Gaussian 16 GINC-GARGANTA APULGAR Optimization Triflumezopyrim CONF7 octanol EM64L-G16RevC.01 6-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=n-Octanol) 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:6.1402,.4581,1.088;4.7792,1.5703,2.3254;4.5463,-.5545,2.1161;-.6122,1.8882,-1.1448;1.2944,-2.3507,-.5155;-1.9097,.0293,-1.0366;-.9781,-2.0721,-.6251;-4.0367,1.6164,2.2886;-5.9884,1.6145,.9633;-2.0702,-1.292,-.8177;.484,-.1625,-.8357;-3.0828,.8607,-1.278;-.6448,.6715,-1.0143;.3935,-1.5387,-.6553;1.8249,.4532,-.8246;-3.3369,-1.8993,-.7781;-1.0964,-3.4077,-.3982;-3.8772,1.1571,-.0385;2.6864,.2306,.2484;-3.451,-3.2434,-.5519;2.2665,1.2559,-1.8749;-2.3056,-4.0209,-.3545;3.9581,.7843,.2639;3.5331,1.8205,-1.852;4.3875,1.589,-.7863;-3.3109,1.3232,1.2175;-5.2541,1.3168,-.0988;4.8528,.5605,1.4423;-5.3402,1.7515,2.109;-3.7116,.3953,-2.0379;-2.7241,1.7911,-1.7124;-4.2281,-1.3119,-.9227;-.1653,-3.9325,-.2582;2.3453,-.3747,1.0774;-4.4327,-3.696,-.5236;1.6224,1.4302,-2.7273;-2.3611,-5.083,-.1698;3.8605,2.44,-2.6768;5.3746,2.0328,-.7858;-2.2434,1.2113,1.3772;-5.7812,1.1933,-1.0404;-5.9341,1.9957,2.9822; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5529915/Gau-2150717.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5529915/" chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CONF7/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triflumezopyrim CONF7 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1.3392 1.3435 1.3383 1.2242 1.2209 1.3489 1.4581 1.4188 1.3558 1.472 1.3599 1.3267 1.3227 1.3251 1.3235 1.4053 1.4147 1.391 1.4756 1.5017 1.0906 1.0876 1.3939 1.3937 1.3678 1.0771 1.3566 1.0779 1.3877 1.3874 1.3871 1.0817 1.3983 1.0814 1.3869 1.0825 1.0794 1.3909 1.4964 1.3854 1.0823 1.0823 1.0852 1.0862 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 119.3208 123.1565 117.506 122.6267 121.246 116.1263 116.8791 116.4666 119.3907 122.354 118.2552 123.2101 118.6903 118.0961 113.6728 109.627 106.7694 110.7561 109.5915 106.0723 118.1597 125.3206 116.5193 116.3758 128.6749 114.9487 120.0548 121.5051 118.4387 120.2992 120.4204 119.2802 121.793 115.1333 123.0737 123.6962 120.7852 115.4994 120.7644 118.9715 120.2615 120.0944 119.4248 120.4803 120.7539 119.8377 119.4014 118.3118 119.7394 121.9488 120.361 119.8197 119.7728 120.5258 119.7832 119.6888 119.15 121.226 119.6238 122.2708 116.2428 121.4847 122.7537 116.8352 120.4102 106.5025 106.838 112.2047 106.4209 111.8622 112.5926 126.1289 116.9732 116.8978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 178.4201 -1.7103 -3.1025 176.7672 75.4827 -49.0698 -163.554 -103.0802 132.3673 17.883 -175.6583 4.1238 2.845 -177.3728 -0.53 179.595 179.8399 -0.0352 -177.455 2.8044 2.1929 -177.5478 0.0345 -179.9829 -179.6186 0.364 -0.2612 -179.7945 0.3914 -179.7143 -0.2372 179.4124 -0.1456 179.96 -179.9532 -0.1163 -0.0821 179.7548 178.2012 -1.5633 -1.1089 179.1265 178.664 -1.6336 -2.0221 177.6803 125.7784 -54.6557 -53.5673 125.9986 33.867 -147.8034 157.8095 -23.8608 -85.5015 92.8281 178.9479 -1.6338 -0.6311 178.7872 -179.6219 -0.5919 -0.0492 178.9807 0.1987 179.9559 -179.64 0.1172 0.0812 -179.8626 -179.9 0.1561 178.3359 -2.155 -0.0743 179.4348 -178.1242 2.2384 0.3361 -179.3013 0.933 178.4483 -178.4778 -0.9625 -0.1966 179.7459 -179.9513 -0.0087 0.4354 179.8991 -178.5987 0.8649 -0.5371 179.6392 -178.0535 2.1228 145.2452 -95.1271 24.6662 -37.2248 82.4029 -157.8038 -0.1409 179.6856 -179.6051 0.2215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2672.0713317777 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= 1.22D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.07D-07 