Gaussian 16 GINC-FUENTE APULGAR Optimization Triflumezopyrim CONF3 water EM64L-G16RevC.01 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2959,-.2249,-2.494;5.5247,1.4692,-1.9991;5.8507,-.4132,-1.0197;-.6355,1.9811,.888;1.3018,-2.286,.6896;-1.9044,.1093,1.0731;-.972,-2.0108,.7703;-6,1.5636,-.9963;-4.0616,1.4319,-2.3431;-2.0649,-1.2257,.9396;.4762,-.0827,.7921;-3.0801,.9509,1.2641;-.6582,.7534,.9099;.3909,-1.4695,.7498;1.8115,.5404,.7173;-3.3277,-1.8375,.9736;-1.09,-3.3592,.6228;-3.8812,1.158,.0122;2.6758,.2309,-.332;-3.441,-3.1931,.8305;2.2459,1.4336,1.6948;-2.2974,-3.976,.6441;3.9418,.7935,-.3927;3.5089,2.0029,1.6265;4.3666,1.6843,.5874;-5.2542,1.3388,.0768;-3.3286,1.2114,-1.2579;4.8936,.4084,-1.4791;-5.3602,1.6015,-2.1551;-2.7294,1.9086,1.6401;-3.7017,.5317,2.0551;-4.2176,-1.2458,1.1084;-.1641,-3.893,.4886;2.3403,-.4472,-1.1046;-4.4201,-3.6502,.8576;1.6002,1.6754,2.5288;-2.3529,-5.0464,.519;3.8306,2.6922,2.3955;5.3532,2.1282,.5526;-5.768,1.2941,1.0315;-2.2669,1.0659,-1.4221;-5.9606,1.7861,-3.0372; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5529908/Gau-1994715.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5529908/" chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF3/op #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 Triflumezopyrim CONF3 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 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 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 -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 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3373 1.3393 1.3425 1.2281 1.2248 1.3512 1.4584 1.4123 1.3563 1.4666 1.3615 1.326 1.3242 1.328 1.3231 1.4036 1.4141 1.3901 1.4755 1.5006 1.087 1.0899 1.3941 1.3936 1.3679 1.0771 1.3561 1.0771 1.3864 1.3861 1.3868 1.0814 1.3984 1.0809 1.387 1.0821 1.0791 1.3908 1.4948 1.3845 1.0817 1.0824 1.085 1.0841 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.1647 122.957 117.5978 122.4765 121.1314 116.3889 116.1857 116.5436 119.2444 122.3517 118.4036 122.9028 118.7197 118.3768 113.6251 107.0762 109.4441 109.8295 110.7369 105.7713 118.3134 125.0841 116.6012 116.4757 128.3872 115.1353 120.3594 121.1461 118.4895 120.2629 120.4613 119.2754 121.73 115.4619 122.8081 120.5175 123.8406 115.6286 120.586 118.9892 120.4218 120.0715 119.4376 120.4901 120.8208 119.8566 119.3136 118.396 119.6827 121.9212 120.5146 120.5708 118.8632 120.4364 119.8321 119.7281 119.1491 121.2156 119.635 122.7781 116.9173 120.3037 122.3522 116.0409 121.6049 106.9187 106.7676 112.8944 106.3579 112.2195 111.2791 126.5072 116.7336 116.7588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -179.5872 0.205 6.6472 -173.5605 -75.1669 163.387 49.1839 98.9315 -22.5146 -136.7177 171.2368 -9.1508 -2.6205 176.9919 1.1226 -178.6778 -179.5456 0.6539 174.7595 -5.6892 -4.602 174.9493 -0.2997 179.6502 179.071 -0.9791 0.3215 -179.3219 0.3378 -179.9013 0.0476 179.5398 -0.5195 179.7196 179.8317 0.0777 -0.3744 179.8717 -176.3953 4.0217 3.9254 -175.6576 -177.6511 2.8613 2.0292 -177.4584 -126.3328 54.4972 53.9732 -125.1968 148.9566 -32.4308 -91.1465 87.4661 25.3069 -156.0805 -178.7207 1.9159 0.4711 -178.8923 179.2094 0.3098 0.0243 -178.8754 -0.2548 -179.9324 179.5021 -0.1756 -0.3413 179.6991 179.7125 -0.2471 178.0048 -2.3635 -0.7171 178.9146 -178.1534 2.3823 0.521 -178.9433 -0.4981 176.8649 178.8561 -3.7809 0.6092 -179.4322 -179.7166 0.242 -0.5006 -179.8353 178.405 -0.9298 0.0201 179.8456 -177.3874 2.4382 15.3758 136.2894 -104.6602 -167.2183 -46.3046 72.7458 0.475 -179.3534 179.8104 -0.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2673.5550864166 42 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= 716 RedAO= T EigKep= 1.29D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.05D-07 NBFU= 712 Berny optimization. local minimum Step number 23 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00147 0.00552 0.00894 0.01262 0.01341 0.01532 0.01627 0.01705 0.01785 0.01842 0.01885 0.01957 0.02102 0.02196 0.02217 0.02234 0.02252 0.02253 0.02276 0.02281 0.02306 0.02317 0.02345 0.02382 0.02417 0.02430 0.02484 0.02516 0.02580 0.02682 0.02804 0.04312 0.04672 0.05470 0.05736 0.06440 0.10205 0.10530 0.10934 0.13682 0.15632 0.15972 0.15993 0.16000 0.16001 0.16005 0.16012 0.16040 0.16079 0.16128 0.16199 0.21963 0.21998 0.22417 0.22706 0.22948 0.23175 0.23331 0.23373 0.23705 0.23893 0.24558 0.24687 0.24736 0.24920 0.24940 0.24989 0.25048 0.25330 0.25786 0.26200 0.26824 0.28957 0.32147 0.32673 0.34329 0.34947 0.35161 0.35372 0.35425 0.35607 0.35656 0.35709 0.35788 0.35805 0.35887 0.35910 0.36113 0.36265 0.36732 0.37552 0.38744 0.42328 0.42888 0.43464 0.43752 0.44512 0.45047 0.46183 0.46724 0.46960 0.47368 0.47801 0.48020 0.48413 0.49565 0.51814 0.52546 0.53472 0.54588 0.55016 0.55987 0.56382 0.58030 0.60142 0.61081 0.66342 0.92913 0.94139 -1.67384998e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A69 A70 A71 A72 A73 A74 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56098 2.56345 2.58172 2.34577 2.33835 2.57450 2.78509 2.69317 2.58865 2.80211 2.59145 2.52945 2.52478 2.53218 2.52318 2.66294 2.68733 2.63942 2.80439 2.85174 2.05526 2.05837 2.64439 2.64882 2.59788 2.03691 2.57597 2.03729 2.63075 2.62975 2.63308 2.04466 2.65343 2.04628 2.63247 2.04671 2.04261 2.63775 2.83199 2.63069 2.04763 2.04623 2.05158 2.04967 2.04839 2.08396 2.14641 2.04689 2.13873 2.10905 2.03540 2.02600 2.02899 2.07578 2.13949 2.06792 2.14046 2.07361 2.06906 1.97977 1.85409 1.90732 1.91409 1.93543 1.86821 2.06006 2.17910 2.04403 2.03244 2.23632 2.01442 2.10240 2.11197 2.06880 2.09983 2.09200 2.09133 2.12380 1.99931 2.16007 2.10751 2.15034 2.02527 2.09838 2.09042 2.09435 2.09572 2.08515 2.10231 2.11098 2.08324 2.08896 2.06996 2.08682 2.12640 2.11258 2.08481 2.08486 2.10080 2.09204 2.09033 2.07481 2.10320 2.10517 2.14012 2.04129 2.10176 2.13645 2.03303 2.11366 1.86128 1.84827 1.97264 1.84686 1.96780 1.95749 2.20944 2.03672 2.03701 3.13037 -0.01086 0.10889 -3.03235 -1.31005 2.86919 0.85922 1.71822 -0.38573 -2.39570 3.01403 -0.12610 -0.00984 3.13321 -0.02041 3.12084 3.12658 -0.01536 3.10024 -0.04391 -0.04653 3.09250 0.00886 -3.13546 -3.12764 0.01122 0.00574 -3.13019 0.00610 -3.14105 -0.00120 3.13095 -0.00832 3.13883 -3.12997 0.01893 0.01198 -3.12230 -3.08484 0.05519 0.04565 -3.09751 -3.12078 0.02373 0.03189 -3.10679 -2.22260 0.92496 0.90835 -2.22728 2.63611 -0.51801 -1.57740 1.55166 0.48217 -2.67196 -3.13799 0.01155 -0.00222 -3.13585 3.13639 -0.00138 0.00064 -3.13713 -0.00202 -3.14063 3.13226 -0.00634 0.00145 3.13866 -3.13716 0.00005 3.11605 -0.03140 -0.01387 3.12186 -3.11814 0.03332 0.01146 -3.12026 0.00490 3.09983 3.13852 -0.04974 -0.00473 3.14135 3.13385 -0.00326 -0.00170 -3.13920 3.13606 -0.00145 -0.00587 3.13818 -3.10079 0.04326 0.49259 2.60513 -1.59536 -2.69492 -0.58239 1.50031 0.00424 -3.13981 -3.14143 -0.00230 0.00001 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0.00001 0.00000 0.00006 0.00005 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00006 0.00003 0.00004 0.00001 0.00004 -0.00007 -0.00003 -0.00001 -0.00000 0.00007 0.00007 0.00006 0.00005 -0.00001 -0.00003 0.00013 0.00012 0.00013 0.00013 0.00013 0.00013 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00004 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 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0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00009 -0.00007 -0.00002 0.00001 0.00007 0.00010 0.00017 0.00014 0.00008 0.00005 0.00021 0.00022 0.00021 0.00022 0.00021 0.00022 -0.00005 -0.00005 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00052 0.00049 0.00055 0.00055 0.00052 0.00058 -0.00001 -0.00002 0.00000 -0.00002 2.56101 2.56343 2.58171 2.34577 2.33835 2.57450 2.78509 2.69316 2.58865 2.80210 2.59145 2.52945 2.52479 2.53219 2.52317 2.66294 2.68733 2.63942 2.80440 2.85175 2.05526 2.05838 2.64438 2.64882 2.59788 2.03692 2.57597 2.03729 2.63076 2.62975 2.63309 2.04467 2.65343 2.04628 2.63246 2.04672 2.04261 2.63774 2.83199 2.63070 2.04763 2.04623 2.05159 2.04967 2.04839 2.08395 2.14640 2.04689 2.13873 2.10905 2.03540 2.02600 2.02899 2.07578 2.13948 2.06792 2.14047 2.07361 2.06906 1.97977 1.85409 1.90732 1.91408 1.93544 1.86821 2.06007 2.17909 2.04402 2.03244 2.23632 2.01441 2.10238 2.11198 2.06880 2.09983 2.09199 2.09134 2.12381 1.99931 2.16006 2.10750 2.15035 2.02527 2.09839 2.09042 2.09435 2.09572 2.08515 2.10231 2.11097 2.08324 2.08897 2.06995 2.08682 2.12640 2.11257 2.08477 2.08491 2.10080 2.09204 2.09033 2.07481 2.10320 2.10517 2.14012 2.04129 2.10176 2.13645 2.03303 2.11367 1.86127 1.84825 1.97260 1.84688 1.96781 1.95752 2.20943 2.03672 2.03702 3.13038 -0.01086 0.10898 -3.03226 -1.31010 2.86915 0.85917 1.71809 -0.38585 -2.39583 3.01397 -0.12618 -0.00982 3.13322 -0.02047 3.12079 3.12656 -0.01537 3.10028 -0.04391 -0.04653 3.09247 0.00887 -3.13546 -3.12760 0.01126 0.00573 -3.13020 0.00610 -3.14106 -0.00121 3.13096 -0.00832 3.13884 -3.12996 0.01895 0.01199 -3.12229 -3.08483 0.05521 0.04556 -3.09758 -3.12081 0.02374 0.03196 -3.10668 -2.22243 0.92510 0.90843 -2.22723 2.63632 -0.51780 -1.57719 1.55188 0.48238 -2.67174 -3.13805 0.01151 -0.00224 -3.13587 3.13643 -0.00135 0.00065 -3.13712 -0.00201 -3.14062 3.13226 -0.00634 0.00146 3.13866 -3.13715 0.00006 3.11606 -0.03139 -0.01387 3.12186 -3.11814 0.03330 0.01147 -3.12027 0.00493 3.09988 3.13854 -0.04970 -0.00474 3.14134 3.13384 -0.00326 -0.00169 -3.13920 3.13607 -0.00144 -0.00587 3.13819 -3.10082 0.04324 0.49311 2.60562 -1.59481 -2.69437 -0.58187 1.50089 0.00423 -3.13983 -3.14143 -0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001546 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.014607e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3552 1.3565 1.3662 1.2413 1.2374 1.3624 1.4738 1.4252 1.3699 1.4828 1.3713 1.3385 1.3361 1.34 1.3352 1.4092 1.4221 1.3967 1.484 1.5091 1.0876 1.0892 1.3994 1.4017 1.3747 1.0779 1.3631 1.0781 1.3921 1.3916 1.3934 1.082 1.4041 1.0828 1.393 1.0831 1.0809 1.3958 1.4986 1.3921 1.0836 1.0828 1.0857 1.0846 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.4019 122.9801 117.2781 122.5403 120.8394 116.6197 116.0815 116.2524 118.9334 122.5836 118.483 122.6394 118.8094 118.5482 113.4322 106.2315 109.2817 109.6691 110.8922 107.0404 118.0328 124.853 117.1142 116.4502 128.1319 115.4178 120.4585 121.007 118.5337 120.3114 119.8626 119.8247 121.685 114.552 123.7628 120.7516 123.2052 116.0396 120.2284 119.7724 119.9976 120.0761 119.4703 120.4534 120.9502 119.3607 119.6888 118.5997 119.5661 121.8337 121.0419 119.451 119.4536 120.3671 119.8652 119.7673 118.8779 120.5043 120.6176 122.62 116.9571 120.4221 122.4097 116.4842 121.1039 106.6434 105.8981 113.0239 105.817 112.7468 112.1557 126.5914 116.6957 116.7122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 179.3571 -0.6223 6.2387 -173.7407 -75.0602 164.3928 49.2298 98.4465 -22.1005 -137.2635 172.6913 -7.2252 -0.5639 179.5195 -1.1694 178.8109 179.1396 -0.8801 177.6308 -2.5161 -2.666 177.1871 0.5078 -179.6484 -179.2008 0.643 0.3286 -179.3465 0.3494 -179.9689 -0.069 179.39 -0.4769 179.8415 -179.3343 1.0847 0.6862 -178.8948 -176.7482 3.162 2.6155 -177.4742 -178.8078 1.3594 1.8269 -178.0059 -127.3454 52.9961 52.0446 -127.6139 151.0379 -29.68 -90.3786 88.9035 27.6261 -153.0919 -179.7938 0.662 -0.127 -179.6711 179.7017 -0.0792 0.0368 -179.7441 -0.1157 -179.9447 179.4655 -0.3635 0.0828 179.8319 -179.7462 0.0028 178.5365 -1.7993 -0.795 178.8692 -178.6565 1.909 0.6568 -178.7777 0.281 177.607 179.8242 -2.8499 -0.2708 179.9861 179.5565 -0.1866 -0.0971 -179.863 179.683 -0.0828 -0.3362 179.8043 -177.6621 2.4784 28.2234 149.2627 -91.4073 -154.4077 -33.3684 85.9616 0.243 -179.8977 -179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458703401 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 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2959,-.2249,-2.494;5.5247,1.4692,-1.9991;5.8508,-.4132,-1.0197;-.6355,1.9811,.888;1.3018,-2.286,.6896;-1.9044,.1093,1.0731;-.972,-2.0108,.7704;-6,1.5636,-.9963;-4.0615,1.4319,-2.3431;-2.0649,-1.2257,.9396;.4762,-.0827,.7921;-3.0801,.9509,1.2641;-.6582,.7535,.9099;.3909,-1.4695,.7498;1.8116,.5404,.7173;-3.3277,-1.8375,.9735;-1.09,-3.3592,.6228;-3.8812,1.158,.0122;2.6758,.2309,-.332;-3.441,-3.1931,.8305;2.2459,1.4336,1.6949;-2.2974,-3.976,.6441;3.9418,.7935,-.3927;3.5089,2.0029,1.6265;4.3666,1.6843,.5874;-5.2542,1.3388,.0768;-3.3286,1.2114,-1.2579;4.8936,.4084,-1.4791;-5.3602,1.6015,-2.1551;-2.7294,1.9086,1.6401;-3.7017,.5317,2.0551;-4.2176,-1.2458,1.1084;-.1641,-3.893,.4886;2.3403,-.4472,-1.1046;-4.4201,-3.6502,.8576;1.6002,1.6754,2.5288;-2.3529,-5.0464,.519;3.8307,2.6922,2.3955;5.3532,2.1282,.5526;-5.768,1.2941,1.0315;-2.2669,1.0659,-1.4221;-5.9606,1.7861,-3.0372; 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7.087061 7.243752 7.383331 6.231722 6.969929 8.034228 6.468753 5.915556 4.898361 0.000000 2.464660 3.921835 3.328004 4.394689 2.731658 4.851550 4.149998 8.583281 6.724665 4.964915 2.710334 6.128815 3.854869 2.879390 2.152332 6.239695 4.865278 6.540992 1.081989 6.733122 3.391704 6.133722 2.149340 3.868722 3.404982 7.915930 5.874616 2.696940 8.001924 6.262379 6.946943 7.001621 4.582252 0.000000 10.053286 11.689908 10.786306 6.832320 5.930187 4.553967 3.839171 5.861240 6.035807 3.394093 6.100576 4.849648 5.827588 5.319802 7.561366 2.127721 3.365495 4.965773 8.218496 1.082846 8.490108 2.164577 9.605067 9.839689 10.351849 5.223149 5.418891 10.458887 6.190832 5.903764 4.444215 2.443574 4.300833 7.779209 0.000000 6.024531 6.024984 5.970390 2.736398 4.435576 4.126549 4.862473 8.387396 7.441062 4.977114 2.717086 4.932965 2.911673 3.843868 2.150931 6.301286 6.063224 6.061201 3.389606 7.269193 1.083074 7.170848 3.853593 2.146663 3.394423 7.303757 6.205323 5.351428 8.375797 4.439821 5.502030 6.710990 6.215497 4.288281 8.273014 0.000000 8.940572 10.666928 9.387649 7.293023 4.619820 5.231323 3.359673 7.801032 7.297320 3.870151 5.758827 6.130266 6.089265 4.545779 7.019697 3.396500 2.116740 6.465821 7.390119 2.177388 8.091305 1.080905 8.701564 9.304424 9.586815 7.127899 6.581190 9.343175 7.829483 7.090604 5.978425 4.291765 2.496033 6.821191 2.523136 8.105269 0.000000 5.713400 4.831393 5.213514 4.746989 5.902256 6.464904 6.968138 10.453453 9.248757 7.282382 4.659659 7.255996 5.120200 5.690080 3.410016 8.655403 8.062350 8.224645 3.870315 9.557645 2.148940 9.294064 3.385209 1.083558 2.147056 9.481189 8.147391 4.644669 10.282707 6.671952 7.910009 9.109842 7.984084 4.952273 10.596715 2.469045 10.153949 0.000000 3.964046 2.519358 3.257946 6.011189 6.035359 7.592983 7.615563 11.435440 9.790396 8.205883 5.384497 8.583760 6.200673 6.170849 3.900496 9.613406 8.531293 9.295829 3.408805 10.350987 3.400588 9.859776 2.157608 2.155436 1.082820 10.637952 8.865255 2.708470 10.991387 8.179831 9.380451 10.211278 8.225618 4.297748 11.427285 4.291557 10.605935 2.481570 0.000000 10.719750 11.826145 11.843666 5.184485 8.022373 4.086463 5.919850 2.070706 3.808764 4.557946 6.449602 2.737577 5.171666 6.829985 7.663227 4.080165 6.723104 2.155758 8.648147 5.188545 8.080669 6.448773 9.841334 9.350943 10.172274 1.085652 3.361112 10.983458 3.247438 3.163785 2.469822 3.090919 7.760765 8.612898 5.271208 7.564055 7.354708 9.821367 11.176866 0.000000 6.621324 7.937009 8.061025 3.017952 5.220172 2.653743 3.913714 3.811261 2.065973 3.229262 3.640249 2.798582 2.826464 4.165097 4.575970 3.856594 4.950329 2.161591 5.063593 4.908781 5.453180 5.395287 6.234278 6.557852 6.909609 3.364377 1.084639 7.105577 3.245008 3.211422 3.778376 3.894589 5.642275 4.808636 5.622645 5.514115 6.367171 7.342647 7.890703 4.290331 0.000000 10.225888 11.606802 11.942484 6.652399 9.076821 6.033826 7.344009 2.064281 2.063712 6.348037 7.704042 5.269075 6.704583 8.052012 8.682977 6.049904 8.001789 3.760480 9.115424 6.839369 9.449430 7.803308 10.207399 10.508919 10.869395 3.244545 3.246853 10.919695 1.083960 5.714050 5.741201 5.464354 8.864878 8.758398 6.925990 9.367449 8.562017 11.189771 11.781053 4.124695 4.120264 0.000000 C20H13F3N4O2 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 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4483,-.504,-2.3374;-5.965,-1.4788,-1.1211;-5.786,.6856,-1.1074;.4695,-1.5694,1.5536;-1.2115,2.5201,-.1031;1.8833,.1463,1.013;1.0669,2.1353,.056;5.6724,-2.3436,-.7074;3.6311,-2.3646,-1.9432;2.1275,1.354,.4317;-.5166,.4262,.7624;3.0167,-.7089,1.4082;.575,-.4056,1.1348;-.3416,1.7073,.2341;-1.8981,-.09,.9279;3.4317,1.8346,.1995;1.2677,3.3652,-.5164;3.6912,-1.3883,.2417;-2.7965,-.0688,-.1448;3.6244,3.067,-.3784;-2.3353,-.6017,2.1574;2.5199,3.8536,-.7431;-4.0938,-.5508,.017;-3.6343,-1.0803,2.313;-4.5258,-1.0565,1.2442;5.0433,-1.7155,.2933;3.0222,-1.7379,-.9274;-5.0579,-.4702,-1.1274;4.9271,-2.6388,-1.7763;2.6108,-1.4584,2.0837;3.7312,-.1177,1.9796;4.2824,1.2304,.47;.3632,3.8958,-.7668;-2.4785,.3169,-1.1044;4.6325,3.4225,-.5514;-1.6523,-.6207,2.9978;2.6385,4.8265,-1.199;-3.9544,-1.47,3.2721;-5.5369,-1.426,1.3611;5.6382,-1.4591,1.1645;1.9718,-1.5042,-1.0631;5.4265,-3.1481,-2.5925; 0.2773946 0.0881157 0.0790373 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.31D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.25D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 5.00412755e+00 2.89578949e+00 1.36966272e+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 41 42 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 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 -0.005864059 -0.007340256 -0.011747224 0.008576166 0.012913427 -0.006828215 0.013532031 -0.011185733 0.004517645 0.000601849 0.019807361 -0.000171777 0.015853363 -0.011895235 -0.001270566 -0.001119965 0.001635787 0.001460810 0.003636006 -0.002170105 -0.000497487 -0.012395203 0.001639828 0.000772366 0.005188524 0.000445390 -0.011511333 -0.007341153 -0.001201231 0.001092101 0.002916085 0.001301537 0.000096385 -0.004859739 0.003789735 0.005205515 0.002530895 -0.011206411 0.000109316 -0.006945695 0.009230859 0.000059154 -0.000084268 0.000031740 -0.000002164 -0.005265957 0.002003890 0.000898946 0.003130267 -0.007966839 -0.001106741 0.000061152 0.001499656 0.001481254 -0.002058129 -0.003654609 -0.004609065 -0.004183438 -0.003350674 -0.000231560 -0.002356780 0.001206406 0.004876487 -0.002448730 -0.004526739 -0.000341204 -0.001186004 0.000580979 0.000606564 0.001121048 0.002953553 0.003566646 0.005323957 0.002985828 0.000477309 -0.000079465 -0.001183454 0.010432603 0.009825894 -0.002102063 0.003583167 -0.012078072 0.004026264 0.009608448 -0.006702398 0.002082564 -0.009599190 0.001360944 0.000684850 -0.000978568 -0.000201094 -0.000690171 -0.000407253 0.000315888 0.000641208 -0.000141528 0.001238380 0.001279554 0.000210581 0.001099895 -0.000825167 -0.000516551 -0.001300744 -0.000654220 0.000028059 -0.001521940 0.000197725 0.000057209 -0.000079652 -0.001278967 -0.000131967 0.000457593 0.000928143 0.001023244 0.001050430 -0.000473541 -0.001533502 -0.000034811 -0.000078772 0.000969573 0.000937417 -0.000262699 0.001495150 -0.000650485 0.000180602 -0.001002639 0.019807361 0.005127847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42854812540 -1439.42855492592 -0.000006800526 -1439.42855490290 0.000000023024 -1439.42855501130 -0.000000108398 -1439.42855501889 -0.000000007593 -1439.42855502064 -0.000000001750 -1439.42855502052 0.000000000122 -1439.42855502046 0.000000000056 -1439.42855502033 0.000000000132 -1439.42855502041 -0.000000000082 -1439.42855502 10 1.433912220772e+03 -8.686021392922e+03 3.153638590939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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) PT102423S Fri Nov 3 14:29:05 2023 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 41 42 F F F O O N N N N C C C C C C 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 -0.153901 -0.111395 -0.088093 -0.426453 -0.444050 0.368361 0.121786 -0.172710 -0.172425 -0.185368 0.961959 -1.069947 -0.830179 -0.675769 1.551701 0.085940 0.382781 1.052072 -0.779163 -0.322652 -0.341500 -0.375119 -0.833547 -0.419770 -0.152842 -0.375034 -0.182447 1.021008 0.029417 0.254413 0.240002 0.211492 0.215547 0.170867 0.195700 0.166285 0.190124 0.169404 0.176409 0.176374 0.195608 0.175112 -0.00000 -24.72120 -24.72056 -24.71630 -19.10812 -19.10449 -14.42476 -14.39411 -14.33145 -14.33135 -10.43601 -10.30709 -10.29691 -10.29536 -10.24590 -10.24478 -10.23020 -10.23016 -10.22840 -10.21624 -10.20821 -10.20757 -10.20593 -10.20082 -10.20001 -10.19054 -10.19013 -10.18615 -10.18464 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0.11883 0.12311 0.12538 0.12924 0.13282 0.13493 0.13718 0.14008 0.14185 0.14396 0.14691 0.14805 0.15226 0.15489 0.15956 0.16192 0.16388 0.16560 0.16839 0.17071 0.17402 0.17483 0.17753 0.18090 0.18455 0.18773 0.18949 0.19189 0.19306 0.19555 0.19964 0.20087 0.20306 0.20544 0.20729 0.20934 0.21160 0.21470 0.21608 0.21930 0.22211 0.22486 0.22632 0.22889 0.23161 0.23302 0.23459 0.23774 0.24027 0.24256 0.24350 0.24519 0.25038 0.25310 0.25659 0.25733 0.25879 0.26050 0.26261 0.26445 0.26679 0.26859 0.26991 0.27498 0.27872 0.27946 0.28149 0.28309 0.28641 0.29084 0.29373 0.29502 0.30006 0.30078 0.30673 0.30997 0.31191 0.31359 0.31660 0.32093 0.32629 0.33034 0.33398 0.33753 0.33969 0.34040 0.34385 0.34669 0.34883 0.34989 0.35495 0.35690 0.36141 0.36458 0.36577 0.37009 0.37321 0.37636 0.37984 0.38545 0.39241 0.39512 0.39689 0.39852 0.40552 0.40908 0.41446 0.41900 0.42147 0.42840 0.43593 0.44201 0.44474 0.45454 0.46437 0.47134 0.47680 0.47883 0.48386 0.48973 0.49477 0.50718 0.51337 0.52077 0.52180 0.52769 0.53593 0.53879 0.54183 0.54907 0.55256 0.56525 0.56934 0.57425 0.57795 0.58086 0.59043 0.59814 0.60048 0.60329 0.60596 0.60982 0.61782 0.62575 0.63085 0.63492 0.63668 0.64285 0.64836 0.65149 0.65345 0.65807 0.66481 0.66737 0.67188 0.67426 0.67609 0.69110 0.69576 0.69853 0.70116 0.70623 0.70978 0.71183 0.72088 0.72260 0.72803 0.73209 0.73708 0.74282 0.74569 0.75133 0.75726 0.75925 0.76406 0.76693 0.77149 0.77682 0.78441 0.78613 0.79097 0.79849 0.80701 0.80939 0.82126 0.82408 0.83302 0.83843 0.84781 0.85227 0.85685 0.86245 0.87055 0.88149 0.88513 0.88902 0.89627 0.89804 0.90612 0.90762 0.92080 0.92749 0.93399 0.93725 0.94636 0.94848 0.95179 0.95556 0.96389 0.96646 0.96804 0.97780 0.99124 0.99484 1.00119 1.01082 1.02473 1.02620 1.03963 1.04314 1.04585 1.05038 1.06118 1.06985 1.07114 1.07590 1.08425 1.08646 1.08911 1.09535 1.10038 1.10785 1.10983 1.12809 1.13035 1.14281 1.15291 1.15708 1.16157 1.17279 1.17809 1.18778 1.21214 1.21316 1.23040 1.23540 1.25289 1.25810 1.27765 1.27878 1.28695 1.30595 1.31931 1.32573 1.33402 1.34808 1.36142 1.36340 1.38138 1.38250 1.39384 1.40437 1.40918 1.41088 1.42204 1.42779 1.44075 1.44847 1.45557 1.46952 1.47242 1.47767 1.48552 1.49103 1.49515 1.49966 1.50960 1.51606 1.52138 1.52525 1.53173 1.53350 1.54292 1.54966 1.56044 1.56192 1.56829 1.57800 1.57907 1.58517 1.58708 1.59476 1.60554 1.61356 1.61956 1.62664 1.64192 1.64640 1.65385 1.65859 1.67109 1.69466 1.70114 1.70554 1.71433 1.71513 1.72433 1.73281 1.73811 1.74890 1.75924 1.76851 1.77244 1.77915 1.78669 1.79230 1.79705 1.79975 1.80773 1.81633 1.82201 1.83480 1.84209 1.84715 1.85607 1.87088 1.87517 1.88269 1.89281 1.91550 1.92192 1.92562 1.92982 1.93776 1.94012 1.95110 1.95772 1.96156 1.98141 1.98425 1.99613 1.99850 2.00707 2.00965 2.02001 2.02261 2.03261 2.05521 2.06124 2.06581 2.07761 2.08486 2.09175 2.11115 2.11566 2.12222 2.13063 2.15899 2.16702 2.17343 2.18574 2.18834 2.19623 2.20964 2.22266 2.24182 2.24940 2.26651 2.28777 2.29784 2.31681 2.32275 2.33643 2.36307 2.36615 2.37199 2.40508 2.40768 2.41489 2.42083 2.43282 2.44436 2.45347 2.45726 2.47633 2.49542 2.50476 2.52359 2.53068 2.55137 2.57398 2.60059 2.61885 2.62912 2.64137 2.65264 2.67067 2.68105 2.68948 2.69966 2.70484 2.71275 2.72132 2.73045 2.73966 2.74858 2.75426 2.76230 2.76573 2.76998 2.77799 2.78217 2.79201 2.80093 2.81302 2.81456 2.81813 2.82431 2.83088 2.83583 2.84064 2.84301 2.85817 2.86706 2.87534 2.87961 2.88599 2.89105 2.89912 2.90110 2.91049 2.92393 2.93024 2.93149 2.93949 2.94142 2.94994 2.95575 2.96199 2.97488 2.98803 2.99672 3.00307 3.01150 3.03574 3.04336 3.05205 3.07398 3.10616 3.12209 3.19946 3.21597 3.23811 3.25820 3.28638 3.29514 3.32462 3.34083 3.34939 3.35726 3.38139 3.38617 3.41372 3.42650 3.44437 3.48514 3.49829 3.50293 3.52268 3.55803 3.57481 3.57901 3.60071 3.60855 3.62443 3.63822 3.66795 3.67462 3.69539 3.71265 3.73215 3.74430 3.75248 3.75927 3.76674 3.77649 3.77744 3.78284 3.79533 3.82336 3.86766 3.88068 3.90935 3.91281 3.91850 3.93050 3.94075 3.95513 3.97685 3.99779 4.02355 4.03104 4.04694 4.10018 4.11840 4.15724 4.15768 4.16857 4.17655 4.19536 4.27403 4.28471 4.37857 4.40689 4.43034 4.49201 4.70182 4.84814 4.89748 4.90173 4.91728 4.92359 4.95911 5.08243 5.11811 5.14041 5.26316 5.26909 5.30284 5.35208 5.79265 5.81749 6.32059 6.34708 6.36263 6.38202 6.39465 6.41040 6.46477 6.71664 6.72732 23.50292 23.63087 23.69413 23.75943 23.79867 23.87667 23.91544 23.93824 23.94347 23.94616 23.95614 23.96777 23.99460 24.03844 24.07965 24.09309 24.10428 24.11393 24.16747 24.18163 35.55156 35.60840 35.62028 35.64202 50.04843 50.06682 66.75187 66.76268 66.81390 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 41 42 F F F O O N N N N C C C C C C 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 -0.140901 -0.137097 -0.101069 -0.431117 -0.447211 0.351649 0.124553 -0.177444 -0.170694 -0.173276 0.924318 -1.063596 -0.832153 -0.619027 1.586884 0.066173 0.376837 1.066683 -0.675827 -0.318619 -0.422102 -0.374030 -0.550228 -0.391861 -0.441354 -0.365664 -0.211584 0.952161 0.019696 0.255855 0.241860 0.212154 0.216958 0.178166 0.198522 0.169771 0.192469 0.171792 0.178284 0.179554 0.200965 0.179546 -0.00000 5.18200064e+00 2.90073768e+00 1.43946794e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.1713 7.3729 3.6588 15.5316 -165.6590 -162.6941 -163.5571 37.3954 -2.0959 -8.5658 -1.6890 1.2760 0.4130 37.3954 -2.0959 -8.5658 56.5909 109.2056 11.6489 41.2100 91.3714 112.6980 -19.7884 5.9065 -35.7176 -8.7957 -13233.0626 -3019.9890 -1549.8145 792.5596 -7.8895 416.0974 -120.1206 114.4171 -43.7299 -2569.2531 -2194.0025 -819.3419 -158.6763 -32.9233 26.7792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.428555 2.007E-9 4.036E-6 -5.7804087,8.3369863,-2.5565775,26.3960547,-7.6393615,2.7227242 C01 [X(C20H13F3N4O2)] -4.865901 -2.626883 2.600379 -0.000004114 0.000000299 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2051,.053,-2.6425;5.6787,1.4664,-1.8937;5.6814,-.5859,-1.1831;-.6386,1.9776,1.0036;1.3157,-2.3044,.6299;-1.9233,.0881,1.123;-.9795,-2.0431,.7981;-5.9672,1.6331,-1.0625;-3.9814,1.3936,-2.3639;-2.0871,-1.2558,.9709;.4808,-.0952,.8274;-3.1088,.9466,1.2953;-.662,.7367,.983;.394,-1.4868,.7445;1.8195,.5385,.7355;-3.3543,-1.8721,.9837;-1.0979,-3.4022,.6589;-3.8799,1.1686,.0173;2.6767,.2345,-.3281;-3.4646,-3.2348,.8396;2.2573,1.446,1.7099;-2.3125,-4.0206,.6761;3.9343,.8291,-.4074;3.5167,2.0355,1.6257;4.3674,1.7299,.567;-5.2518,1.4033,.0452;-3.2856,1.1686,-1.2411;4.8593,.4505,-1.5241;-5.2888,1.619,-2.2134;-2.7424,1.8989,1.6719;-3.7502,.5235,2.0674;-4.2419,-1.2717,1.1002;-.1621,-3.9229,.5348;2.357,-.4592,-1.0943;-4.4452,-3.694,.8505;1.6064,1.6877,2.5411;-2.3662,-5.094,.5606;3.8381,2.733,2.39;5.3477,2.1845,.4984;-5.7909,1.4007,.9876;-2.225,.975,-1.3599;-5.8585,1.8045,-3.1167; Gaussian 16 GINC-FUENTE APULGAR Optimization Triflumezopyrim CONF3 water EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2051,.053,-2.6425;5.6787,1.4664,-1.8937;5.6814,-.5859,-1.1831;-.6386,1.9776,1.0036;1.3157,-2.3044,.6299;-1.9233,.0881,1.123;-.9795,-2.0431,.7981;-5.9672,1.6331,-1.0625;-3.9814,1.3936,-2.3639;-2.0871,-1.2558,.9709;.4808,-.0952,.8274;-3.1088,.9466,1.2953;-.662,.7367,.983;.394,-1.4868,.7445;1.8195,.5385,.7355;-3.3543,-1.8721,.9837;-1.0978,-3.4022,.6589;-3.8799,1.1686,.0173;2.6767,.2345,-.3281;-3.4646,-3.2348,.8396;2.2573,1.446,1.7099;-2.3125,-4.0206,.6761;3.9343,.8291,-.4074;3.5167,2.0355,1.6257;4.3674,1.7299,.567;-5.2518,1.4033,.0452;-3.2856,1.1686,-1.2411;4.8593,.4505,-1.5241;-5.2888,1.619,-2.2134;-2.7424,1.8989,1.6719;-3.7502,.5235,2.0674;-4.2419,-1.2717,1.1002;-.1621,-3.9229,.5348;2.357,-.4592,-1.0943;-4.4452,-3.694,.8505;1.6064,1.6877,2.5411;-2.3662,-5.094,.5606;3.8381,2.733,2.39;5.3477,2.1845,.4984;-5.7909,1.4007,.9876;-2.225,.975,-1.3599;-5.8585,1.8045,-3.1167; Optimization Triflumezopyrim CONF3 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 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 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 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/G4/Triflumezopyrim/gaussian/water/CONF3/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 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3552 1.3565 1.3662 1.2413 1.2374 1.3624 1.4738 1.4252 1.3699 1.4828 1.3713 1.3385 1.3361 1.34 1.3352 1.4092 1.4221 1.3967 1.484 1.5091 1.0876 1.0892 1.3994 1.4017 1.3747 1.0779 1.3631 1.0781 1.3921 1.3916 1.3934 1.082 1.4041 1.0828 1.393 1.0831 1.0809 1.3958 1.4986 1.3921 1.0836 1.0828 1.0857 1.0846 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.4019 122.9801 117.2781 122.5403 120.8394 116.6197 116.0815 116.2524 118.9334 122.5836 118.483 122.6394 118.8094 118.5482 113.4322 106.2315 109.2817 109.6691 110.8922 107.0404 118.0328 124.853 117.1142 116.4502 128.1319 115.4178 120.4585 121.007 118.5337 120.3114 119.8626 119.8247 121.685 114.552 123.7628 120.7516 123.2052 116.0396 120.2284 119.7724 119.9976 120.0761 119.4703 120.4534 120.9502 119.3607 119.6888 118.5997 119.5661 121.8337 121.0419 119.451 119.4536 120.3671 119.8652 119.7673 118.8779 120.5043 120.6176 122.62 116.9571 120.4221 122.4097 116.4842 121.1039 106.6434 105.8981 113.0239 105.817 112.7468 112.1557 126.5914 116.6957 116.7122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 179.3571 -0.6223 6.2387 -173.7407 -75.0602 164.3928 49.2298 98.4465 -22.1005 -137.2635 172.6913 -7.2252 -0.5639 179.5195 -1.1694 178.8109 179.1396 -0.8801 177.6308 -2.5161 -2.666 177.1871 0.5078 -179.6484 -179.2008 0.643 0.3286 -179.3465 0.3494 -179.9689 -0.069 179.39 -0.4769 179.8415 -179.3343 1.0847 0.6862 -178.8948 -176.7482 3.162 2.6155 -177.4742 -178.8078 1.3594 1.8269 -178.0059 -127.3454 52.9961 52.0446 -127.6139 151.0379 -29.68 -90.3786 88.9035 27.6261 -153.0919 -179.7938 0.662 -0.127 -179.6711 179.7017 -0.0792 0.0368 -179.7441 -0.1157 -179.9447 179.4655 -0.3635 0.0828 179.8319 -179.7462 0.0028 178.5365 -1.7993 -0.795 178.8692 -178.6565 1.909 0.6568 -178.7777 0.281 177.607 179.8242 -2.8499 -0.2708 179.9861 179.5565 -0.1866 -0.0971 -179.863 179.683 -0.0828 -0.3362 179.8043 -177.6621 2.4784 28.2234 149.2627 -91.4073 -154.4077 -33.3684 85.9616 0.243 -179.8977 -179.9909 -0.1316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00129 0.00508 0.00578 0.00758 0.00780 0.00848 0.01183 0.01349 0.01401 0.01480 0.01532 0.01561 0.01713 0.01732 0.01761 0.01889 0.01992 0.02013 0.02216 0.02289 0.02302 0.02427 0.02592 0.02614 0.02812 0.02871 0.02903 0.02993 0.03096 0.03803 0.03980 0.04492 0.04787 0.04889 0.05672 0.06006 0.09050 0.10720 0.10937 0.11112 0.11742 0.11883 0.12017 0.12112 0.12239 0.12255 0.12430 0.12708 0.13209 0.13771 0.13855 0.14124 0.17425 0.18173 0.18719 0.18914 0.18991 0.19165 0.19372 0.19724 0.20157 0.20737 0.20771 0.21415 0.22445 0.22710 0.23223 0.23407 0.23850 0.24062 0.24173 0.24734 0.25975 0.26885 0.27676 0.28877 0.29268 0.30733 0.30773 0.32495 0.32797 0.33667 0.34052 0.34214 0.35255 0.35386 0.35664 0.35812 0.35847 0.36007 0.36118 0.36288 0.36323 0.36688 0.36889 0.37181 0.38167 0.38239 0.39487 0.41738 0.42850 0.43291 0.43913 0.44336 0.44882 0.45370 0.45982 0.46511 0.47019 0.49307 0.49767 0.49791 0.50354 0.51023 0.52571 0.56450 0.57338 0.67523 0.70895 Angle between quadratic step and forces= 83.52 degrees. 1 2 0.00078206 0.00000040 0.00000036 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 R42 R43 R44 R45 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 A69 A70 A71 A72 A73 A74 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56098 2.56345 2.58172 2.34577 2.33835 2.57450 2.78509 2.69317 2.58865 2.80211 2.59145 2.52945 2.52478 2.53218 2.52318 2.66294 2.68733 2.63942 2.80439 2.85174 2.05526 2.05837 2.64439 2.64882 2.59788 2.03691 2.57597 2.03729 2.63075 2.62975 2.63308 2.04466 2.65343 2.04628 2.63247 2.04671 2.04261 2.63775 2.83199 2.63069 2.04763 2.04623 2.05158 2.04967 2.04839 2.08396 2.14641 2.04689 2.13873 2.10905 2.03540 2.02600 2.02899 2.07578 2.13949 2.06792 2.14046 2.07361 2.06906 1.97977 1.85409 1.90732 1.91409 1.93543 1.86821 2.06006 2.17910 2.04403 2.03244 2.23632 2.01442 2.10240 2.11197 2.06880 2.09983 2.09200 2.09133 2.12380 1.99931 2.16007 2.10751 2.15034 2.02527 2.09838 2.09042 2.09435 2.09572 2.08515 2.10231 2.11098 2.08324 2.08896 2.06996 2.08682 2.12640 2.11258 2.08481 2.08486 2.10080 2.09204 2.09033 2.07481 2.10320 2.10517 2.14012 2.04129 2.10176 2.13645 2.03303 2.11366 1.86128 1.84827 1.97264 1.84686 1.96780 1.95749 2.20944 2.03672 2.03701 3.13037 -0.01086 0.10889 -3.03235 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0.00496 3.09996 3.13855 -0.04964 -0.00481 3.14129 3.13376 -0.00332 -0.00168 -3.13921 3.13609 -0.00144 -0.00589 3.13820 -3.10089 0.04321 0.49404 2.60649 -1.59385 -2.69339 -0.58094 1.50190 0.00423 -3.13987 -3.14142 -0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.005037 0.000782 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.181928e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2659.0765689360 42 42 42 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 -0.0459279921 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.174813 0.000000 2.171958 2.171838 0.000000 6.360753 6.968804 7.162140 0.000000 4.961318 6.294739 5.029936 4.721681 0.000000 7.192884 8.294045 7.975265 2.287980 4.056879 0.000000 6.565955 7.993410 7.100497 4.040326 2.316124 2.353359 0.000000 10.414897 11.676800 11.858779 5.725533 8.450381 4.849407 6.469451 0.000000 8.300262 9.671883 9.933977 4.780768 7.120209 4.254275 5.551661 2.386341 0.000000 7.373059 8.713495 8.089464 3.543171 3.576996 1.362369 1.369854 5.247461 4.661433 0.000000 5.092410 6.071384 5.597298 2.362367 2.369886 2.429149 2.434631 6.938040 5.684458 2.821655 0.000000 8.354532 9.362744 9.260666 2.692579 5.530627 1.473807 3.703962 3.768447 3.788332 2.449411 3.766927 0.000000 6.107376 7.000910 6.832320 1.241328 3.644707 1.425164 2.803909 5.756132 4.759404 2.449684 1.422071 2.475577 0.000000 5.326127 6.603817 5.699558 3.624266 1.237402 2.827248 1.482810 7.311904 6.091231 2.502078 1.396722 4.300490 2.472989 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0.2773946 0.0881157 0.0790373 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= 716 RedAO= T EigKep= 1.31D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.25D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42855502062 -1439.42855502067 -0.000000000051 -1439.42855502 2 1.433912220594e+03 -8.686021391543e+03 3.153638589738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 3.97D+02 7.47D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 6.91D+01 1.31D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 6.22D-01 9.26D-02. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 2.98D-03 5.43D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 8.35D-06 1.96D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 1.82D-08 1.01D-05. 64 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 3.97D-11 5.26D-07. 3 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 7.25D-14 3.32D-08. 3 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.31D-16 1.20D-09. 1 vectors produced by pass 9 Test12= 6.22D-14 1.00D-09 XBig12= 4.86D-17 1.09D-09. 1 vectors produced by pass 10 Test12= 6.22D-14 1.00D-09 XBig12= 4.22D-17 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 828 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.92 Bohr**3. 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2.94142 2.94994 2.95575 2.96199 2.97488 2.98803 2.99672 3.00307 3.01150 3.03574 3.04336 3.05205 3.07398 3.10616 3.12209 3.19946 3.21597 3.23811 3.25820 3.28638 3.29514 3.32462 3.34083 3.34939 3.35726 3.38139 3.38617 3.41372 3.42650 3.44437 3.48514 3.49829 3.50293 3.52268 3.55803 3.57481 3.57901 3.60071 3.60855 3.62443 3.63822 3.66795 3.67462 3.69539 3.71265 3.73215 3.74430 3.75248 3.75927 3.76674 3.77649 3.77744 3.78284 3.79533 3.82336 3.86766 3.88068 3.90935 3.91281 3.91850 3.93050 3.94075 3.95513 3.97685 3.99779 4.02355 4.03104 4.04694 4.10018 4.11840 4.15724 4.15768 4.16857 4.17655 4.19536 4.27403 4.28471 4.37857 4.40689 4.43034 4.49201 4.70182 4.84814 4.89748 4.90173 4.91728 4.92359 4.95911 5.08243 5.11811 5.14041 5.26316 5.26909 5.30284 5.35208 5.79265 5.81749 6.32059 6.34708 6.36263 6.38202 6.39465 6.41040 6.46477 6.71664 6.72732 23.50292 23.63087 23.69413 23.75943 23.79867 23.87667 23.91544 23.93824 23.94347 23.94616 23.95614 23.96777 23.99460 24.03844 24.07965 24.09309 24.10428 24.11393 24.16747 24.18163 35.55156 35.60840 35.62028 35.64202 50.04843 50.06682 66.75187 66.76268 66.81390 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 41 42 F F F O O N N N N C C C C C C 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 -0.140901 -0.137097 -0.101069 -0.431117 -0.447211 0.351649 0.124553 -0.177444 -0.170694 -0.173276 0.924318 -1.063596 -0.832153 -0.619027 1.586884 0.066173 0.376837 1.066683 -0.675827 -0.318619 -0.422102 -0.374030 -0.550228 -0.391861 -0.441354 -0.365664 -0.211584 0.952161 0.019696 0.255855 0.241860 0.212154 0.216958 0.178166 0.198522 0.169771 0.192469 0.171792 0.178284 0.179554 0.200965 0.179546 -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 28 29 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.140901 -0.137097 -0.101069 -0.431117 -0.447211 0.351649 0.124553 -0.177444 -0.170694 -0.173276 0.924318 -0.565881 -0.832153 -0.619027 1.586884 0.278327 0.593795 1.066683 -0.497661 -0.120097 -0.252331 -0.181561 -0.550228 -0.220068 -0.263070 -0.186110 -0.010619 0.952161 0.199242 -0.00000 5.18200053e+00 2.90073761e+00 1.43946802e+00 4.78384078e+02 2.88054980e+01 3.96559675e+02 -5.49813380e+00 -5.80457444e+01 3.36829276e+02 -9.3717 -5.7481 0.0006 0.0008 0.0009 7.5748 9.7877 20.1889 25.8627 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3650 19.5191 25.5584 36.1209 40.9193 46.1723 67.2216 87.3110 103.4995 123.3638 133.2715 173.3935 197.3638 207.2184 222.5998 251.3904 275.3230 319.7150 329.0633 335.9671 345.3273 378.4328 394.0560 408.5270 412.9342 422.9330 434.2869 455.7866 463.5381 469.7958 523.7192 539.0093 552.7122 563.4028 572.5872 633.5404 641.1298 650.9638 659.3014 686.1813 690.5950 706.3920 715.5625 720.1793 737.9402 742.8575 766.0816 767.9698 779.9536 814.6307 830.7220 854.1497 865.7471 874.0137 912.9837 931.7238 946.2166 959.3742 986.8427 1007.1895 1010.5853 1014.3903 1014.6383 1020.6275 1031.5263 1040.9576 1065.6298 1067.2644 1077.3820 1087.1800 1090.1930 1104.6046 1125.7311 1130.6929 1164.1071 1193.6313 1198.9956 1209.0797 1213.0108 1233.0195 1259.8797 1277.2458 1296.4317 1302.2162 1317.9766 1341.3412 1347.4543 1352.9291 1374.4477 1390.6394 1409.5356 1423.3095 1452.2961 1458.5040 1463.2724 1477.5646 1478.3771 1515.9449 1524.9684 1568.5029 1607.6340 1612.2532 1623.9440 1627.2350 1641.1091 1658.0512 1680.4929 3098.5069 3140.8242 3172.3034 3182.2227 3182.5583 3196.3438 3196.6462 3204.6155 3205.9518 3205.9782 3225.9749 3253.6501 3260.4518 12.5921 8.5146 8.0643 7.6319 6.5138 6.9174 6.2344 6.6194 6.5131 6.8016 7.0561 5.3091 5.3485 5.7492 8.1606 5.4452 5.5410 4.7900 6.6993 5.3406 8.3145 8.2530 4.1220 4.1429 4.1897 4.6407 3.7823 4.6933 6.6164 5.7973 6.6170 3.4559 6.5356 9.0573 10.2295 7.2087 7.3165 7.8093 8.5313 8.0440 6.6812 4.3204 2.2080 4.5829 2.3235 6.2326 3.9885 5.5426 1.9909 1.8953 4.3648 3.9482 1.4240 3.7628 2.4086 1.6316 1.5018 2.3782 1.3297 1.3729 1.3585 2.0270 3.6804 1.3378 8.6147 3.8282 4.6007 5.4506 4.5080 2.0583 5.0884 2.6298 2.0042 4.2940 1.8027 1.2608 1.1309 2.5372 1.8567 3.9841 2.3564 2.2878 2.9565 2.1011 3.9972 5.3073 2.3416 1.6883 1.6495 3.3042 1.2745 2.4897 2.6091 1.5655 3.4654 1.8034 1.6522 2.7783 3.2233 6.6131 6.5884 5.4712 5.7866 4.2925 5.9680 6.8040 8.1144 1.0629 1.1030 1.0924 1.0918 1.0882 1.0930 1.0922 1.0959 1.0928 1.0919 1.0946 1.0935 1.0953 0.0007 0.0019 0.0031 0.0059 0.0064 0.0087 0.0166 0.0297 0.0411 0.0610 0.0738 0.0940 0.1227 0.1455 0.2382 0.2028 0.2475 0.2885 0.4274 0.3552 0.5842 0.6964 0.3771 0.4074 0.4209 0.4891 0.4203 0.5745 0.8376 0.7539 1.0693 0.5916 1.1763 1.6939 1.9760 1.7047 1.7719 1.9497 2.1849 2.2315 1.8774 1.2702 0.6661 1.4005 0.7455 2.0264 1.3792 1.9260 0.7136 0.7411 1.7747 1.6971 0.6288 1.6936 1.1829 0.8345 0.7922 1.2896 0.7629 0.8206 0.8175 1.2289 2.2324 0.8210 5.4007 2.4441 3.0781 3.6580 3.0830 1.4334 3.5632 1.8905 1.4964 3.2345 1.4393 1.0583 0.9579 2.1853 1.6096 3.5687 2.2037 2.1989 2.9277 2.0993 4.0910 5.6260 2.5049 1.8208 1.8359 3.7649 1.4919 2.9716 3.2423 1.9621 4.3718 2.3197 2.1276 3.7618 4.4164 9.5858 10.0325 8.3792 8.9912 6.6967 9.4701 11.0207 13.5015 6.0124 6.4108 6.4769 6.5139 6.4938 6.5795 6.5758 6.6310 6.6179 6.6123 6.7117 6.8203 6.8602 0.1284 1.4537 1.3331 3.9525 1.2980 4.5394 6.0224 3.7430 1.5463 9.9710 1.3024 2.1881 0.5857 1.0022 3.1318 8.2558 5.4955 8.9126 12.8644 4.6264 6.5230 4.4307 2.9796 0.0530 3.2204 15.5945 39.9225 4.7028 12.0931 9.0031 11.4125 9.7062 53.8034 36.5149 9.0382 8.5988 16.4842 12.9033 20.1214 12.2017 6.8886 8.1259 56.1635 48.2608 56.5103 8.9089 104.0829 52.0568 33.2138 62.6098 18.7678 53.9961 5.4424 13.7329 14.1331 52.9340 25.5495 69.1207 1.2952 0.1198 5.8052 2.6276 9.1014 0.3921 389.9783 62.8661 71.6896 269.2176 62.8305 0.6930 210.7895 113.5028 80.5201 5.9474 51.0433 59.7430 1.9483 113.3712 290.0905 7.7836 10.2628 101.9244 164.5781 227.2910 72.6136 151.8688 105.6197 5.2513 20.4580 364.9630 38.4421 118.4485 150.8302 44.3311 181.4094 2.7447 36.5122 184.2646 51.7699 2046.4900 1029.4382 191.0450 176.1230 26.4059 101.5621 277.7280 294.6418 15.5330 13.5906 18.3856 15.0795 5.7205 16.7892 5.8549 7.0191 0.7781 1.4785 0.9953 5.5576 27.7037 -0.16 0.45 0.02 0.06 -0.05 -0.10 -0.29 -0.02 0.34 0.02 -0.04 -0.08 -0.01 -0.03 -0.06 -0.00 -0.01 -0.05 -0.01 -0.03 -0.07 0.12 0.03 0.16 0.16 -0.07 0.09 -0.01 -0.01 -0.05 -0.00 -0.04 -0.07 0.00 0.02 0.01 0.01 -0.03 -0.07 -0.01 -0.03 -0.07 0.00 -0.05 -0.06 -0.01 -0.00 -0.04 -0.02 -0.03 -0.09 0.06 0.00 0.06 -0.04 0.02 -0.03 -0.02 -0.01 -0.06 0.04 -0.11 -0.07 -0.02 -0.03 -0.08 -0.03 0.02 -0.01 0.04 -0.11 -0.05 0.01 -0.05 -0.02 0.07 0.04 0.12 0.11 -0.05 0.05 -0.10 0.10 0.05 0.17 -0.03 0.14 -0.01 0.03 0.02 -0.03 0.05 0.02 -0.01 0.01 -0.03 -0.02 -0.05 -0.10 -0.07 0.07 -0.02 -0.02 0.00 -0.05 0.07 -0.16 -0.10 -0.03 -0.03 -0.10 0.08 -0.17 -0.06 0.01 -0.05 -0.01 0.03 0.09 0.13 0.11 -0.09 0.00 0.21 -0.04 0.18 -0.11 -0.14 0.03 -0.20 0.14 0.15 0.05 0.12 -0.05 -0.06 -0.07 -0.06 0.01 -0.07 -0.11 -0.03 -0.08 -0.02 0.01 -0.08 -0.05 0.17 0.25 -0.00 0.17 0.01 -0.01 -0.01 -0.07 0.01 -0.02 -0.06 -0.06 -0.04 -0.09 0.00 -0.04 -0.07 -0.05 0.00 -0.07 -0.08 -0.03 -0.02 -0.03 0.00 -0.05 0.10 0.03 -0.08 -0.04 0.05 -0.00 0.00 -0.05 -0.02 -0.01 0.02 -0.05 0.10 -0.02 0.03 -0.01 0.04 -0.07 0.02 -0.07 0.03 0.03 -0.04 0.08 0.03 -0.06 0.08 0.05 0.09 0.16 0.00 0.10 -0.07 0.00 -0.08 0.04 0.04 0.21 0.17 -0.01 -0.08 -0.14 -0.08 -0.09 -0.12 0.09 -0.01 -0.04 0.16 0.04 -0.09 -0.09 -0.06 -0.06 -0.03 0.03 -0.04 0.17 -0.01 0.03 -0.02 0.06 -0.07 0.02 -0.03 0.11 0.05 -0.07 0.12 0.08 0.06 0.23 0.01 0.07 -0.20 0.01 0.27 0.25 -0.01 -0.02 -0.09 0.00 -0.16 0.21 0.07 0.18 0.18 -0.04 0.08 -0.02 -0.10 -0.07 0.02 0.14 0.01 0.04 -0.06 -0.06 0.04 