1.42043 1.43304 1.44017 1.45043 1.45788 1.46615 1.47676 1.48152 1.49396 1.50255 1.50597 1.51232 1.52612 1.53212 1.54055 1.54539 1.54831 1.55607 1.56018 1.56497 1.57203 1.57695 1.58799 1.59349 1.61036 1.61739 1.62873 1.63451 1.64151 1.64632 1.65280 1.65961 1.67233 1.67942 1.69063 1.70082 1.70273 1.71656 1.72430 1.73110 1.73173 1.73486 1.73872 1.74129 1.75098 1.76034 1.76824 1.78100 1.78976 1.80102 1.81729 1.82037 1.82818 1.83090 1.84298 1.85821 1.87345 1.88089 1.89406 1.90117 1.91155 1.91552 1.92085 1.92444 1.94363 1.95232 1.96597 1.97975 1.98177 1.99903 2.00242 2.02058 2.03447 2.04569 2.04807 2.05374 2.05794 2.08546 2.09386 2.11549 2.11872 2.12298 2.12652 2.13763 2.14240 2.17282 2.17935 2.19251 2.20212 2.21439 2.21975 2.22897 2.24361 2.27021 2.28673 2.32121 2.35170 2.37080 2.39404 2.40393 2.41478 2.42217 2.44006 2.44214 2.44936 2.47537 2.50300 2.50680 2.51611 2.52123 2.53117 2.53688 2.54845 2.56187 2.56790 2.58364 2.59337 2.61076 2.63158 2.65500 2.65937 2.68035 2.69617 2.69986 2.70326 2.70877 2.71498 2.72894 2.73017 2.73939 2.74430 2.74723 2.75375 2.76665 2.77209 2.77899 2.79176 2.79526 2.79899 2.80302 2.81797 2.82034 2.82965 2.83099 2.84560 2.85034 2.85584 2.85993 2.86652 2.87752 2.88160 2.90176 2.90718 2.91462 2.94663 2.95728 2.98106 2.99335 3.01223 3.01929 3.03611 3.05494 3.05762 3.07309 3.08228 3.09023 3.11227 3.12022 3.14518 3.15814 3.17344 3.18163 3.20950 3.23491 3.24180 3.24439 3.28149 3.29851 3.32762 3.35312 3.36369 3.37483 3.40781 3.43800 3.45646 3.48183 3.52041 3.55151 3.57841 3.58510 3.60594 3.64287 3.66047 3.67016 3.70907 3.74909 3.75757 3.77391 3.78791 3.78919 3.79053 3.79850 3.80321 3.80815 3.81174 3.81576 3.82884 3.83866 3.86711 3.95442 3.96498 3.98217 3.98268 3.99160 3.99933 4.00778 4.01312 4.02858 4.05843 4.06969 4.09962 4.10598 4.12227 4.12855 4.14171 4.19994 4.30920 4.43226 4.44138 4.50931 4.51414 4.66356 4.83731 4.84172 4.89453 4.91061 4.94190 4.96380 5.01183 5.03475 5.06110 5.08435 5.10609 5.11847 5.16694 5.17843 5.21319 5.25786 5.31936 5.37998 5.41397 5.72681 5.77137 5.85621 6.29582 6.35136 6.35835 6.37719 6.40409 6.50225 6.52734 6.72252 6.78086 8.22683 17.40442 17.44688 17.55205 23.58399 23.62285 23.81187 23.81987 23.86832 23.91336 23.91948 23.92599 23.93707 23.97214 23.99546 24.03770 24.06603 24.16710 35.53900 35.56482 35.68464 35.70135 49.87844 49.91664 49.92852 49.97378 49.98664 66.74770 66.78666 66.81668 189.35768 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 0.719488 -0.131807 -0.061928 -0.044013 -0.073375 -0.084519 -0.250742 -0.160282 -0.150086 0.216242 0.029989 0.144951 -0.146224 -0.888446 0.367280 0.117203 -0.329975 -0.405666 0.393050 -0.295572 -0.146260 -0.406516 -0.951435 0.210282 0.128331 -0.271769 -0.241256 0.218989 0.230217 0.225287 0.323947 0.181641 0.192105 0.189181 0.192539 0.192667 0.194711 0.190065 0.188607 0.193103 -0.00000 3.2460 -4.1397 8.5132 10.0074 -138.1361 -135.5440 -177.6507 -8.4117 -7.5333 -5.7370 12.3075 14.8996 -27.2071 -8.4117 -7.5333 -5.7370 -3.4473 22.8406 111.6017 47.8144 13.5024 -7.8967 18.4213 -9.3973 16.9962 11.9571 -5148.2337 -2855.0184 -1922.6938 -381.6213 115.9448 128.7279 -65.7804 -36.5276 -99.2771 -1125.2584 -1358.8640 -782.1793 -0.9983 -104.7904 36.2598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-06-15T00:00:00.000 0 Wavefunction triafamone CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5763379 RMSD=4.899e-09 Dipole=1.6487204,-0.3325248,3.5598931 Quadrupole=12.8811669,3.0732147,-15.9543815,-6.3897614,-2.1931929,-11.6568237 PG=C01 [X(C14H13F3N4O5S1)] 0 0.264199326 1.816530748 -0.7859656088 0 3.114929473 1.0583387765 1.5107621365 0 1.370218733 3.6926228739 0.6970292002 0 2.7103275601 2.795018729 -0.7945648991 0 -1.0567659627 2.3540800472 -0.467459244 0 0.5585356475 1.2552410735 -2.1033771455 0 0.2133955706 -2.2275582814 -2.4676113542 0 -2.3349969503 -1.9679866158 2.5479906009 0 -4.0540943462 0.043862224 -1.1389899412 0 0.6355214996 0.6677770791 0.360761668 0 -1.9978417246 -0.8344763734 -1.2696669427 0 -1.0297009138 -1.8476686988 0.650508955 0 -3.2264625343 -0.9479461719 0.766541875 0 1.7212179952 -0.2294970006 0.1124175397 0 1.572909418 -1.3432188001 -0.733480977 0 2.9626284059 -0.0193912037 0.7071257073 0 0.1859420121 0.8942177358 1.7592161115 0 1.4583746569 3.2540519108 -0.578486591 0 2.6665103685 -2.1789843257 -0.9807860778 0 0.274653066 -1.6816965977 -1.3809394475 0 4.042776374 -0.8584019871 0.4989283945 0 3.8882156258 -1.9448840312 -0.3589946468 0 -1.009687559 -1.4176962591 -0.6131776009 0 -2.1738813774 -1.5901318387 1.2870418648 0 -3.0819905459 -0.5986684283 -0.5054066527 0 -1.2557288403 -2.6779705007 3.2090029853 0 -5.2645057942 0.3733317637 -0.4123487247 0 0.3154885395 -0.0487668799 2.2849512236 0 -0.8716107946 1.1491933901 1.7540970352 0 0.7644815255 1.67297239 2.2536216712 0 1.1984368319 4.0435058991 -1.2860619472 0 2.5388231922 -3.027560237 -1.6404940481 0 4.9831885954 -0.6448876848 0.9915729973 