NBFU= 712 Berny optimization. local minimum Step number 10 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00788 0.00899 0.01059 0.01341 0.01475 0.01609 0.01632 0.01682 0.01776 0.01847 0.01865 0.02069 0.02176 0.02200 0.02221 0.02226 0.02232 0.02246 0.02255 0.02259 0.02273 0.02286 0.02321 0.02360 0.02372 0.02386 0.02428 0.02482 0.02494 0.02581 0.02700 0.03205 0.03830 0.04841 0.06029 0.06877 0.10248 0.10435 0.10748 0.13462 0.15493 0.15748 0.15980 0.16000 0.16000 0.16002 0.16004 0.16009 0.16019 0.16031 0.16182 0.21690 0.21995 0.22342 0.22484 0.22852 0.22959 0.23189 0.23485 0.23629 0.24342 0.24551 0.24721 0.24933 0.24977 0.24991 0.24996 0.25000 0.25021 0.25222 0.25639 0.26755 0.27429 0.31784 0.32460 0.33819 0.34603 0.34935 0.35146 0.35256 0.35380 0.35562 0.35681 0.35721 0.35735 0.35779 0.35837 0.36068 0.36157 0.36594 0.37167 0.37724 0.40606 0.42179 0.43117 0.43576 0.44076 0.44732 0.45506 0.45922 0.46801 0.47067 0.47260 0.47870 0.48210 0.48920 0.51067 0.52656 0.52807 0.53572 0.54868 0.56488 0.57336 0.57870 0.59382 0.60671 0.61006 0.92400 0.94509 -1.77181500e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.56559 2.58158 2.55903 2.33592 2.32741 2.56968 2.78635 2.70728 2.58711 2.81712 2.58838 2.52796 2.52270 2.52747 2.52244 2.66658 2.69123 2.64422 2.80437 2.85256 2.06022 2.05663 2.64659 2.64932 2.59796 2.03645 2.57733 2.03886 2.63407 2.63215 2.63190 2.04389 2.65340 2.04724 2.63221 2.04609 2.04332 2.63835 2.83305 2.62941 2.04853 2.04698 2.05098 2.05383 2.05023 2.09092 2.15071 2.04122 2.14282 2.11084 2.02953 2.03389 2.03003 2.07485 2.14258 2.06575 2.14111 2.07344 2.06862 1.98557 1.90716 1.84775 1.93588 1.91056 1.87163 2.05434 2.18570 2.04313 2.02709 2.24524 2.01085 2.10479 2.11271 2.06565 2.10036 2.09298 2.08980 2.12492 1.99505 2.16321 2.14717 2.11301 2.02278 2.10016 2.09072 2.09230 2.09578 2.08521 2.10219 2.11239 2.08421 2.08657 2.06862 2.08771 2.12684 2.11265 2.08880 2.08083 2.10164 2.09085 2.09068 2.07388 2.10321 2.10608 2.13534 2.03437 2.11347 2.13997 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0.00004 0.00008 0.00008 0.00012 -0.00001 -0.00001 -0.00005 -0.00005 -0.00003 -0.00001 0.00005 -0.00008 0.00000 0.00003 -0.00004 0.00009 -0.00003 -0.00001 -0.00002 -0.00001 0.00016 0.00015 0.00007 0.00007 -0.00014 -0.00019 -0.00005 -0.00011 -0.00003 0.00002 -0.00011 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00008 0.00008 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00007 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00009 0.00012 0.00010 0.00006 0.00009 0.00007 0.00001 0.00005 0.00002 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00006 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00013 -0.00013 -0.00019 -0.00019 0.00003 0.00002 -0.00000 0.00008 0.00007 0.00005 0.00012 0.00015 0.00007 0.00010 0.00010 0.00011 0.00004 0.00004 0.00008 0.00001 0.00015 0.00007 -0.00001 -0.00001 -0.00007 -0.00007 -0.00001 0.00002 0.00006 -0.00002 -0.00000 0.00001 -0.00005 0.00002 -0.00004 -0.00006 -0.00004 -0.00006 0.00000 -0.00003 0.00006 0.00003 -0.00013 -0.00004 -0.00019 -0.00010 -0.00027 -0.00022 -0.00021 -0.00017 0.00031 0.00030 0.00033 0.00031 0.00033 0.00032 0.00005 0.00006 0.00001 0.00001 -0.00007 -0.00007 -0.00002 -0.00003 0.00001 0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00008 -0.00003 -0.00006 0.00005 0.00004 0.00004 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00004 -0.00006 0.00015 0.00017 0.00015 0.00017 0.00019 0.00017 0.00000 0.00003 0.00002 0.00004 2.56558 2.58159 2.55904 2.33594 2.32743 2.56968 2.78634 2.70731 2.58711 2.81711 2.58838 2.52795 