0.01 0.02 -0.13 0.13 0.06 -0.08 0.06 -0.03 0.05 -0.06 0.00 -0.02 -0.00 0.04 0.09 -0.03 0.03 -0.00 -0.06 -0.04 0.01 0.06 0.02 -0.06 -0.01 -0.05 0.06 -0.14 -0.10 0.06 0.03 0.04 0.02 0.02 -0.01 0.01 0.01 -0.09 0.07 -0.12 0.05 -0.17 -0.04 -0.12 0.07 -0.03 0.00 -0.03 -0.00 0.06 -0.20 -0.05 0.04 -0.13 -0.03 0.02 -0.05 0.08 0.06 -0.00 0.01 -0.01 0.06 0.01 0.04 -0.14 0.12 0.07 0.13 0.04 0.03 0.14 -0.08 -0.03 0.05 -0.21 -0.12 0.05 0.09 -0.03 0.09 0.03 -0.10 0.08 -0.18 0.07 -0.23 -0.06 -0.15 0.09 -0.01 0.09 -0.28 -0.08 0.04 -0.15 -0.04 -0.00 -0.04 0.09 0.08 0.05 -0.04 0.05 -0.20 0.16 0.08 0.11 -0.02 0.01 0.12 -0.10 0.10 0.11 0.01 0.02 0.03 0.25 -0.01 -0.08 -0.00 0.01 0.01 0.11 -0.01 -0.07 -0.02 -0.02 0.18 -0.11 -0.11 0.04 0.04 -0.00 -0.03 0.03 0.00 -0.04 0.09 0.02 0.01 0.08 0.01 0.00 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oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF3 #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 Triflumezopyrim CONF3 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 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 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 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 745 A 716 A 716 1148 745 102 102 2659.0765689360 42 42 42 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 -0.0459279921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174813 0.000000 2.171958 2.171838 0.000000 6.360753 6.968804 7.162140 0.000000 4.961318 6.294739 5.029936 4.721681 0.000000 7.192884 8.294045 7.975265 2.287980 4.056879 0.000000 6.565955 7.993410 7.100497 4.040326 2.316124 2.353359 0.000000 10.414897 11.676800 11.858779 5.725533 8.450381 4.849407 6.469451 0.000000 8.300262 9.671883 9.933977 4.780768 7.120209 4.254275 5.551661 2.386341 0.000000 7.373059 8.713495 8.089464 3.543171 3.576996 1.362369 1.369854 5.247461 4.661433 0.000000 5.092410 6.071384 5.597298 2.362367 2.369886 2.429149 2.434631 6.938040 5.684458 2.821655 0.000000 8.354532 9.362744 9.260666 2.692579 5.530627 1.473807 3.703962 3.768447 3.788332 2.449411 3.766927 0.000000 6.107376 7.000910 6.832320 1.241328 3.644707 1.425164 2.803909 5.756132 4.759404 2.449684 1.422071 2.475577 0.000000 5.326127 6.603817 5.699558 3.624266 1.237402 2.827248 1.482810 7.311904 6.091231 2.502078 1.396722 4.300490 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0.2773946 0.0881157 0.0790373 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= 716 RedAO= T EigKep= 1.31D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.25D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42855502020 -1439.42855502040 -0.000000000201 -1439.42855502 2 1.433912220614e+03 -8.686021391903e+03 3.153638590078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.95772 1.96156 1.98141 1.98425 1.99613 1.99850 2.00707 2.00965 2.02001 2.02261 2.03261 2.05521 2.06124 2.06581 2.07761 2.08486 2.09175 2.11115 2.11566 2.12222 2.13063 2.15899 2.16702 2.17343 2.18574 2.18834 2.19623 2.20964 2.22266 2.24182 2.24940 2.26651 2.28777 2.29784 2.31681 2.32275 2.33643 2.36307 2.36615 2.37199 2.40508 2.40768 2.41489 2.42083 2.43282 2.44436 2.45347 2.45726 2.47633 2.49542 2.50476 2.52359 2.53068 2.55137 2.57398 2.60059 2.61885 2.62912 2.64137 2.65264 2.67067 2.68105 2.68948 2.69966 2.70484 2.71275 2.72132 2.73045 2.73966 2.74858 2.75426 2.76230 2.76573 2.76998 2.77799 2.78217 2.79201 2.80093 2.81302 2.81456 2.81813 2.82431 2.83088 2.83583 2.84064 2.84301 2.85817 2.86706 2.87534 2.87961 2.88599 2.89105 2.89912 2.90110 2.91049 2.92393 2.93024 2.93149 2.93949 2.94142 2.94994 2.95575 2.96199 2.97488 2.98803 2.99672 3.00307 3.01150 3.03574 3.04336 3.05205 3.07398 3.10616 3.12209 3.19946 3.21597 3.23811 3.25820 3.28638 3.29514 3.32462 3.34083 3.34939 3.35726 3.38139 3.38617 3.41372 3.42650 3.44437 3.48514 3.49829 3.50293 3.52268 3.55803 3.57481 3.57901 3.60071 3.60855 3.62443 3.63822 3.66795 3.67462 3.69539 3.71265 3.73215 3.74430 3.75248 3.75927 3.76674 3.77649 3.77744 3.78284 3.79533 3.82336 3.86766 3.88068 3.90935 3.91281 3.91850 3.93050 3.94075 3.95513 3.97685 3.99779 4.02355 4.03104 4.04694 4.10018 4.11840 4.15724 4.15768 4.16857 4.17655 4.19536 4.27403 4.28471 4.37857 4.40689 4.43034 4.49201 4.70182 4.84814 4.89748 4.90173 4.91728 4.92359 4.95911 5.08243 5.11811 5.14041 5.26316 5.26909 5.30284 5.35208 5.79265 5.81749 6.32059 6.34708 6.36263 6.38202 6.39465 6.41040 6.46477 6.71664 6.72732 23.50292 23.63087 23.69413 23.75943 23.79867 23.87667 23.91544 23.93824 23.94347 23.94616 23.95614 23.96777 23.99460 24.03844 24.07965 24.09309 24.10428 24.11393 24.16747 24.18163 35.55156 35.60840 35.62028 35.64202 50.04843 50.06682 66.75187 66.76268 66.81390 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 41 42 F F F O O N N N N C C C C C C 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 -0.140901 -0.137097 -0.101069 -0.431117 -0.447211 0.351649 0.124553 -0.177444 -0.170694 -0.173276 0.924318 -1.063596 -0.832153 -0.619027 1.586884 0.066173 0.376837 1.066683 -0.675828 -0.318619 -0.422102 -0.374030 -0.550228 -0.391861 -0.441354 -0.365664 -0.211584 0.952161 0.019696 0.255855 0.241860 0.212154 0.216958 0.178166 0.198522 0.169771 0.192469 0.171792 0.178284 0.179554 0.200965 0.179546 -0.00000 13.1713 7.3729 3.6588 15.5316 -165.6590 -162.6941 -163.5571 37.3954 -2.0959 -8.5658 -1.6890 1.2760 0.4130 37.3954 -2.0959 -8.5658 56.5909 109.2056 11.6489 41.2100 91.3714 112.6980 -19.7884 5.9065 -35.7176 -8.7957 -13233.0626 -3019.9890 -1549.8145 792.5596 -7.8895 416.0974 -120.1206 114.4171 -43.7299 -2569.2531 -2194.0025 -819.3419 -158.6763 -32.9233 26.7792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-11-03T00:00:00.000 0 Wavefunction Triflumezopyrim CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.428555 RMSD=1.334e-10 Dipole=-4.8659009,-2.6268829,2.600379 Quadrupole=-5.7804085,8.336986,-2.5565775,26.3960544,-7.6393611,2.7227245 PG=C01 [X(C20H13F3N4O2)] 0 4.2051185527 0.0530321806 -2.6424523992 0 5.6787377834 1.4663978431 -1.893681966 0 5.6814414771 -0.5859151936 -1.183130996 0 -0.6385956849 1.9776025159 1.0035922514 0 1.3156641804 -2.3043937254 0.6298976574 0 -1.9233075082 0.0881295354 1.1230150675 0 -0.9795111674 -2.0430700181 0.7981492727 0 -5.9672450185 1.6331315464 -1.0624569392 0 -3.981433149 1.393605461 -2.363918171 0 -2.0871271533 -1.2557781364 0.9709470138 0 0.480809154 -0.0952413042 0.8274431268 0 -3.1088058462 0.9466189169 1.2953419549 0 -0.6620051642 0.7366658795 0.9829841689 0 0.3939532159 -1.4867916716 0.7445218448 0 1.8195347295 0.5385280705 0.7354507406 0 -3.3543235271 -1.8720541037 0.9836945295 0 -1.0978504064 -3.402176381 0.6589219717 0 -3.8798680119 1.1686315686 0.0172610252 0 2.6766998119 0.2345458984 -0.3280548546 0 -3.4646099512 -3.2347612136 0.8395607371 0 2.2573321981 1.4459933416 1.7099192338 0 -2.3125147916 -4.020611279 0.6761403381 0 3.9343220928 0.8291494222 -0.407401582 0 3.5166638521 2.0355263892 1.6256724974 0 4.3673803595 1.7299338957 0.5669717074 0 -5.2517962058 1.4032914592 0.0452293377 0 -3.285618555 1.1686424974 -1.2410824444 0 4.8592521926 0.450525814 -1.5241024456 0 -5.2888470942 1.618966458 -2.2133792916 0 -2.7424137787 1.8988761291 1.6719488944 0 -3.7501538645 0.5234781513 2.0674034276 0 -4.2419419854 -1.2717259614 1.1002344891 0 -0.1620777431 -3.9229344442 0.5347815666 0 2.3570353582 -0.45924763 -1.0943223787 0 -4.4451943889 -3.6939889047 0.8504672457 0 1.6063787093 1.6877373536 2.5411044171 0 -2.3661989083 -5.0939861465 0.5606416905 0 3.8381245384 2.7330452054 2.3900203673 0 5.3477484319 2.1845429171 0.4983625075 0 -5.7908599348 1.4007153329 0.9875901708 0 -2.2250393627 0.9749949093 -1.3598818601 0 -5.8584921008 1.8044847748 -3.1167375573 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2051,.053,-2.6425;5.6787,1.4664,-1.8937;5.6814,-.5859,-1.1831;-.6386,1.9776,1.0036;1.3157,-2.3044,.6299;-1.9233,.0881,1.123;-.9795,-2.0431,.7981;-5.9672,1.6331,-1.0625;-3.9814,1.3936,-2.3639;-2.0871,-1.2558,.9709;.4808,-.0952,.8274;-3.1088,.9466,1.2953;-.662,.7367,.983;.394,-1.4868,.7445;1.8195,.5385,.7355;-3.3543,-1.8721,.9837;-1.0978,-3.4022,.6589;-3.8799,1.1686,.0173;2.6767,.2345,-.3281;-3.4646,-3.2348,.8396;2.2573,1.446,1.7099;-2.3125,-4.0206,.6761;3.9343,.8291,-.4074;3.5167,2.0355,1.6257;4.3674,1.7299,.567;-5.2518,1.4033,.0452;-3.2856,1.1686,-1.2411;4.8593,.4505,-1.5241;-5.2888,1.619,-2.2134;-2.7424,1.8989,1.6719;-3.7502,.5235,2.0674;-4.2419,-1.2717,1.1002;-.1621,-3.9229,.5348;2.357,-.4592,-1.0943;-4.4452,-3.694,.8505;1.6064,1.6877,2.5411;-2.3662,-5.094,.5606;3.8381,2.733,2.39;5.3477,2.1845,.4984;-5.7909,1.4007,.9876;-2.225,.975,-1.3599;-5.8585,1.8045,-3.1167; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF3 #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 