0 4.7246513371 -2.6086901917 -0.5383115227 0 -0.3589747007 -2.0601656182 3.2426455089 0 -1.0528128215 -3.617358658 2.6949479518 0 -1.6255590863 -2.8668182994 4.2139074796 0 -5.0334607463 1.0273413782 0.4284369889 0 -5.7572031233 -0.5349734993 -0.0653898064 0 -5.8887567292 0.8915437028 -1.136281262 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:.2642,1.8165,-.786;3.1149,1.0583,1.5108;1.3702,3.6926,.697;2.7103,2.795,-.7946;-1.0568,2.3541,-.4675;.5585,1.2552,-2.1034;.2134,-2.2276,-2.4676;-2.335,-1.968,2.548;-4.0541,.0439,-1.139;.6355,.6678,.3608;-1.9978,-.8345,-1.2697;-1.0297,-1.8477,.6505;-3.2265,-.9479,.7665;1.7212,-.2295,.1124;1.5729,-1.3432,-.7335;2.9626,-.0194,.7071;.1859,.8942,1.7592;1.4584,3.2541,-.5785;2.6665,-2.179,-.9808;.2747,-1.6817,-1.3809;4.0428,-.8584,.4989;3.8882,-1.9449,-.359;-1.0097,-1.4177,-.6132;-2.1739,-1.5901,1.287;-3.082,-.5987,-.5054;-1.2557,-2.678,3.209;-5.2645,.3733,-.4123;.3155,-.0488,2.285;-.8716,1.1492,1.7541;.7645,1.673,2.2536;1.1984,4.0435,-1.2861;2.5388,-3.0276,-1.6405;4.9832,-.6449,.9916;4.7247,-2.6087,-.5383;-.359,-2.0602,3.2426;-1.0528,-3.6174,2.6949;-1.6256,-2.8668,4.2139;-5.0335,1.0273,.4284;-5.7572,-.535,-.0654;-5.8888,.8915,-1.1363; 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 CONF23 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 3040.4823335807 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 -0.0552308554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738513 0.000000 2.634820 3.262764 0.000000 2.634588 2.914497 2.196916 0.000000 1.461285 4.795347 3.006324 3.806891 0.000000 1.461935 4.431244 3.800255 2.951968 2.548112 0.000000 4.380088 5.919753 6.811882 5.853207 5.158035 3.518761 0.000000 5.673945 6.319508 7.014070 7.701571 5.422829 6.355859 5.631869 0.000000 4.681308 7.710075 6.790257 7.310602 3.843441 4.865577 5.013587 4.538354 0.000000 1.665082 2.760888 3.130902 3.188222 2.528518 2.534368 4.069503 4.533784 4.962965 0.000000 3.518329 6.119964 5.975479 5.963708 3.419949 3.405445 2.874947 3.996627 2.239806 3.442334 0.000000 4.142945 5.134479 6.037931 6.134378 4.348020 4.442345 3.378207 2.306233 3.990884 3.030575 2.377169 0.000000 4.715648 6.692705 6.532166 7.189737 4.139290 5.236094 4.891807 2.238024 2.302110 4.205965 2.380868 2.376705 0.000000 2.667625 2.357185 3.980954 3.308874 3.837750 2.909643 3.594764 5.040560 5.915655 1.430214 4.013423 3.236600 5.042181 0.000000 3.420452 3.630693 5.239002 4.292139 4.544885 3.107662 2.374351 5.141024 5.809613 2.473897 3.646447 2.990565 5.043836 1.406384 0.000000 3.589074 1.352970 4.039173 3.199943 4.813372 3.911940 4.744812 5.937225 7.255794 2.451040 5.401698 4.391412 6.258641 1.392452 2.399830 0.000000 2.708272 2.944084 3.218979 4.062926 2.938300 3.897280 5.254742 3.894806 5.205825 1.486295 4.114782 3.197649 4.002933 2.516297 3.625374 3.106696 0.000000 1.880311 3.454025 1.351687 1.350847 2.673613 2.670252 5.930162 7.171765 6.403655 2.871949 5.398076 5.807625 6.435339 3.561116 4.601308 3.825050 3.557071 0.000000 4.666176 4.109641 6.242692 4.977681 5.888545 4.183022 2.868934 6.124693 7.080438 3.745493 4.862852 4.053748 6.268631 2.426762 1.398437 2.756914 4.806808 5.580262 0.000000 3.548478 4.892535 5.865282 5.130041 4.346794 3.037780 1.217610 4.725328 4.666278 2.946825 2.427838 2.419849 4.172275 2.536050 1.489711 3.787940 4.062485 5.138749 2.475560 0.000000 4.804567 2.357669 5.281443 4.098296 6.104038 4.835226 5.033796 6.790127 8.310004 3.736000 6.294249 5.170266 7.274714 2.436092 2.802521 1.383476 4.419861 4.975162 2.414042 4.290742 0.000000 5.240614 3.621230 6.263943 4.903450 6.553297 4.936643 4.246230 6.868731 8.224585 4.233682 6.058713 5.021399 7.271820 2.803687 2.421339 2.387645 5.123880 5.742929 1.390680 3.764502 1.392970 0.000000 3.480355 5.258739 5.787569 5.623022 3.774884 3.438693 2.364473 3.471635 3.417754 2.829217 1.321958 1.334983 2.652995 3.065314 2.586470 4.413361 3.521751 5.283726 3.772151 1.519436 5.203555 4.932747 0.000000 4.674072 5.919119 6.388760 6.886082 4.459039 5.201653 4.494755 1.326169 3.477178 3.721410 2.671847 1.334409 1.338376 4.289856 4.264026 5.402524 3.458859 6.335582 5.377656 3.622407 6.308992 6.291606 2.235154 0.000000 4.136289 6.724019 6.299460 6.719500 3.580740 4.386789 4.166905 3.428741 1.326371 4.021695 1.347248 2.666090 1.326921 4.856831 4.719583 6.192190 4.246953 5.955142 5.980689 3.634084 7.199893 7.100529 2.230888 2.240655 0.000000 6.202459 5.995555 7.334172 7.855684 6.235182 6.854421 5.880914 1.451149 5.843309 4.783653 4.899764 2.699330 3.583628 4.944297 5.032488 5.578707 4.115923 7.543230 5.760840 4.939859 6.223302 6.303030 4.032108 2.391721 4.632016 0.000000 5.726167 8.624530 7.501199 8.343178 4.650965 6.127410 6.402823 4.777803 1.449708 5.957745 3.586766 4.898580 2.699848 7.031296 7.056906 8.312231 5.890195 7.315960 8.350955 5.986952 9.432555 9.441890 4.620778 4.036716 2.390987 6.204428 0.000000 3.593396 3.108363 4.199041 4.827607 3.902886 