2.52272 2.52749 2.52243 2.66656 2.69120 2.64418 2.80442 2.85254 2.06022 2.05662 2.64658 2.64931 2.59795 2.03646 2.57733 2.03886 2.63407 2.63212 2.63190 2.04388 2.65339 2.04724 2.63221 2.04609 2.04332 2.63834 2.83305 2.62942 2.04853 2.04697 2.05099 2.05383 2.05023 2.09092 2.15069 2.04124 2.14281 2.11084 2.02953 2.03389 2.03003 2.07484 2.14258 2.06575 2.14112 2.07342 2.06862 1.98556 1.90717 1.84774 1.93588 1.91054 1.87164 2.05436 2.18569 2.04312 2.02707 2.24526 2.01086 2.10477 2.11270 2.06568 2.10037 2.09296 2.08981 2.12492 1.99503 2.16324 2.14715 2.11303 2.02279 2.10013 2.09073 2.09231 2.09577 2.08522 2.10219 2.11238 2.08419 2.08660 2.06862 2.08771 2.12684 2.11265 2.08878 2.08084 2.10162 2.09087 2.09067 2.07389 2.10320 2.10609 2.13534 2.03438 2.11345 2.13997 2.03845 2.10476 1.84567 1.86178 1.96497 1.84949 1.95872 1.97376 2.20433 2.03924 2.03962 3.10069 -0.04578 -0.06933 3.06738 1.35109 -0.82284 -2.83342 -1.76382 2.34544 0.33485 -3.05133 0.08500 0.06259 -3.08427 0.00836 -3.12858 -3.13118 0.01507 -3.10976 0.03219 0.02986 -3.11137 -0.00656 3.13628 3.13696 -0.00339 -0.00291 -3.13987 0.00599 -3.13927 -0.00459 3.13368 -0.00230 -3.14022 3.13302 -0.01889 -0.01342 3.11785 3.09603 -0.03985 -0.03996 3.10734 3.12777 -0.01424 -0.01941 3.12177 2.29448 -0.85620 -0.84175 2.29076 0.62529 -2.53968 2.78371 -0.38126 -1.43762 1.68060 3.12853 -0.00885 -0.00421 3.14159 -3.13233 0.00464 0.00037 3.13735 0.00326 3.14077 -3.12804 0.00948 -0.00395 -3.14045 3.13627 -0.00023 3.11620 -0.03023 -0.00314 3.13362 -3.11271 0.03232 0.00709 -3.13106 0.00680 3.10205 -3.13901 -0.04376 0.00544 -3.14137 -3.13203 0.00435 0.00100 3.13614 -3.13597 -0.00082 -0.00534 -3.14141 -3.10080 0.04632 2.54600 -1.65713 0.43409 -0.64109 1.43897 -2.75300 0.00145 3.13751 -3.13370 0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001175 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.591080e-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 1.3576 1.3661 1.3542 1.2361 1.2316 1.3598 1.4745 1.4326 1.369 1.4908 1.3697 1.3377 1.335 1.3375 1.3348 1.4111 1.4241 1.3993 1.484 1.5095 1.0902 1.0883 1.4005 1.402 1.3748 1.0776 1.3639 1.0789 1.3939 1.3929 1.3927 1.0816 1.4041 1.0834 1.3929 1.0827 1.0813 1.3962 1.4992 1.3914 1.084 1.0832 1.0853 1.0868 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 119.8012 123.2266 116.9535 122.7743 120.9422 116.2834 116.5334 116.3119 118.8801 122.7606 118.3587 122.6767 118.7996 118.523 113.7647 109.272 105.8681 110.9178 109.4668 107.2363 117.7051 125.2317 117.0624 116.144 128.6426 115.2134 120.5955 121.0495 118.353 120.342 119.9189 119.7365 121.7491 114.3079 123.943 123.0239 121.0668 115.8968 120.3302 119.7897 119.8797 120.0791 119.4739 120.4466 121.031 119.4166 119.5519 118.5232 119.6171 121.8591 121.0456 119.6792 119.2226 120.4149 119.7968 119.7872 118.8243 120.5052 120.6697 122.3462 116.5606 121.0927 122.6113 116.7953 120.5932 105.7488 106.6724 112.5834 105.9685 112.2259 113.0891 126.2989 116.8398 116.861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 177.6642 -2.6152 -3.9618 175.7588 77.4101 -47.1465 -162.3432 -101.064 134.3794 19.1827 -174.8351 4.8617 3.582 -176.7212 0.4728 -179.2602 -179.4055 0.8615 -178.1812 1.8438 1.7024 -178.2726 -0.3757 179.6959 179.7384 -0.19 -0.166 -179.9023 0.3398 -179.8661 -0.2632 179.5458 -0.1288 -179.9228 179.5111 -1.0786 -0.7669 178.6435 177.3897 -2.2817 -2.2927 178.036 179.2154 -0.8134 -1.1015 178.8698 131.4793 -49.044 -48.2164 131.2604 35.8086 -145.53 159.4762 -21.8624 -82.3886 96.2729 179.2488 -0.5105 -0.2418 179.9989 -179.4655 0.2703 0.0227 179.7585 0.186 179.9523 -179.2254 0.5409 -0.2253 -179.935 179.696 -0.0137 178.5477 -1.7277 -0.1777 179.5468 -178.3484 1.8497 0.4041 -179.3978 0.3886 177.7324 -179.8523 -2.5085 0.3108 -179.9864 -179.4532 0.2497 0.056 179.6875 -179.6794 -0.0479 -0.3047 -179.9869 -177.6604 2.6574 145.8664 -94.9567 24.8627 -36.7412 82.4358 -157.7448 0.0827 179.7643 -179.5488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456525942 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:6.1402,.4581,1.088;4.7792,1.5703,2.3254;4.5463,-.5545,2.1161;-.6122,1.8882,-1.1448;1.2944,-2.3507,-.5155;-1.9097,.0293,-1.0366;-.9781,-2.0721,-.6251;-4.0367,1.6164,2.2886;-5.9884,1.6145,.9633;-2.0702,-1.292,-.8177;.484,-.1625,-.8357;-3.0828,.8607,-1.278;-.6447,.6715,-1.0143;.3935,-1.5387,-.6553;1.8249,.4532,-.8246;-3.3369,-1.8993,-.7781;-1.0964,-3.4077,-.3982;-3.8772,1.1571,-.0385;2.6864,.2307,.2484;-3.451,-3.2434,-.5519;2.2665,1.2559,-1.8749;-2.3056,-4.0209,-.3545;3.9581,.7844,.2639;3.5331,1.8205,-1.852;4.3875,1.589,-.7863;-3.3109,1.3232,1.2175;-5.2541,1.3168,-.0988;4.8528,.5605,1.4423;-5.3402,1.7515,2.109;-3.7116,.3953,-2.0379;-2.7241,1.7911,-1.7124;-4.2281,-1.3119,-.9227;-.1653,-3.9325,-.2582;2.3453,-.3747,1.0774;-4.4327,-3.696,-.5236;1.6224,1.4302,-2.7272;-2.3611,-5.083,-.1698;3.8605,2.44,-2.6768;5.3746,2.0328,-.7858;-2.2434,1.2113,1.3772;-5.7812,1.1933,-1.0404;-5.9341,1.9958,2.9822; 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5.397064 3.091589 3.578480 1.393747 6.523551 5.936240 6.413068 2.394990 7.394867 0.000000 9.668270 9.414754 8.066547 6.197592 3.971898 4.126258 2.373504 6.462321 6.859862 2.777910 4.785513 5.028643 5.021181 3.679282 6.107379 2.396663 1.356566 5.420470 6.584816 1.398288 7.145705 0.000000 2.355250 2.353976 2.359873 4.908255 4.187074 6.057439 5.772007 8.289085 10.005589 6.466996 3.765048 7.208228 4.778391 4.352975 2.417697 7.842520 6.599986 7.850000 1.387129 8.472511 2.767430 7.918834 0.000000 4.158989 4.366404 4.734233 4.205678 4.918999 5.787626 6.083414 8.630604 9.931077 6.492607 3.776487 6.709744 4.413175 4.751118 2.417176 7.885832 7.132959 7.657695 2.766947 8.724108 1.386863 8.393738 2.394030 0.000000 2.804305 3.136242 3.611593 5.021434 5.016131 6.492260 6.497608 8.967860 10.522382 7.071266 4.278724 7.521818 5.120268 5.074608 2.803259 8.475501 7.429009 8.309646 2.410249 9.211322 2.407190 8.743872 1.390946 1.385406 0.000000 9.491534 8.169299 8.128258 3.630810 6.140824 2.952688 4.512728 1.326671 2.705286 3.538441 4.563290 2.548165 3.537464 5.041824 5.594955 3.790428 5.467697 1.387730 6.172537 4.899414 6.377723 5.660462 7.351072 7.517218 7.959312 0.000000 11.488079 10.325022 10.220285 4.792461 7.517097 3.704327 5.481337 2.696512 1.325104 4.178476 5.971264 2.512503 4.743438 6.352796 7.168289 3.805293 6.300528 1.387410 8.021906 4.924625 7.727728 6.103225 9.234683 8.974452 9.669847 2.347005 0.000000 1.339203 1.343473 1.338343 6.190508 4.997035 7.222066 6.723410 8.991934 10.902871 7.514489 4.979855 8.394322 6.022473 5.356521 3.783997 8.834698 7.384231 8.874776 2.495505 9.348775 4.263392 8.686846 1.496361 3.765846 2.498174 8.202344 10.251622 0.000000 11.598112 10.123304 10.151875 5.741108 8.230110 4.962798 6.412723 1.322728 1.323480 5.340568 6.801145 4.166635 5.741824 7.165332 7.850523 5.067248 7.135377 2.665641 8.378618 5.966497 8.601169 6.971234 9.528837 9.717461 10.150715 2.257523 2.251824 10.284009 0.000000 10.336079 9.618310 9.292537 3.554248 5.909216 2.093725 3.944139 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4.272647 8.233932 0.000000 10.225362 10.073455 8.569969 7.253037 4.576839 5.204803 3.344448 7.330236 7.700506 3.856882 5.722682 6.089040 