Triflumezopyrim CONF3 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 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 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 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 745 A 716 A 716 1148 745 102 102 2659.0765689360 42 42 42 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 -0.0459279921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174813 0.000000 2.171958 2.171838 0.000000 6.360753 6.968804 7.162140 0.000000 4.961318 6.294739 5.029936 4.721681 0.000000 7.192884 8.294045 7.975265 2.287980 4.056879 0.000000 6.565955 7.993410 7.100497 4.040326 2.316124 2.353359 0.000000 10.414897 11.676800 11.858779 5.725533 8.450381 4.849407 6.469451 0.000000 8.300262 9.671883 9.933977 4.780768 7.120209 4.254275 5.551661 2.386341 0.000000 7.373059 8.713495 8.089464 3.543171 3.576996 1.362369 1.369854 5.247461 4.661433 0.000000 5.092410 6.071384 5.597298 2.362367 2.369886 2.429149 2.434631 6.938040 5.684458 2.821655 0.000000 8.354532 9.362744 9.260666 2.692579 5.530627 1.473807 3.703962 3.768447 3.788332 2.449411 3.766927 0.000000 6.107376 7.000910 6.832320 1.241328 3.644707 1.425164 2.803909 5.756132 4.759404 2.449684 1.422071 2.475577 0.000000 5.326127 6.603817 5.699558 3.624266 1.237402 2.827248 1.482810 7.311904 6.091231 2.502078 1.396722 4.300490 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0.2773946 0.0881157 0.0790373 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= 716 RedAO= T EigKep= 1.31D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.25D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42855502019 -1439.42855502067 -0.000000000484 -1439.42855502 2 1.433912220614e+03 -8.686021391903e+03 3.153638590078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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 3.3248 372.90 0.1953 0.000 102 103 0.70245 -1439.30636904 2 Singlet-A 4.0792 303.95 0.0024 0.000 101 103 0.23651 102 104 0.62355 102 105 -0.22557 3 Singlet-A 4.1073 301.86 0.0333 0.000 101 103 -0.42969 102 104 0.32979 102 105 0.43873 4 Singlet-A 4.3314 286.25 0.0996 0.000 101 103 -0.36599 102 105 -0.37427 102 107 0.43738 5 Singlet-A 4.3968 281.99 0.0064 0.000 99 104 0.15689 100 103 -0.30327 100 104 0.60542 6 Singlet-A 4.4129 280.96 0.0602 0.000 99 103 -0.20286 101 103 0.28209 102 105 0.30383 102 107 0.47160 102 108 0.17109 7 Singlet-A 4.5258 273.95 0.0027 0.000 95 103 -0.12020 96 103 0.23127 97 103 -0.17115 98 103 0.55398 99 103 -0.24503 102 108 0.11235 8 Singlet-A 4.5359 273.34 0.0225 0.000 101 103 0.11345 102 106 0.67823 9 Singlet-A 4.5698 271.31 0.0012 0.000 100 103 0.60240 100 104 0.30126 100 106 0.13550 10 Singlet-A 4.5942 269.87 0.0231 0.000 97 103 -0.14728 98 103 0.25486 99 103 0.56565 102 106 0.10146 102 107 0.21199 PT22970.700S Fri Nov 3 17:22:01 2023 -24.72120 -24.72056 -24.71630 -19.10812 -19.10449 -14.42476 -14.39411 -14.33145 -14.33135 -10.43601 -10.30709 -10.29691 -10.29536 -10.24590 -10.24478 -10.23020 -10.23016 -10.22840 -10.21624 -10.20821 -10.20757 -10.20593 -10.20082 -10.20001 -10.19054 -10.19013 -10.18615 -10.18464 -10.18344 -1.32365 -1.23823 -1.23267 -1.07886 -1.05613 -1.02176 -0.99964 -0.96633 -0.90187 -0.88342 -0.85795 -0.83132 -0.81520 -0.79818 -0.78643 -0.75704 -0.73007 -0.71312 -0.68785 -0.67832 -0.67056 -0.66069 -0.64534 -0.63791 -0.62615 -0.60282 -0.59809 -0.58377 -0.57892 -0.55167 -0.54435 -0.54166 -0.53173 -0.50888 -0.50453 -0.50156 -0.48972 -0.48536 -0.48379 -0.48155 -0.47105 -0.46702 -0.46216 -0.45899 -0.44686 -0.44465 -0.44154 -0.43957 -0.42885 -0.42793 -0.42296 -0.42138 -0.41759 -0.41499 -0.41043 -0.40924 -0.40143 -0.38944 -0.38191 -0.36570 -0.36136 -0.34706 -0.33029 -0.32797 -0.31769 -0.30457 -0.28985 -0.28406 -0.27733 -0.27137 -0.27069 -0.26140 -0.22626 -0.08430 -0.05752 -0.04659 -0.04178 -0.03759 -0.02644 -0.01271 0.00018 0.01107 0.01653 0.02008 0.02431 0.03065 0.03321 0.03555 0.04246 0.04578 0.04783 0.04849 0.05334 0.05637 0.05987 0.06258 0.06603 0.06808 0.07162 0.07692 0.07810 0.08416 0.08760 0.08858 0.09418 0.09974 0.10131 0.10465 0.10692 0.10868 0.11287 0.11360 0.11462 0.11883 0.12311 0.12538 0.12924 0.13282 0.13493 0.13718 0.14008 0.14185 0.14396 0.14691 0.14805 0.15226 0.15489 0.15956 0.16192 0.16388 0.16560 0.16839 0.17071 0.17402 0.17483 0.17753 0.18090 0.18455 0.18773 0.18949 0.19189 0.19306 0.19555 0.19964 0.20087 0.20306 0.20544 0.20729 0.20934 0.21160 0.21470 0.21608 0.21930 0.22211 0.22486 0.22632 0.22889 0.23161 0.23302 0.23459 0.23774 0.24027 0.24256 0.24350 0.24519 0.25038 0.25310 0.25659 0.25733 0.25879 0.26050 0.26261 0.26445 0.26679 0.26859 0.26991 0.27498 0.27872 0.27946 0.28149 0.28309 0.28641 0.29084 0.29373 0.29502 0.30006 0.30078 0.30673 0.30997 0.31191 0.31359 0.31660 0.32093 0.32629 0.33034 0.33398 0.33753 0.33969 0.34040 0.34385 0.34669 0.34883 0.34989 0.35495 0.35690 0.36141 0.36458 0.36577 0.37009 0.37321 0.37636 0.37984 0.38545 0.39241 0.39512 0.39689 0.39852 0.40552 0.40908 0.41446 0.41900 0.42147 0.42840 0.43593 0.44201 0.44474 0.45454 0.46437 0.47134 0.47680 0.47883 0.48386 0.48973 0.49477 0.50718 0.51337 0.52077 0.52180 0.52769 0.53593 0.53879 0.54183 0.54907 0.55256 0.56525 0.56934 0.57425 0.57795 0.58086 0.59043 0.59814 0.60048 0.60329 0.60596 0.60982 0.61782 0.62575 0.63085 0.63492 0.63668 0.64285 0.64836 0.65149 0.65345 0.65807 0.66481 0.66737 0.67188 0.67426 0.67609 0.69110 0.69576 0.69853 0.70116 0.70623 0.70978 0.71183 0.72088 0.72260 0.72803 0.73209 0.73708 0.74282 0.74569 0.75133 0.75726 0.75925 0.76406 0.76693 0.77149 0.77682 0.78441 0.78613 0.79097 0.79849 0.80701 0.80939 0.82126 0.82408 0.83302 0.83843 0.84781 0.85227 0.85685 0.86245 0.87055 0.88149 0.88513 0.88902 0.89627 0.89804 0.90612 0.90762 0.92080 0.92749 0.93399 0.93725 0.94636 0.94848 0.95179 0.95556 0.96389 0.96646 0.96804 0.97780 0.99124 0.99484 1.00119 1.01082 1.02473 1.02620 1.03963 1.04314 1.04585 1.05038 1.06118 1.06985 1.07114 1.07590 1.08425 1.08646 1.08911 1.09535 1.10038 1.10785 1.10983 1.12809 1.13035 1.14281 1.15291 1.15708 1.16157 1.17279 1.17809 1.18778 1.21214 1.21316 1.23040 1.23540 1.25289 1.25810 1.27765 1.27878 1.28695 1.30595 1.31931 1.32573 1.33402 1.34808 1.36142 1.36340 1.38138 1.38250 1.39384 1.40437 1.40918 1.41088 1.42204 1.42779 1.44075 1.44847 1.45557 1.46952 1.47242 1.47767 1.48552 1.49103 1.49515 1.49966 1.50960 1.51606 1.52138 1.52525 1.53173 1.53350 1.54292 1.54966 1.56044 1.56192 1.56829 1.57800 1.57907 1.58517 1.58708 1.59476 1.60554 1.61356 1.61956 1.62664 1.64192 1.64640 1.65385 1.65859 1.67109 1.69466 1.70114 1.70554 1.71433 1.71513 1.72433 1.73281 1.73811 1.74890 1.75924 1.76851 1.77244 1.77915 1.78669 1.79230 1.79705 1.79975 1.80773 1.81633 1.82201 1.83480 1.84209 1.84715 1.85607 1.87088 1.87517 1.88269 1.89281 1.91550 1.92192 1.92562 1.92982 1.93776 1.94012 1.95110 1.95772 1.96156 1.98141 1.98425 1.99613 1.99850 2.00707 2.00965 2.02001 2.02261 2.03261 2.05521 2.06124 2.06581 2.07761 2.08486 2.09175 2.11115 2.11566 2.12222 2.13063 2.15899 2.16702 2.17343 2.18574 2.18834 2.19623 2.20964 2.22266 2.24182 2.24940 2.26651 2.28777 2.29784 2.31681 2.32275 2.33643 2.36307 2.36615 2.37199 2.40508 2.40768 2.41489 2.42083 2.43282 2.44436 2.45347 2.45726 2.47633 2.49542 2.50476 2.52359 2.53068 2.55137 2.57398 2.60059 2.61885 2.62912 2.64137 2.65264 2.67067 2.68105 2.68948 2.69966 2.70484 2.71275 2.72132 2.73045 2.73966 2.74858 2.75426 2.76230 2.76573 2.76998 2.77799 2.78217 2.79201 2.80093 2.81302 2.81456 2.81813 2.82431 2.83088 2.83583 2.84064 2.84301 2.85817 2.86706 2.87534 2.87961 2.88599 2.89105 2.89912 2.90110 2.91049 2.92393 2.93024 2.93149 2.93949 2.94142 2.94994 2.95575 2.96199 2.97488 2.98803 2.99672 3.00307 3.01150 3.03574 3.04336 3.05205 3.07398 3.10616 3.12209 3.19946 3.21597 3.23811 3.25820 3.28638 3.29514 3.32462 3.34083 3.34939 3.35726 3.38139 3.38617 3.41372 3.42650 3.44437 3.48514 3.49829 3.50293 3.52268 3.55803 3.57481 3.57901 3.60071 3.60855 3.62443 3.63822 3.66795 3.67462 3.69539 3.71265 3.73215 3.74430 3.75248 3.75927 3.76674 3.77649 3.77744 3.78284 3.79533 3.82336 3.86766 3.88068 3.90935 3.91281 3.91850 3.93050 3.94075 3.95513 3.97685 3.99779 4.02355 4.03104 4.04694 4.10018 4.11840 4.15724 4.15768 4.16857 4.17655 4.19536 4.27403 4.28471 4.37857 4.40689 4.43034 4.49201 4.70182 4.84814 4.89748 4.90173 4.91728 4.92359 4.95911 5.08243 5.11811 5.14041 5.26316 5.26909 5.30284 5.35208 5.79265 5.81749 6.32059 6.34708 6.36263 6.38202 6.39465 6.41040 6.46477 6.71664 6.72732 23.50292 23.63087 23.69413 23.75943 23.79867 23.87667 23.91544 23.93824 23.94347 23.94616 23.95614 23.96777 23.99460 24.03844 24.07965 24.09309 24.10428 24.11393 24.16747 24.18163 35.55156 35.60840 35.62028 