4.584423 5.229188 3.282936 5.552045 2.078067 4.313252 2.777946 3.957210 2.593962 3.516766 3.081841 1.087382 4.518194 4.553040 4.013338 4.211658 4.832193 3.468315 3.093314 4.430728 3.199267 6.212079 0.000000 2.861350 3.994993 3.551370 4.694113 2.534038 4.115419 5.513847 3.533918 4.440711 2.108220 3.787676 3.197512 3.304328 3.364322 4.286705 4.142841 1.087868 3.911548 5.574464 4.376793 5.455006 6.057592 3.494564 3.068868 3.611946 4.112357 4.959130 1.768084 0.000000 3.083826 2.540516 2.620856 3.786390 3.344418 4.381821 6.148811 4.790616 6.114122 2.147083 5.131403 4.264267 5.000825 3.019849 4.321313 3.176097 1.088854 3.316947 5.377423 4.970289 4.498224 5.447235 4.573669 4.496232 5.250518 4.891289 6.719014 1.779596 1.789041 0.000000 2.466235 4.517343 2.021207 2.021411 2.934316 2.975214 6.456982 7.957585 6.603625 3.797953 5.831910 6.589449 6.979077 4.526323 5.427926 4.857191 4.496319 1.091544 6.400611 5.800028 5.941814 6.629870 5.929023 7.052040 6.362489 8.450253 7.483527 5.502584 4.680247 4.282185 0.000000 5.419350 5.192002 7.210445 5.886207 6.577714 4.741117 2.594560 6.513081 7.290522 4.613361 5.052569 4.401727 6.584614 3.401520 2.143051 3.839272 5.698633 6.461724 1.082405 2.646731 3.397683 2.152972 4.029760 5.731165 6.227478 6.167533 8.600369 5.406066 6.371780 6.356684 7.205708 0.000000 5.611335 2.580878 5.652814 4.493233 6.899539 5.724226 6.100961 7.597951 9.310540 4.585109 7.340568 6.141486 8.218324 3.403809 3.885033 2.134202 5.096243 5.485538 3.407441 5.373462 1.082895 2.170942 6.251961 7.225264 8.203060 6.926364 10.393412 4.880124 6.170806 4.976217 6.441506 4.310432 0.000000 6.288048 4.498556 7.244642 5.772628 7.619639 5.893718 4.921269 7.731390 9.190388 5.316442 6.991039 5.924949 8.226842 3.886466 3.401909 3.370506 6.176478 6.711328 2.148575 4.622967 2.145770 1.082782 5.857193 7.208268 8.061323 7.057770 10.425525 5.827927 7.120040 6.466102 7.566045 2.483567 2.502780 0.000000 5.625551 4.979207 6.524174 7.020862 5.808387 6.357177 5.741312 2.096594 6.105700 4.090959 4.954711 2.685926 3.948494 4.180535 4.478367 4.650448 3.350504 6.792990 5.196639 4.682121 5.324249 5.569895 3.962773 2.709096 4.857848 1.089487 6.583702 2.327618 3.574711 4.022020 7.758191 5.760047 5.967332 6.359227 0.000000 6.586231 6.374521 7.956041 8.213191 6.757138 7.025852 5.494256 2.094283 6.091905 5.163457 4.935148 2.704083 3.945791 5.083534 4.880600 5.746353 4.771208 8.014844 5.423404 4.703383 6.196723 6.044626 3.972917 2.710838 4.844824 1.089898 6.581737 3.843851 4.861898 5.611143 8.922186 5.660722 6.940489 6.697049 1.790596 0.000000 7.106594 6.722060 8.023053 8.714419 7.035375 7.853008 6.959389 2.021504 6.559219 5.696717 5.859914 3.753868 4.257851 5.914271 6.085081 6.438697 4.842772 8.363178 6.773464 6.026411 7.068581 7.222403 5.077401 3.239927 5.434853 1.087323 6.718836 3.928098 4.769429 5.492241 9.272389 7.186232 7.680883 7.935703 1.788372 1.788459 0.000000 5.492067 8.220015 6.941396 8.036583 4.286836 6.142674 6.819895 4.554800 2.093613 5.680777 3.945238 4.934075 2.698392 6.877877 7.114333 8.069124 5.388029 6.936574 8.459077 6.228066 9.270333 9.436656 4.822232 3.970587 2.706327 5.977637 1.089968 5.763325 4.369579 6.112632 7.132552 8.835281 10.170877 10.458302 6.269234 6.523486 6.411557 0.000000 6.504313 9.150827 8.321899 9.127958 5.531944 6.873632 6.654589 4.538147 2.094814 6.518830 3.958887 4.958322 2.695794 7.486769 7.404739 8.769154 6.379087 8.166061 8.631319 6.279246 9.821541 9.752341 4.859853 3.972735 2.711906 5.964676 1.090023 6.529784 5.478683 7.265343 8.416261 8.804430 10.792834 10.695477 6.512310 6.265130 6.389082 1.791227 0.000000 6.231949 9.386215 7.993735 8.813866 5.092590 6.529558 6.981225 5.863444 2.021029 6.697568 4.258657 5.857160 3.753967 7.792798 7.799543 9.087077 6.729478 7.737759 9.090925 6.683490 10.216241 10.209735 5.423241 5.082471 3.239857 7.286143 1.087341 7.147145 5.795897 7.507839 7.757939 9.307938 11.184256 11.191677 7.646311 7.641654 7.805425 1.788383 1.788593 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:.7788,1.7799,-.3287;3.1588,-.2922,1.6758;2.2837,2.8485,1.5515;3.3982,1.9816,-.1316;-.3515,2.5852,.1287;.9776,1.4862,-1.747;-.32,-1.5578,-2.9437;-2.9765,-1.7677,2.0178;-3.837,1.469,-1.0449;.7416,.3354,.4987;-2.1106,.0903,-1.4131;-1.5829,-1.5843,.1895;-3.4369,-.1417,.5505;1.5405,-.7521,.0248;1.1316,-1.5418,-1.0648;2.7538,-1.0574,.6361;.2944,.3442,1.9161;2.3177,2.7184,.2065;1.9554,-2.5748,-1.5228;-.1695,-1.3267,-1.7577;3.5616,-2.0987,.2154;3.1551,-2.8585,-.8791;-1.3684,-.892,-.9316;-2.6419,-1.1652,.8848;-3.1257,.4417,-.5999;-2.1834,-2.895,2.4716;-4.9442,1.9527,-.2438;.1202,-.6923,2.1946;-.6452,.888,1.9874;1.0404,.782,2.5774;2.334,3.6934,-.284;1.6307,-3.1686,-2.3675;4.4937,-2.2895,.7325;3.7777,-3.6737,-1.2259;-1.1517,-2.5895,2.6426;-2.226,-3.7032,1.7416;-2.6493,-3.2012,3.4051;-4.5862,2.2932,.7278;-5.6937,1.1707,-.1218;-5.3526,2.7854,-.8113; 0.2554812 0.1620395 0.1360015 