6.064020 4.514990 6.971393 3.384922 2.111433 6.422943 7.340741 2.172026 8.031398 1.079414 8.634002 9.231919 9.509894 6.623066 7.023585 9.299877 7.796003 5.943530 7.054341 4.274704 2.480487 6.772946 2.518047 8.051700 0.000000 4.826876 5.159612 5.692879 4.759873 5.848622 6.465036 6.926767 9.364792 10.532451 7.249635 4.643617 7.256772 5.117516 5.651227 3.394322 8.616087 7.997361 8.275143 3.849188 9.501248 2.141435 9.228071 3.376151 1.082251 2.139123 8.236601 9.538504 4.635066 10.393802 7.869279 6.686417 9.087308 7.916132 4.930735 10.538653 2.455894 10.079068 0.000000 2.564598 3.201232 3.975101 5.999321 5.994699 7.558973 7.565262 9.909528 11.504470 8.153588 5.361003 8.552471 6.175628 6.130627 3.885513 9.557832 8.463054 9.323159 3.397638 10.285164 3.383797 9.788777 2.160345 2.138499 1.082333 8.941764 10.674911 2.721115 11.102566 9.317122 8.155142 10.169477 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7.240356 6.410463 7.370156 6.961991 8.150506 5.895132 6.448592 4.897449 0.000000 3.902231 3.379249 2.444824 4.470408 2.637367 4.888353 4.141656 7.008102 8.774698 4.988618 2.714418 6.198795 3.899885 2.836753 2.153224 6.271299 4.837830 6.694916 1.081579 6.749139 3.390942 6.124183 2.147188 3.866917 3.403637 6.113821 8.062618 2.699065 8.254379 6.984059 6.313552 7.048029 4.520206 0.000000 11.592267 11.076378 9.980498 6.837279 5.924528 4.555803 3.839270 6.195967 5.834641 3.396689 6.110772 4.863724 5.839060 5.327512 7.571905 2.128212 3.365890 5.006138 8.235493 1.083351 8.498300 2.164913 9.620150 9.848216 10.364538 5.576595 5.170587 10.490291 6.266641 4.454528 5.915417 2.442369 4.303764 7.800965 0.000000 6.019092 5.974079 6.025320 2.637179 4.505277 4.108794 4.888012 7.375437 8.334619 4.978017 2.719066 4.862513 2.864078 3.882129 2.151498 6.299875 6.096275 5.998192 3.389328 7.279500 1.082744 7.196865 3.852515 2.144810 3.392843 6.135360 7.251868 5.351046 8.320951 5.426715 4.327848 6.699098 6.256702 4.288978 8.280239 0.000000 10.328735 10.119344 8.630249 7.294592 4.609957 5.230754 3.359918 7.511137 7.808166 3.872227 5.764026 6.139139 6.095921 4.548255 7.025220 3.397068 2.118233 6.522442 7.383714 2.177953 8.110454 1.081278 8.694022 9.321105 9.593143 6.777983 7.098622 9.357824 7.949982 5.971804 7.087552 4.291311 2.501071 6.801725 2.523878 8.136773 0.000000 4.841793 5.181930 5.722734 4.698364 5.956457 6.456385 6.986412 9.216675 10.447206 7.284253 4.660017 7.208834 5.094138 5.713765 3.410815 8.655740 8.085489 8.194104 3.869393 9.565219 2.148489 9.312527 3.385076 1.084037 2.147053 8.104428 9.470574 4.642658 10.270793 7.848617 6.590851 9.103828 8.012004 4.950936 10.602109 2.465615 10.176448 0.000000 2.544007 3.203552 3.976213 6.026763 6.046174 7.605493 7.625121 9.894098 11.538589 8.217605 5.387199 8.590918 6.206269 6.172869 3.903239 9.627766 8.536272 9.352021 3.408876 10.362583 3.401055 9.867472 2.158231 2.155696 1.083213 8.936285 10.715244 2.704547 11.109737 9.362461 8.161786 10.229396 8.221670 4.296359 11.440115 4.290206 10.611621 2.482503 0.000000 8.562174 7.232132 7.292181 2.955557 5.434228 2.719418 4.145191 2.065410 3.810037 3.416432 3.769445 2.797519 2.877336 4.369558 4.669044 4.052480 5.219444 2.164117 5.243671 5.152196 5.438321 5.672589 6.380034 6.541672 6.965504 1.085334 3.366062 7.264708 3.246736 3.805781 3.128436 4.029212 5.913154 5.082612 5.855574 5.431524 6.657775 7.273909 7.938920 0.000000 12.270282 11.263205 11.128051 5.242544 7.979389 4.062060 5.852318 3.807029 2.068979 4.488248 6.456967 2.748542 5.194553 6.802714 7.693810 3.968924 6.632239 2.159213 8.726814 5.061755 8.081751 6.335023 9.931157 9.372025 10.234145 