35.64202 50.04843 50.06682 66.75187 66.76268 66.81390 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 41 42 F F F O O N N N N C C C C C C 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 -0.140901 -0.137097 -0.101069 -0.431117 -0.447211 0.351649 0.124553 -0.177444 -0.170694 -0.173276 0.924318 -1.063596 -0.832153 -0.619027 1.586884 0.066173 0.376837 1.066683 -0.675828 -0.318619 -0.422102 -0.374030 -0.550228 -0.391861 -0.441354 -0.365664 -0.211584 0.952161 0.019696 0.255855 0.241860 0.212154 0.216958 0.178166 0.198522 0.169771 0.192469 0.171792 0.178284 0.179554 0.200965 0.179546 -0.00000 13.1713 7.3729 3.6588 15.5316 -165.6590 -162.6941 -163.5571 37.3954 -2.0959 -8.5658 -1.6890 1.2760 0.4130 37.3954 -2.0959 -8.5658 56.5909 109.2056 11.6489 41.2100 91.3714 112.6980 -19.7884 5.9065 -35.7176 -8.7957 -13233.0626 -3019.9890 -1549.8145 792.5596 -7.8895 416.0974 -120.1206 114.4171 -43.7299 -2569.2531 -2194.0025 -819.3419 -158.6763 -32.9233 26.7792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-11-03T00:00:00.000 0 Electronicspectrum Triflumezopyrim CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.428555 RMSD=1.531e-10 PG=C01 [X(C20H13F3N4O2)] 0 4.2051185527 0.0530321806 -2.6424523992 0 5.6787377834 1.4663978431 -1.893681966 0 5.6814414771 -0.5859151936 -1.183130996 0 -0.6385956849 1.9776025159 1.0035922514 0 1.3156641804 -2.3043937254 0.6298976574 0 -1.9233075082 0.0881295354 1.1230150675 0 -0.9795111674 -2.0430700181 0.7981492727 0 -5.9672450185 1.6331315464 -1.0624569392 0 -3.981433149 1.393605461 -2.363918171 0 -2.0871271533 -1.2557781364 0.9709470138 0 0.480809154 -0.0952413042 0.8274431268 0 -3.1088058462 0.9466189169 1.2953419549 0 -0.6620051642 0.7366658795 0.9829841689 0 0.3939532159 -1.4867916716 0.7445218448 0 1.8195347295 0.5385280705 0.7354507406 0 -3.3543235271 -1.8720541037 0.9836945295 0 -1.0978504064 -3.402176381 0.6589219717 0 -3.8798680119 1.1686315686 0.0172610252 0 2.6766998119 0.2345458984 -0.3280548546 0 -3.4646099512 -3.2347612136 0.8395607371 0 2.2573321981 1.4459933416 1.7099192338 0 -2.3125147916 -4.020611279 0.6761403381 0 3.9343220928 0.8291494222 -0.407401582 0 3.5166638521 2.0355263892 1.6256724974 0 4.3673803595 1.7299338957 0.5669717074 0 -5.2517962058 1.4032914592 0.0452293377 0 -3.285618555 1.1686424974 -1.2410824444 0 4.8592521926 0.450525814 -1.5241024456 0 -5.2888470942 1.618966458 -2.2133792916 0 -2.7424137787 1.8988761291 1.6719488944 0 -3.7501538645 0.5234781513 2.0674034276 0 -4.2419419854 -1.2717259614 1.1002344891 0 -0.1620777431 -3.9229344442 0.5347815666 0 2.3570353582 -0.45924763 -1.0943223787 0 -4.4451943889 -3.6939889047 0.8504672457 0 1.6063787093 1.6877373536 2.5411044171 0 -2.3661989083 -5.0939861465 0.5606416905 0 3.8381245384 2.7330452054 2.3900203673 0 5.3477484319 2.1845429171 0.4983625075 0 -5.7908599348 1.4007153329 0.9875901708 0 -2.2250393627 0.9749949093 -1.3598818601 0 -5.8584921008 1.8044847748 -3.1167375573 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2051,.053,-2.6425;5.6787,1.4664,-1.8937;5.6814,-.5859,-1.1831;-.6386,1.9776,1.0036;1.3157,-2.3044,.6299;-1.9233,.0881,1.123;-.9795,-2.0431,.7981;-5.9672,1.6331,-1.0625;-3.9814,1.3936,-2.3639;-2.0871,-1.2558,.9709;.4808,-.0952,.8274;-3.1088,.9466,1.2953;-.662,.7367,.983;.394,-1.4868,.7445;1.8195,.5385,.7355;-3.3543,-1.8721,.9837;-1.0978,-3.4022,.6589;-3.8799,1.1686,.0173;2.6767,.2345,-.3281;-3.4646,-3.2348,.8396;2.2573,1.446,1.7099;-2.3125,-4.0206,.6761;3.9343,.8291,-.4074;3.5167,2.0355,1.6257;4.3674,1.7299,.567;-5.2518,1.4033,.0452;-3.2856,1.1686,-1.2411;4.8593,.4505,-1.5241;-5.2888,1.619,-2.2134;-2.7424,1.8989,1.6719;-3.7502,.5235,2.0674;-4.2419,-1.2717,1.1002;-.1621,-3.9229,.5348;2.357,-.4592,-1.0943;-4.4452,-3.694,.8505;1.6064,1.6877,2.5411;-2.3662,-5.094,.5606;3.8381,2.733,2.39;5.3477,2.1845,.4984;-5.7909,1.4007,.9876;-2.225,.975,-1.3599;-5.8585,1.8045,-3.1167; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF3 #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 Triflumezopyrim CONF3 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 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 2 0 0 0 0 0 0 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 6.7500000 6.7500000 6.7500000 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 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 1422 A 1248 A 1248 1825 1422 102 102 2659.0765689360 42 42 42 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 -0.0459279921 PCM SMD-Coulomb. 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0.2773946 0.0881157 0.0790373 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= 1248 RedAO= T EigKep= 1.06D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 7.93D-07 NBFU= 1243 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= 1353 1353 1353 1353 1353 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43251932601 -1439.52592683351 -0.093407507497 -1439.52591060035 0.000016233160 -1439.52653246077 -0.000621860427 -1439.52659130981 -0.000058849037 -1439.52659684201 -0.000005532200 -1439.52659798119 -0.000001139183 -1439.52659800585 -0.000000024654 -1439.52659801505 -0.000000009200 -1439.52659801527 -0.000000000227 -1439.52659801533 -0.000000000060 -1439.52659801557 -0.000000000241 -1439.52659802 12 1.433407166641e+03 -8.686236107220e+03 3.154260316373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 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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24.88776 24.96553 25.01399 25.07030 25.17322 25.19653 25.20228 25.36706 25.41462 25.47832 25.55388 25.55642 25.75868 25.79194 36.13435 36.21856 36.26575 36.33621 50.44679 50.47182 66.96061 67.03179 67.05041 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 41 42 F F F O O N N N N C C C C C C 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 -0.527540 -0.521060 -0.471006 -0.896765 -0.930816 -0.521242 -0.981238 -0.978048 -0.985597 0.728761 0.734442 -0.392234 0.161171 0.392954 1.114336 0.049048 0.348506 0.657064 -0.817278 -0.017678 -0.337381 -0.264467 0.258100 -0.317224 -0.543395 0.035445 0.258823 1.684278 0.656896 0.217386 0.210193 0.205007 0.214098 0.157532 0.173343 0.159206 0.175363 0.158077 0.160536 0.184233 0.235241 0.172928 -0.00000 13.0301 7.2946 3.5389 15.3466 -164.6329 -162.0571 -162.9498 36.8576 -1.8182 -8.1908 -1.4196 1.1562 0.2634 36.8576 -1.8182 -8.1908 53.6409 107.2206 9.9104 39.8966 89.9874 109.7149 -19.6788 5.9275 -35.5694 -8.8190 -13142.1240 -3017.2859 -1546.0260 776.4531 1.4797 411.9367 -116.1588 118.4672 -40.9403 -2552.9102 -2188.4076 -816.5570 -153.6417 -30.6333 25.4699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-11-03T00:00:00.000 0 Single Point Triflumezopyrim CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.526598 RMSD=3.787e-09 Dipole=-4.8148647,-2.609162,2.5425832 Quadrupole=-5.5295449,8.0180882,-2.4885433,25.9726123,-7.7024345,2.5165883 PG=C01 [X(C20H13F3N4O2)] 0 4.2051185527 0.0530321806 -2.6424523992 0 5.6787377834 1.4663978431 -1.893681966 0 5.6814414771 -0.5859151936 -1.183130996 0 -0.6385956849 1.9776025159 1.0035922514 0 1.3156641804 -2.3043937254 0.6298976574 0 -1.9233075082 0.0881295354 1.1230150675 0 -0.9795111674 -2.0430700181 0.7981492727 0 -5.9672450185 1.6331315464 -1.0624569392 0 -3.981433149 1.393605461 -2.363918171 0 -2.0871271533 -1.2557781364 0.9709470138 0 0.480809154 -0.0952413042 0.8274431268 0 -3.1088058462 0.9466189169 1.2953419549 0 -0.6620051642 0.7366658795 0.9829841689 0 0.3939532159 -1.4867916716 0.7445218448 0 1.8195347295 0.5385280705 0.7354507406 0 -3.3543235271 -1.8720541037 0.9836945295 0 -1.0978504064 -3.402176381 0.6589219717 0 -3.8798680119 1.1686315686 0.0172610252 0 2.6766998119 0.2345458984 -0.3280548546 0 -3.4646099512 -3.2347612136 0.8395607371 0 2.2573321981 1.4459933416 1.7099192338 0 -2.3125147916 -4.020611279 0.6761403381 0 3.9343220928 0.8291494222 -0.407401582 0 3.5166638521 2.0355263892 1.6256724974 0 4.3673803595 1.7299338957 0.5669717074 0 -5.2517962058 1.4032914592 0.0452293377 0 -3.285618555 1.1686424974 -1.2410824444 0 4.8592521926 0.450525814 -1.5241024456 0 -5.2888470942 1.618966458 -2.2133792916 0 -2.7424137787 1.8988761291 1.6719488944 0 -3.7501538645 0.5234781513 2.0674034276 0 -4.2419419854 -1.2717259614 1.1002344891 0 -0.1620777431 -3.9229344442 0.5347815666 0 2.3570353582 -0.45924763 -1.0943223787 0 -4.4451943889 -3.6939889047 0.8504672457 0 1.6063787093 1.6877373536 2.5411044171 0 -2.3661989083 -5.0939861465 0.5606416905 0 3.8381245384 2.7330452054 2.3900203673 0 5.3477484319 2.1845429171 0.4983625075 0 -5.7908599348 1.4007153329 0.9875901708 0 -2.2250393627 0.9749949093 -1.3598818601 0 -5.8584921008 1.8044847748 -3.1167375573