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= 1.44D-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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57633791851 -1834.57633791844 0.000000000074 -1834.57633792 2 1.828867983672e+03 -1.039837007531e+04 3.694486192452e+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 3.6767 337.22 0.0109 0.000 97 105 0.17035 98 105 -0.11497 101 105 0.20048 102 105 -0.37734 103 105 0.50080 -1834.44122345 2 Singlet-A 3.9168 316.55 0.0335 0.000 104 105 0.69729 3 Singlet-A 4.2874 289.18 0.1132 0.000 99 105 -0.22687 102 105 0.50636 103 105 0.39718 4 Singlet-A 4.5169 274.49 0.0236 0.000 98 105 0.15907 99 105 -0.32692 100 105 -0.18170 101 105 0.52815 103 105 -0.18473 5 Singlet-A 4.5417 272.99 0.0318 0.000 97 105 -0.15469 98 105 0.14514 99 105 0.52923 99 106 -0.11828 101 105 0.32859 102 105 0.12151 103 105 0.13718 6 Singlet-A 4.6392 267.25 0.0083 0.000 97 105 -0.31133 98 105 0.39701 100 105 -0.27208 101 105 -0.22517 102 105 -0.24368 103 105 0.12774 103 106 -0.13302 7 Singlet-A 4.8393 256.20 0.0122 0.000 97 105 -0.34429 99 105 -0.12921 100 105 0.55753 8 Singlet-A 4.9913 248.40 0.0644 0.000 103 107 -0.15955 104 106 0.65015 9 Singlet-A 5.0759 244.26 0.0097 0.000 97 105 0.43758 98 105 0.46031 100 105 0.24445 103 106 -0.13322 10 Singlet-A 5.1237 241.98 0.0097 0.000 98 105 0.21997 101 106 0.11853 102 106 -0.27087 103 106 0.56840 PT42728.900S 2022-06-15T05:53:52.000 -89.09880 -24.73298 -24.73297 -24.71276 -19.18711 -19.18630 -19.15739 -19.15705 -19.15133 -14.39004 -14.33658 -14.33641 -14.33623 -10.38714 -10.32938 -10.32789 -10.30050 -10.28455 -10.28451 -10.25485 -10.22320 -10.22264 -10.21847 -10.21132 -10.20270 -10.19977 -10.19921 -8.16099 -6.12365 -6.12352 -6.12174 -1.30648 -1.25270 -1.24758 -1.15940 -1.12522 -1.11176 -1.08498 -1.05120 -1.02579 -0.98274 -0.92847 -0.91596 -0.88810 -0.80111 -0.78370 -0.77092 -0.75634 -0.74806 -0.72703 -0.71953 -0.68106 -0.65904 -0.64512 -0.63105 -0.60950 -0.60170 -0.59673 -0.59533 -0.58429 -0.56437 -0.55142 -0.54457 -0.52973 -0.52225 -0.52039 -0.51663 -0.49716 -0.49574 -0.49025 -0.48551 -0.48222 -0.47918 -0.47338 -0.46922 -0.45044 -0.44992 -0.44773 -0.44514 -0.43861 -0.43383 -0.42955 -0.42407 -0.41820 -0.41057 -0.39872 -0.39314 -0.38667 -0.38394 -0.38128 -0.37264 -0.36996 -0.36758 -0.36478 -0.35035 -0.33741 -0.31555 -0.30813 -0.30542 -0.30265 -0.29601 -0.28737 -0.27789 -0.27015 -0.09994 -0.05930 -0.04304 -0.03320 -0.00119 0.00388 0.00882 0.01033 0.01243 0.02091 0.02320 0.02494 0.03188 0.03274 0.03809 0.03967 0.04282 0.05092 0.05201 0.05628 0.06017 0.06146 0.06370 0.06730 0.07157 0.07658 0.07781 0.08148 0.08957 0.09389 0.09721 0.09917 0.10015 0.10238 0.10514 0.11148 0.11314 0.11814 0.12167 0.12551 0.12577 0.12838 0.13131 0.13287 0.14244 0.14288 0.14636 0.15118 0.15352 0.15375 0.15769 0.16016 0.16195 0.16601 0.16747 0.17182 0.17583 0.17760 0.18031 0.18262 0.18432 0.18620 0.18987 0.19299 0.19963 0.20025 0.20195 0.20433 0.20806 0.21295 0.21632 0.21715 0.22002 0.22290 0.22731 0.22929 0.23289 0.23453 0.23554 0.24122 0.24248 0.24932 0.25155 0.25276 0.25556 0.26054 0.26398 0.26969 0.27075 0.27394 0.27715 0.27967 0.28166 0.28557 0.28692 0.29063 0.29137 0.29630 0.29970 0.30135 0.30229 0.30720 0.31287 0.31333 0.31701 0.31887 0.32020 0.32078 0.32781 0.33004 0.33232 0.33601 0.34080 0.34271 0.34526 0.34992 0.35404 0.35820 0.36178 0.36630 0.37105 0.37353 0.37850 0.38416 0.38570 0.39072 0.39347 0.39751 0.40078 0.40270 0.40817 0.41246 0.41341 0.41556 0.42276 0.42619 0.42872 0.43566 0.43665 0.44129 0.44708 0.45502 0.45836 0.46205 0.46505 0.46805 0.47055 0.47743 0.47927 0.48601 0.49679 0.50273 0.50760 0.52054 0.53025 0.53058 0.53879 0.54565 0.55431 0.55559 0.56191 0.56626 0.57468 0.57694 0.58628 0.59370 0.60178 0.60375 0.61087 0.62003 0.62176 0.63141 0.63375 0.64265 0.64408 0.65342 0.65723 0.66442 0.66898 0.67034 0.68003 0.68831 0.68972 0.69823 0.70904 0.71143 0.71316 0.72331 0.72490 0.73460 0.73767 0.74490 0.74936 0.75696 0.76010 0.77092 0.77627 0.78037 0.78510 0.79411 0.80640 0.80896 0.81380 0.81806 0.82361 0.83019 0.83491 0.84641 0.85856 0.86877 0.87889 0.89434 0.90405 0.90947 0.91852 0.92132 0.92478 0.93210 0.94198 0.94617 0.95744 0.96977 0.97603 0.97703 0.98520 0.99544 0.99822 1.00185 1.02184 1.02328 1.03072 1.03581 1.04170 1.05212 1.05493 1.06136 1.06945 1.07550 1.07724 1.08726 1.09855 1.10223 1.11112 1.11673 1.12213 1.13519 1.14203 1.14961 1.16492 1.17185 1.17552 1.18351 1.19547 1.20498 1.20625 1.22000 1.22217 1.22684 1.24174 1.24417 1.24861 1.26618 1.27551 1.29309 1.29654 1.30990 1.31029 1.31536 1.32548 1.33584 1.34370 1.35571 1.36482 1.37221 1.37323 1.38143 1.39022 1.39869 1.40628 1.40934 1.42043 1.43304 1.44017 1.45043 1.45788 1.46615 1.47676 1.48152 1.49396 1.50255 1.50597 1.51232 1.52612 1.53212 1.54055 1.54539 1.54831 1.55607 1.56018 1.56497 1.57203 1.57695 1.58799 1.59349 1.61036 1.61739 1.62873 1.63451 1.64151 1.64632 1.65280 1.65961 1.67233 1.67942 