3.364610 1.086839 11.077835 3.247520 2.447567 3.244214 2.963311 7.675835 8.717881 5.127412 7.522718 7.233876 9.821984 11.247419 4.295524 0.000000 12.485294 10.899911 11.081335 6.686018 9.192012 6.044542 7.434648 2.065680 2.065789 6.402462 7.793421 5.273914 6.756745 8.158212 8.787783 6.101005 8.119030 3.764857 9.318766 6.927162 9.473714 7.922332 10.415749 10.553778 10.999218 3.248813 3.246697 11.152302 1.084934 5.748275 5.715350 5.472347 8.996970 9.035929 7.008425 9.315514 8.698238 11.184044 11.918607 4.122280 4.125213 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:6.391,-.2108,-.6744;5.1596,-1.5734,-1.8334;4.8315,.5691,-1.9751;-.4865,-1.6062,1.4719;1.2404,2.5077,-.0799;-1.8808,.1259,.9401;-1.0399,2.1418,.0738;-3.7546,-2.4567,-1.9126;-5.7944,-2.1921,-.7114;-2.11,1.3605,.4183;.532,.3943,.7319;-3.0168,-.7121,1.366;-.571,-.4387,1.0748;.3724,1.6933,.2368;1.9077,-.1364,.8989;-3.4084,1.8723,.2096;-1.2218,3.3967,-.444;-3.7454,-1.3758,.2227;2.8465,-.0212,-.134;-3.5826,3.1321,-.3124;2.3045,-.754,2.0933;-2.4666,3.9166,-.645;4.1407,-.5073,.0344;3.5992,-1.2421,2.2537;4.5289,-1.124,1.2253;-3.0991,-1.845,-.9197;-5.1226,-1.5788,.2692;5.1188,-.4224,-1.0986;-5.0723,-2.6026,-1.7563;-3.7005,-.1127,1.9676;-2.596,-1.4742,2.0192;-4.2688,1.2701,.4513;-.3064,3.9199,-.6726;2.5652,.4512,-1.0655;-4.5857,3.5108,-.4675;1.5938,-.8486,2.9047;-2.5703,4.911,-1.057;3.886,-1.7116,3.1877;5.538,-1.4987,1.3469;-2.028,-1.7247,-1.0471;-5.7041,-1.2345,1.1205;-5.6085,-3.1001,-2.5576; 0.2792749 0.0869136 0.0774810 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= 1.28D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.94D-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 -4.68249545e+00 2.75806008e+00 1.22825477e+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 0.015643877 -0.000530926 -0.003658718 -0.000010137 0.012954000 0.011714110 -0.003167942 -0.012556100 0.008195077 0.000700799 0.018888101 -0.001989499 0.014501395 -0.011427529 0.002027339 -0.001096484 0.001203117 -0.001675899 0.003311509 -0.001899008 0.000479715 0.005687190 0.001423927 0.011214237 -0.012337682 0.001299254 -0.001111942 -0.007630293 -0.001618012 -0.000679273 0.002949752 0.001444452 -0.000092172 -0.004803524 0.004123975 -0.004908178 0.002431637 -0.009950399 0.000946533 -0.005607632 0.008157566 -0.000632669 0.000227256 0.000233996 0.000249755 -0.005133403 0.001820216 -0.000832690 0.003306755 -0.007922605 0.001477461 0.000175195 0.001264705 -0.001639687 -0.002291326 -0.002770440 0.004796175 -0.004407955 -0.003470027 0.000454181 -0.002410339 0.000856061 -0.004626345 -0.002528621 -0.004492295 0.000733963 -0.000732068 -0.000050826 -0.001059175 0.001110847 0.002592630 -0.003575020 0.005225895 0.002760706 -0.000458010 0.009254903 -0.002202971 -0.003311375 -0.000036317 -0.002130199 -0.010023759 -0.009022077 -0.000003461 -0.012063803 -0.006219590 0.002734292 0.008937055 -0.000249919 -0.000588188 0.000177486 0.001481457 0.000656250 0.000793928 0.000258686 0.000563274 0.000262393 0.001213692 0.001210605 -0.000233739 0.001091730 -0.000943147 0.000405901 -0.001307830 -0.000689332 -0.000001721 -0.001292646 0.000258221 0.000057920 -0.000103311 -0.001280085 0.000253899 0.000508980 0.000728874 -0.001019936 0.001263116 -0.000547434 0.001518617 0.000848894 -0.000186943 -0.001203315 -0.000258885 -0.000076546 -0.000882108 -0.000545585 0.000162249 0.000983290 0.018888101 0.004925056 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42961867199 -1439.42962153508 -0.000002863091 -1439.42962148704 0.000000048044 -1439.42962159276 -0.000000105715 -1439.42962159482 -0.000000002061 -1439.42962159533 -0.000000000516 -1439.42962159524 0.000000000092 -1439.42962159553 -0.000000000285 -1439.42962159538 0.000000000145 -1439.42962160 9 1.433915961105e+03 -8.672759446771e+03 3.146992620289e+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) PT38971.100S Mon Nov 6 08:59:15 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 -0.125758 -0.086734 -0.137614 -0.387664 -0.402432 0.337230 0.114312 -0.155169 -0.156463 -0.173243 0.921444 -1.069640 -0.857837 -0.673171 1.450713 0.075132 0.394207 1.023994 -0.631004 -0.330745 -0.364178 -0.376334 -0.607708 -0.351200 -0.353598 -0.176359 -0.365881 0.978828 0.028392 0.225699 0.254480 0.201111 0.214903 0.163598 0.189558 0.158018 0.185082 0.161815 0.168956 0.192893 0.169542 0.172823 -0.00000 -24.71813 -24.71690 -24.71297 -19.10562 -19.10184 -14.42499 -14.39447 -14.33216 -14.33167 -10.43275 -10.30930 -10.29476 -10.29332 -10.24738 -10.24725 -10.23261 -10.23193 -10.23162 -10.22049 -10.21243 -10.20992 -10.20436 -10.20284 -10.19759 -10.18761 -10.18753 -10.18512 -10.18188 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1.28519 1.30395 1.31654 1.32733 1.33719 1.35272 1.35690 1.36419 1.38035 1.38470 1.39274 1.39430 1.40546 1.40926 1.42412 1.42740 1.43882 1.45138 1.46203 1.46586 1.47181 1.48403 1.48703 1.49378 1.49561 1.49736 1.50892 1.51680 1.52118 1.52892 1.53369 1.53659 1.54030 1.54879 1.55229 1.55836 1.56338 1.57257 1.57806 1.57895 1.58854 1.59478 1.60131 1.60934 1.61855 1.62410 1.63702 1.64266 1.65586 1.66431 1.66988 1.68652 1.69590 1.70839 1.71840 1.71933 1.72167 1.72837 1.74220 1.74786 1.75482 1.76429 1.77283 1.77658 1.77968 1.79133 1.79418 1.79890 1.80526 1.82063 1.82228 1.83079 1.84365 1.84605 1.85161 1.86095 1.87208 1.88104 1.89045 1.91379 1.92419 1.92715 1.93123 1.93957 1.94071 1.95145 1.95567 1.96516 1.97388 1.98437 1.99477 1.99859 2.00861 2.01536 2.01915 2.02461 2.03347 2.05642 2.05841 2.06683 2.07355 2.08512 2.09243 2.10365 2.11318 2.12077 2.12667 2.16028 2.17263 2.17733 2.18075 2.18290 2.19267 2.20562 2.22399 2.24058 2.24750 2.26457 2.28735 2.29721 2.31097 2.32046 2.33410 2.35681 2.36616 2.37430 2.39784 2.40635 2.41372 2.41948 2.43103 2.44523 2.44951 2.45379 2.47437 2.49000 2.49958 2.52198 2.52655 2.54884 2.57838 2.59776 2.61543 2.62735 2.63995 2.65415 2.67232 2.68236 2.68773 2.69563 2.70034 2.70796 2.72086 2.72605 2.73673 2.74510 2.75108 2.75665 2.76272 2.76743 2.77167 2.78156 2.79579 2.79804 2.81201 2.81426 2.81974 2.82450 2.82614 2.83479 2.83771 2.84382 2.86175 2.86482 2.87016 2.87996 2.88375 2.88926 2.89663 2.90080 2.90897 2.92206 2.92573 2.93699 2.93854 2.94227 2.95721 2.96022 2.96567 2.98082 2.98349 2.99499 2.99921 3.01150 3.03489 3.04414 3.05131 3.07143 3.10988 3.11544 3.20179 3.21345 3.23817 3.25769 3.28794 3.29080 3.32220 3.34866 3.35466 3.35872 3.38443 3.38709 3.41404 3.42250 3.44791 3.48264 3.49995 3.50592 3.52523 3.56060 3.57743 3.57902 3.60444 3.61084 3.62171 3.64167 3.66329 3.67381 3.68877 3.71560 3.73164 3.74757 3.75486 3.76199 3.77005 3.77827 3.77940 3.78662 3.79676 3.82434 3.86931 3.87726 3.91031 3.91180 3.92275 3.92979 3.94298 3.95895 3.96434 3.99801 4.02246 4.02920 4.04285 4.10435 4.11548 4.16038 4.16077 4.16823 4.17195 4.19983 4.27616 4.28807 4.37766 4.41606 4.42980 4.48639 4.70454 4.85003 4.89251 4.90352 4.91379 4.92718 4.95357 5.08075 5.11466 5.14120 5.26748 5.27189 5.31080 5.35312 5.80032 5.82207 6.32075 6.35221 6.36760 6.38177 6.39622 6.41184 6.46880 6.71691 6.73578 23.50618 23.63039 23.69186 23.75953 23.80537 23.87420 23.91261 23.93717 23.94216 23.94562 23.95470 23.97010 23.99019 24.03993 24.08150 24.08711 24.10112 24.10845 24.16232 