1.69063 1.70082 1.70273 1.71656 1.72430 1.73110 1.73173 1.73486 1.73872 1.74129 1.75098 1.76034 1.76824 1.78100 1.78976 1.80102 1.81729 1.82037 1.82818 1.83090 1.84298 1.85821 1.87345 1.88089 1.89406 1.90117 1.91155 1.91552 1.92085 1.92444 1.94363 1.95232 1.96597 1.97975 1.98177 1.99903 2.00242 2.02058 2.03447 2.04569 2.04807 2.05374 2.05794 2.08546 2.09386 2.11549 2.11872 2.12298 2.12652 2.13763 2.14240 2.17282 2.17935 2.19251 2.20212 2.21439 2.21975 2.22897 2.24361 2.27021 2.28673 2.32121 2.35170 2.37080 2.39404 2.40393 2.41478 2.42217 2.44006 2.44214 2.44936 2.47537 2.50300 2.50680 2.51611 2.52123 2.53117 2.53688 2.54845 2.56187 2.56790 2.58364 2.59337 2.61076 2.63158 2.65500 2.65937 2.68035 2.69617 2.69986 2.70326 2.70877 2.71498 2.72894 2.73017 2.73939 2.74430 2.74723 2.75375 2.76665 2.77209 2.77899 2.79176 2.79526 2.79899 2.80302 2.81797 2.82034 2.82965 2.83099 2.84560 2.85034 2.85584 2.85993 2.86652 2.87752 2.88160 2.90176 2.90718 2.91462 2.94663 2.95728 2.98106 2.99335 3.01223 3.01929 3.03611 3.05494 3.05762 3.07309 3.08228 3.09023 3.11227 3.12022 3.14518 3.15814 3.17344 3.18163 3.20950 3.23491 3.24180 3.24439 3.28149 3.29851 3.32762 3.35312 3.36369 3.37483 3.40781 3.43800 3.45646 3.48183 3.52041 3.55151 3.57841 3.58510 3.60594 3.64287 3.66047 3.67016 3.70907 3.74909 3.75757 3.77391 3.78791 3.78919 3.79053 3.79850 3.80321 3.80815 3.81174 3.81576 3.82884 3.83866 3.86711 3.95442 3.96498 3.98217 3.98268 3.99160 3.99933 4.00778 4.01312 4.02858 4.05843 4.06969 4.09962 4.10598 4.12227 4.12855 4.14171 4.19994 4.30920 4.43226 4.44138 4.50931 4.51414 4.66356 4.83731 4.84172 4.89453 4.91061 4.94190 4.96380 5.01183 5.03475 5.06110 5.08435 5.10609 5.11847 5.16694 5.17843 5.21319 5.25786 5.31936 5.37998 5.41397 5.72681 5.77137 5.85621 6.29582 6.35136 6.35835 6.37719 6.40409 6.50225 6.52734 6.72252 6.78086 8.22683 17.40442 17.44688 17.55205 23.58399 23.62285 23.81187 23.81987 23.86832 23.91336 23.91948 23.92599 23.93707 23.97214 23.99546 24.03770 24.06603 24.16710 35.53900 35.56482 35.68464 35.70135 49.87844 49.91664 49.92852 49.97378 49.98664 66.74770 66.78666 66.81668 189.35768 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 0.719488 -0.131807 -0.061928 -0.044013 -0.073375 -0.084519 -0.250742 -0.160282 -0.150086 0.216242 0.029989 0.144951 -0.146224 -0.888446 0.367280 0.117203 -0.329975 -0.405666 0.393050 -0.295572 -0.146260 -0.406516 -0.951435 0.210282 0.128331 -0.271769 -0.241256 0.218989 0.230217 0.225287 0.323947 0.181641 0.192105 0.189181 0.192539 0.192667 0.194711 0.190065 0.188607 0.193103 -0.00000 3.2460 -4.1397 8.5132 10.0074 -138.1361 -135.5440 -177.6507 -8.4117 -7.5333 -5.7370 12.3075 14.8996 -27.2071 -8.4117 -7.5333 -5.7370 -3.4472 22.8406 111.6017 47.8144 13.5025 -7.8967 18.4213 -9.3973 16.9962 11.9570 -5148.2337 -2855.0183 -1922.6938 -381.6213 115.9448 128.7279 -65.7804 -36.5276 -99.2771 -1125.2584 -1358.8640 -782.1793 -0.9983 -104.7904 36.2598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum triafamone CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5763379 RMSD=2.727e-09 PG=C01 [X(C14H13F3N4O5S1)] 0 0.264199326 1.816530748 -0.7859656088 0 3.114929473 1.0583387765 1.5107621365 0 1.370218733 3.6926228739 0.6970292002 0 2.7103275601 2.795018729 -0.7945648991 0 -1.0567659627 2.3540800472 -0.467459244 0 0.5585356475 1.2552410735 -2.1033771455 0 0.2133955706 -2.2275582814 -2.4676113542 0 -2.3349969503 -1.9679866158 2.5479906009 0 -4.0540943462 0.043862224 -1.1389899412 0 0.6355214996 0.6677770791 0.360761668 0 -1.9978417246 -0.8344763734 -1.2696669427 0 -1.0297009138 -1.8476686988 0.650508955 0 -3.2264625343 -0.9479461719 0.766541875 0 1.7212179952 -0.2294970006 0.1124175397 0 1.572909418 -1.3432188001 -0.733480977 0 2.9626284059 -0.0193912037 0.7071257073 0 0.1859420121 0.8942177358 1.7592161115 0 1.4583746569 3.2540519108 -0.578486591 0 2.6665103685 -2.1789843257 -0.9807860778 0 0.274653066 -1.6816965977 -1.3809394475 0 4.042776374 -0.8584019871 0.4989283945 0 3.8882156258 -1.9448840312 -0.3589946468 0 -1.009687559 -1.4176962591 -0.6131776009 0 -2.1738813774 -1.5901318387 1.2870418648 0 -3.0819905459 -0.5986684283 -0.5054066527 0 -1.2557288403 -2.6779705007 3.2090029853 0 -5.2645057942 0.3733317637 -0.4123487247 0 0.3154885395 -0.0487668799 2.2849512236 0 -0.8716107946 1.1491933901 1.7540970352 0 0.7644815255 1.67297239 2.2536216712 0 1.1984368319 4.0435058991 -1.2860619472 0 2.5388231922 -3.027560237 -1.6404940481 0 4.9831885954 -0.6448876848 0.9915729973 0 4.7246513371 -2.6086901917 -0.5383115227 0 -0.3589747007 -2.0601656182 3.2426455089 0 -1.0528128215 -3.617358658 2.6949479518 0 -1.6255590863 -2.8668182994 4.2139074796 0 -5.0334607463 1.0273413782 0.4284369889 0 -5.7572031233 -0.5349734993 -0.0653898064 0 -5.8887567292 0.8915437028 -1.136281262 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:.2642,1.8165,-.786;3.1149,1.0583,1.5108;1.3702,3.6926,.697;2.7103,2.795,-.7946;-1.0568,2.3541,-.4675;.5585,1.2552,-2.1034;.2134,-2.2276,-2.4676;-2.335,-1.968,2.548;-4.0541,.0439,-1.139;.6355,.6678,.3608;-1.9978,-.8345,-1.2697;-1.0297,-1.8477,.6505;-3.2265,-.9479,.7665;1.7212,-.2295,.1124;1.5729,-1.3432,-.7335;2.9626,-.0194,.7071;.1859,.8942,1.7592;1.4584,3.2541,-.5785;2.6665,-2.179,-.9808;.2747,-1.6817,-1.3809;4.0428,-.8584,.4989;3.8882,-1.9449,-.359;-1.0097,-1.4177,-.6132;-2.1739,-1.5901,1.287;-3.082,-.5987,-.5054;-1.2557,-2.678,3.209;-5.2645,.3733,-.4123;.3155,-.0488,2.285;-.8716,1.1492,1.7541;.7645,1.673,2.2536;1.1984,4.0435,-1.2861;2.5388,-3.0276,-1.6405;4.9832,-.6449,.9916;4.7247,-2.6087,-.5383;-.359,-2.0602,3.2426;-1.0528,-3.6174,2.6949;-1.6256,-2.8668,4.2139;-5.0335,1.0273,.4284;-5.7572,-.535,-.0654;-5.8888,.8915,-1.1363; 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 CONF23 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 3040.4823335807 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 -0.0552308554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738513 0.000000 2.634820 3.262764 0.000000 2.634588 2.914497 2.196916 0.000000 1.461285 4.795347 3.006324 3.806891 0.000000 1.461935 4.431244 3.800255 2.951968 2.548112 0.000000 4.380088 5.919753 6.811882 5.853207 5.158035 3.518761 0.000000 5.673945 6.319508 7.014070 7.701571 5.422829 6.355859 5.631869 0.000000 4.681308 7.710075 6.790257 7.310602 3.843441 4.865577 5.013587 4.538354 0.000000 1.665082 2.760888 3.130902 3.188222 2.528518 2.534368 4.069503 4.533784 4.962965 0.000000 3.518329 6.119964 5.975479 5.963708 3.419949 3.405445 2.874947 3.996627 2.239806 3.442334 0.000000 4.142945 5.134479 6.037931 6.134378 4.348020 4.442345 3.378207 2.306233 3.990884 3.030575 2.377169 0.000000 4.715648 6.692705 6.532166 7.189737 4.139290 5.236094 4.891807 2.238024 2.302110 4.205965 2.380868 2.376705 0.000000 2.667625 2.357185 3.980954 3.308874 3.837750 2.909643 3.594764 5.040560 5.915655 1.430214 4.013423 3.236600 5.042181 0.000000 3.420452 3.630693 5.239002 4.292139 4.544885 3.107662 2.374351 5.141024 5.809613 2.473897 3.646447 2.990565 5.043836 1.406384 0.000000 3.589074 1.352970 4.039173 3.199943 4.813372 3.911940 4.744812 5.937225 7.255794 2.451040 5.401698 4.391412 6.258641 1.392452 2.399830 0.000000 2.708272 2.944084 3.218979 4.062926 2.938300 3.897280 5.254742 3.894806 5.205825 1.486295 4.114782 3.197649 4.002933 2.516297 3.625374 3.106696 0.000000 1.880311 3.454025 1.351687 1.350847 2.673613 2.670252 5.930162 7.171765 6.403655 2.871949 5.398076 5.807625 6.435339 3.561116 4.601308 3.825050 3.557071 0.000000 4.666176 4.109641 6.242692 4.977681 5.888545 4.183022 2.868934 6.124693 7.080438 3.745493 4.862852 4.053748 6.268631 2.426762 1.398437 2.756914 4.806808 5.580262 0.000000 3.548478 4.892535 5.865282 5.130041 4.346794 3.037780 1.217610 4.725328 4.666278 2.946825 2.427838 2.419849 4.172275 2.536050 1.489711 3.787940 4.062485 5.138749 2.475560 0.000000 4.804567 2.357669 5.281443 4.098296 6.104038 4.835226 5.033796 6.790127 8.310004 3.736000 6.294249 5.170266 7.274714 2.436092 2.802521 1.383476 4.419861 4.975162 2.414042 4.290742 0.000000 5.240614 3.621230 6.263943 4.903450 6.553297 4.936643 4.246230 6.868731 8.224585 4.233682 6.058713 5.021399 7.271820 2.803687 2.421339 2.387645 5.123880 5.742929 1.390680 3.764502 1.392970 0.000000 3.480355 5.258739 5.787569 5.623022 3.774884 3.438693 2.364473 3.471635 3.417754 2.829217 1.321958 1.334983 2.652995 3.065314 2.586470 4.413361 3.521751 5.283726 3.772151 1.519436 5.203555 4.932747 0.000000 4.674072 5.919119 6.388760 6.886082 4.459039 5.201653 4.494755 1.326169 3.477178 3.721410 2.671847 1.334409 1.338376 4.289856 4.264026 5.402524 3.458859 6.335582 5.377656 3.622407 6.308992 6.291606 2.235154 0.000000 4.136289 6.724019 6.299460 6.719500 3.580740 4.386789 4.166905 3.428741 1.326371 4.021695 1.347248 2.666090 1.326921 4.856831 4.719583 6.192190 4.246953 5.955142 5.980689 3.634084 7.199893 7.100529 2.230888 2.240655 0.000000 6.202459 5.995555 7.334172 7.855684 6.235182 6.854421 5.880914 1.451149 5.843309 4.783653 4.899764 2.699330 3.583628 4.944297 5.032488 5.578707 4.115923 7.543230 5.760840 4.939859 6.223302 6.303030 4.032108 2.391721 4.632016 0.000000 5.726167 8.624530 7.501199 8.343178 4.650965 6.127410 6.402823 4.777803 1.449708 5.957745 3.586766 4.898580 2.699848 7.031296 7.056906 8.312231 5.890195 7.315960 8.350955 5.986952 9.432555 9.441890 4.620778 4.036716 2.390987 6.204428 0.000000 3.593396 3.108363 4.199041 4.827607 3.902886 4.584423 5.229188 3.282936 5.552045 2.078067 4.313252 2.777946 3.957210 2.593962 3.516766 3.081841 1.087382 4.518194 4.553040 4.013338 4.211658 4.832193 3.468315 3.093314 4.430728 3.199267 6.212079 0.000000 2.861350 3.994993 3.551370 4.694113 2.534038 4.115419 5.513847 3.533918 4.440711 2.108220 3.787676 3.197512 3.304328 3.364322 4.286705 4.142841 1.087868 3.911548 5.574464 4.376793 5.455006 6.057592 3.494564 3.068868 3.611946 4.112357 4.959130 1.768084 0.000000 3.083826 2.540516 2.620856 3.786390 3.344418 4.381821 6.148811 4.790616 6.114122 2.147083 5.131403 4.264267 5.000825 3.019849 4.321313 3.176097 1.088854 3.316947 5.377423 4.970289 4.498224 5.447235 4.573669 4.496232 5.250518 4.891289 6.719014 1.779596 1.789041 0.000000 2.466235 4.517343 2.021207 2.021411 2.934316 2.975214 6.456982 7.957585 6.603625 3.797953 5.831910 6.589449 6.979077 4.526323 5.427926 4.857191 4.496319 1.091544 6.400611 5.800028 5.941814 6.629870 5.929023 7.052040 6.362489 8.450253 7.483527 5.502584 4.680247 4.282185 0.000000 5.419350 5.192002 7.210445 5.886207 6.577714 4.741117 2.594560 6.513081 7.290522 4.613361 5.052569 4.401727 6.584614 3.401520 2.143051 3.839272 5.698633 6.461724 1.082405 2.646731 3.397683 2.152972 4.029760 5.731165 6.227478 6.167533 8.600369 5.406066 6.371780 6.356684 7.205708 0.000000 5.611335 2.580878 5.652814 4.493233 6.899539 5.724226 6.100961 7.597951 9.310540 4.585109 7.340568 6.141486 8.218324 3.403809 3.885033 2.134202 5.096243 5.485538 3.407441 5.373462 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7.265343 8.416261 8.804430 10.792834 10.695477 6.512310 6.265130 6.389082 1.791227 0.000000 6.231949 9.386215 7.993735 8.813866 5.092590 6.529558 6.981225 5.863444 2.021029 6.697568 4.258657 5.857160 3.753967 7.792798 7.799543 9.087077 6.729478 7.737759 9.090925 6.683490 10.216241 10.209735 5.423241 5.082471 3.239857 7.286143 1.087341 7.147145 5.795897 7.507839 7.757939 9.307938 11.184256 11.191677 7.646311 7.641654 7.805425 1.788383 1.788593 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:.7788,1.7799,-.3287;3.1588,-.2922,1.6758;2.2837,2.8485,1.5515;3.3982,1.9816,-.1316;-.3515,2.5852,.1287;.9776,1.4862,-1.747;-.32,-1.5578,-2.9437;-2.9765,-1.7677,2.0178;-3.837,1.469,-1.0449;.7416,.3354,.4987;-2.1106,.0903,-1.4131;-1.5829,-1.5843,.1895;-3.4369,-.1417,.5505;1.5405,-.7521,.0248;1.1316,-1.5418,-1.0648;2.7538,-1.0574,.6361;.2944,.3442,1.9161;2.3177,2.7184,.2065;1.9554,-2.5748,-1.5228;-.1695,-1.3267,-1.7577;3.5616,-2.0987,.2154;3.1551,-2.8585,-.8791;-1.3684,-.892,-.9316;-2.6419,-1.1652,.8848;-3.1257,.4417,-.5999;-2.1834,-2.895,2.4716;-4.9442,1.9527,-.2438;.1202,-.6923,2.1946;-.6452,.888,1.9874;1.0404,.782,2.5774;2.334,3.6934,-.284;1.6307,-3.1686,-2.3675;4.4937,-2.2895,.7325;3.7777,-3.6737,-1.2259;-1.1517,-2.5895,2.6426;-2.226,-3.7032,1.7416;-2.6493,-3.2012,3.4051;-4.5862,2.2932,.7278;-5.6937,1.1707,-.1218;-5.3526,2.7854,-.8113; 0.2554812 0.1620395 0.1360015 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= 1.10D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 7.99D-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= 1311 1298 1305 1305 1311 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.58003260439 -1834.72160544567 -0.141572841279 -1834.71805031639 0.003555129281 -1834.72451996723 -0.006469650840 -1834.72464243221 -0.000122464979 -1834.72466096613 -0.000018533915 -1834.72466474262 -0.000003776496 -1834.72466506379 -0.000000321169 -1834.72466509810 -0.000000034309 -1834.72466510190 -0.000000003804 -1834.72466510164 0.000000000266 -1834.72466510176 -0.000000000119 -1834.72466510 12 1.828256915027e+03 -1.039891090152e+04 3.695489760121e+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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3.39603 3.40692 3.41506 3.42500 3.43191 3.44009 3.44624 3.45070 3.45215 3.46481 3.47667 3.49094 3.49701 3.50354 3.50871 3.51288 3.52298 3.53245 3.54302 3.55200 3.55798 3.56735 3.57697 3.58348 3.59029 3.59645 3.59869 3.60587 3.60719 3.61563 3.61965 3.63128 3.64408 3.65198 3.65649 3.66206 3.66409 3.67381 3.67497 3.67879 3.68952 3.70343 3.70965 3.71376 3.71945 3.72745 3.75012 3.75318 3.76055 3.76513 3.77450 3.78118 3.79626 3.80031 3.80831 3.81789 3.82526 3.83478 3.84361 3.84981 3.86223 3.87402 3.87535 3.89428 3.90909 3.90929 3.92041 3.94220 3.95193 3.98246 4.00578 4.02107 4.02503 4.04731 4.05676 4.07273 4.10667 4.11925 4.15417 4.16000 4.16737 4.17748 4.18585 4.19130 4.20625 4.21860 4.23355 4.24312 4.25344 4.26802 4.27618 4.28355 4.28509 4.29462 4.29822 4.30573 4.31468 4.32180 4.32485 4.34399 4.34568 4.35300 4.36197 4.37213 4.37393 4.38931 4.39304 4.40078 4.40727 4.41602 4.41903 4.42578 4.43497 4.43672 4.44732 4.45319 4.46134 4.47557 4.48740 4.49981 4.50400 4.51205 4.52671 4.53277 4.54471 4.55187 4.56590 4.56940 4.57527 4.57994 4.59280 4.60221 4.62350 4.63148 4.65538 4.67465 4.68515 4.68984 4.69720 4.69860 4.70790 4.71857 4.73408 4.73707 4.74189 4.76146 4.77339 4.78418 4.79719 4.80764 4.81313 4.82408 4.82652 4.84172 4.85396 4.86684 4.88289 4.89499 4.90748 4.91579 4.92371 4.92938 4.94954 4.97073 4.99666 5.00656 5.01783 5.02351 5.03410 5.04549 5.05621 5.06663 5.07429 5.07738 5.09856 5.10730 5.11680 5.12138 5.12715 5.13528 5.14435 5.15791 5.17282 5.18942 5.23420 5.23906 5.24362 5.24954 5.25870 5.26646 5.29653 5.31870 5.32592 5.33267 5.33949 5.36502 5.37362 5.40474 5.42140 5.44002 5.44813 5.47014 5.48277 5.48475 5.49377 5.50073 5.52719 5.54439 5.57164 5.57402 5.60597 5.66819 5.67378 5.67720 5.69662 5.70466 5.71289 5.72748 5.74070 5.76369 5.81501 5.82219 5.83598 5.85205 5.85975 5.86673 5.87071 5.88963 5.90516 5.91657 5.92483 5.95562 5.96361 5.98000 5.98785 6.01086 6.03863 6.06671 6.08131 6.14564 6.25126 6.28957 6.30855 6.34406 6.37931 6.44422 6.46702 6.49357 6.51112 6.53170 6.54704 6.55130 6.58785 6.59395 6.60197 6.62743 6.63124 6.63827 6.64585 6.65339 6.65908 6.67445 6.68741 6.70956 6.71668 6.74941 6.75106 6.77416 6.79170 6.79511 6.83429 6.88327 6.90121 6.91059 6.94506 6.95941 6.98726 7.00335 7.08525 7.08796 7.13354 7.16539 7.18834 7.20550 7.24666 7.25741 7.27426 7.28500 7.29931 7.30625 7.32380 7.33983 7.34577 7.35778 7.35986 7.36440 7.36730 7.37670 7.38193 7.39214 7.40655 7.42975 7.43391 7.43977 7.45447 7.49237 7.50389 7.53447 7.54806 7.56496 7.59612 7.60496 7.62184 7.63597 7.65068 7.66487 7.67469 7.69857 7.70142 7.74003 7.76105 7.79940 7.84885 7.88400 7.91275 7.91701 7.92458 7.92976 7.93657 7.94602 7.95484 7.97564 7.99070 8.01566 8.03808 8.05650 8.06714 8.07709 8.12940 8.16383 8.18442 8.19957 8.26247 8.29208 8.31805 8.32742 8.40295 8.41911 8.44924 8.48893 8.52591 8.80241 8.85537 8.91305 9.23043 9.37821 10.38386 10.43657 10.46524 10.48278 10.53708 10.59549 10.60721 10.62550 10.68855 10.70938 10.72104 10.75389 10.97874 11.04594 11.18350 11.23834 11.25216 11.34884 11.35686 11.79970 14.35751 14.36570 14.39071 14.39803 14.40495 14.41214 14.41563 14.43490 14.43616 14.47773 14.48782 14.49323 14.50337 14.50908 14.53456 14.54922 14.65489 14.65858 14.79553 14.80101 15.01406 15.02887 15.06275 15.08863 15.11889 17.88097 17.98034 18.18843 19.31076 19.31227 19.32479 19.33186 19.35132 19.37640 19.38224 19.39929 19.41938 19.42888 19.44122 19.52042 19.65035 19.76206 19.78919 24.10486 24.27837 24.29744 24.30343 24.40145 24.93359 24.96443 25.03503 25.07325 25.19914 25.20889 25.36406 25.40463 25.78349 36.02132 36.30904 36.31266 36.45001 50.08765 50.17417 50.27812 50.29111 50.44290 66.97249 66.98818 67.04915 190.31536 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 0.716601 -0.576630 -0.362945 -0.340816 -0.609977 -0.460368 -0.813235 -0.651261 -0.588685 0.712126 -0.995040 -0.787922 -1.061101 -0.205591 0.530411 0.415270 -0.205227 0.616547 -0.310932 0.446203 -0.361540 -0.216874 0.287960 1.439754 1.227303 -0.174749 -0.097083 0.221066 0.193368 0.189621 0.215664 0.174528 0.175248 0.167660 0.208029 0.183653 0.168118 0.184869 0.180207 0.165772 -0.00000 3.0680 -3.9731 8.4725 9.8479 -137.1693 -135.6944 -176.0247 -8.4878 -7.3301 -5.8689 12.4602 13.9351 -26.3953 -8.4878 -7.3301 -5.8689 -2.9959 25.3150 110.1974 44.9766 14.2965 -7.0881 18.1010 -7.2579 17.3443 12.8057 -5136.2724 -2857.2153 -1911.5826 -366.4473 116.9866 126.2132 -63.1553 -34.8985 -99.4215 -1128.2965 -1346.5296 -780.2913 -5.6695 -100.5907 38.5225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-06-15T00:00:00.000 0 Single Point triafamone CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.7246651 RMSD=5.697e-09 Dipole=1.5629577,-0.2954852,3.5328832 Quadrupole=12.9519051,2.4481394,-15.4000445,-6.1712397,-2.0770019,-11.3948702 PG=C01 [X(C14H13F3N4O5S1)] 0 0.264199326 1.816530748 -0.7859656088 0 3.114929473 1.0583387765 1.5107621365 0 1.370218733 3.6926228739 0.6970292002 0 2.7103275601 2.795018729 -0.7945648991 0 -1.0567659627 2.3540800472 -0.467459244 0 0.5585356475 1.2552410735 -2.1033771455 0 0.2133955706 -2.2275582814 -2.4676113542 0 -2.3349969503 -1.9679866158 2.5479906009 0 -4.0540943462 0.043862224 -1.1389899412 0 0.6355214996 0.6677770791 0.360761668 0 -1.9978417246 -0.8344763734 -1.2696669427 0 -1.0297009138 -1.8476686988 0.650508955 0 -3.2264625343 -0.9479461719 0.766541875 0 1.7212179952 -0.2294970006 0.1124175397 0 1.572909418 -1.3432188001 -0.733480977 0 2.9626284059 -0.0193912037 0.7071257073 0 0.1859420121 0.8942177358 1.7592161115 0 1.4583746569 3.2540519108 -0.578486591 0 2.6665103685 -2.1789843257 -0.9807860778 0 0.274653066 -1.6816965977 -1.3809394475 0 4.042776374 -0.8584019871 0.4989283945 0 3.8882156258 -1.9448840312 -0.3589946468 0 -1.009687559 -1.4176962591 -0.6131776009 0 -2.1738813774 -1.5901318387 1.2870418648 0 -3.0819905459 -0.5986684283 -0.5054066527 0 -1.2557288403 -2.6779705007 3.2090029853 0 -5.2645057942 0.3733317637 -0.4123487247 0 0.3154885395 -0.0487668799 2.2849512236 0 -0.8716107946 1.1491933901 1.7540970352 0 0.7644815255 1.67297239 2.2536216712 0 1.1984368319 4.0435058991 -1.2860619472 0 2.5388231922 -3.027560237 -1.6404940481 0 4.9831885954 -0.6448876848 0.9915729973 0 4.7246513371 -2.6086901917 -0.5383115227 0 -0.3589747007 -2.0601656182 3.2426455089 0 -1.0528128215 -3.617358658 2.6949479518 0 -1.6255590863 -2.8668182994 4.2139074796 0 -5.0334607463 1.0273413782 0.4284369889 0 -5.7572031233 -0.5349734993 -0.0653898064 0 -5.8887567292 0.8915437028 -1.136281262