24.18387 35.54936 35.60814 35.61865 35.64313 50.05369 50.07337 66.75395 66.76763 66.81813 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 -0.132268 -0.099158 -0.140132 -0.383511 -0.404950 0.343560 0.107439 -0.159243 -0.157967 -0.156865 0.925906 -1.009304 -0.921695 -0.685350 1.454387 0.111558 0.395849 0.997493 -0.576661 -0.350113 -0.336124 -0.367320 -0.568518 -0.425372 -0.387610 -0.178171 -0.354210 0.950094 0.015791 0.224757 0.253690 0.201817 0.216586 0.169815 0.192232 0.162779 0.187259 0.164132 0.171908 0.197878 0.172724 0.176887 -0.00000 -4.80321166e+00 2.80771864e+00 1.43121523e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.2085 7.1365 3.6378 14.6018 -170.7810 -160.6415 -164.2871 -34.1863 1.9551 -8.8693 -5.5445 4.5951 0.9494 -34.1863 1.9551 -8.8693 -41.4073 111.8817 7.1312 -37.3640 86.2181 104.5337 18.0777 2.4493 -27.9746 1.8904 -13695.0144 -3046.9542 -1480.6981 -718.0637 -3.0665 -384.0830 -122.6083 -120.7851 -47.6160 -2567.0913 -2256.5026 -826.8200 -146.6831 38.3776 -23.6948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.4296216 5.067E-9 7.307E-6 -7.4002815,9.0578577,-1.6575762,24.5168298,4.3511835,-4.049466 C01 [X(C20H13F3N4O2)] -4.563699 -2.693346 -2.2183422 0.000004116 0.000006414 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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:6.2514,.4464,.9644;4.9001,1.441,2.3431;4.7113,-.6944,1.9933;-.6406,1.8808,-1.1083;1.3118,-2.3674,-.4336;-1.931,-.005,-1.0323;-.9825,-2.1107,-.5987;-4.0518,1.7605,2.2394;-6.0349,1.652,.9244;-2.0922,-1.3362,-.8066;.4875,-.1713,-.787;-3.1078,.839,-1.3098;-.6584,.6512,-.9834;.4008,-1.5552,-.5986;1.8291,.4629,-.7742;-3.3589,-1.9569,-.7713;-1.0951,-3.458,-.3795;-3.9108,1.1866,-.0798;2.7439,.1751,.2464;-3.4636,-3.3095,-.5489;2.2173,1.354,-1.7846;-2.3077,-4.0817,-.3512;4.0072,.7615,.2445;3.4806,1.9406,-1.7781;4.3869,1.6503,-.763;-3.3295,1.4256,1.1644;-5.2966,1.3138,-.1383;4.9566,.483,1.3708;-5.3714,1.8602,2.0638;-3.7329,.3501,-2.0574;-2.7205,1.751,-1.7598;-4.2504,-1.3674,-.9099;-.1536,-3.9645,-.2338;2.4687,-.5092,1.0375;-4.4433,-3.7713,-.5239;1.5249,1.5857,-2.5841;-2.3566,-5.1473,-.1742;3.7618,2.6229,-2.5722;5.3718,2.1012,-.756;-2.2568,1.3429,1.307;-5.8297,1.135,-1.0684;-5.9619,2.1338,2.9319; Gaussian 16 GINC-GARGANTA APULGAR Optimization Triflumezopyrim CONF7 octanol 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:6.2514,.4464,.9644;4.9001,1.441,2.3431;4.7113,-.6944,1.9933;-.6406,1.8808,-1.1083;1.3118,-2.3674,-.4336;-1.931,-.005,-1.0323;-.9825,-2.1107,-.5987;-4.0518,1.7605,2.2394;-6.0349,1.652,.9244;-2.0922,-1.3362,-.8066;.4875,-.1713,-.787;-3.1078,.839,-1.3098;-.6584,.6512,-.9834;.4008,-1.5552,-.5986;1.8291,.4629,-.7742;-3.3589,-1.9569,-.7713;-1.0951,-3.458,-.3795;-3.9108,1.1866,-.0798;2.7439,.1751,.2464;-3.4636,-3.3095,-.5489;2.2173,1.354,-1.7846;-2.3077,-4.0817,-.3512;4.0072,.7615,.2445;3.4806,1.9406,-1.7781;4.3869,1.6503,-.763;-3.3295,1.4256,1.1644;-5.2966,1.3138,-.1383;4.9566,.483,1.3708;-5.3714,1.8602,2.0638;-3.7329,.3501,-2.0574;-2.7205,1.751,-1.7598;-4.2504,-1.3674,-.9099;-.1536,-3.9645,-.2338;2.4687,-.5092,1.0375;-4.4433,-3.7713,-.5239;1.525,1.5857,-2.5841;-2.3566,-5.1473,-.1742;3.7618,2.6229,-2.5722;5.3718,2.1012,-.756;-2.2568,1.3429,1.307;-5.8297,1.135,-1.0684;-5.9619,2.1338,2.9319; Optimization Triflumezopyrim CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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/octanol/CONF7/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 1.3576 1.3661 1.3542 1.2361 1.2316 1.3598 1.4745 1.4326 1.369 1.4908 1.3697 1.3377 1.335 1.3375 1.3348 1.4111 1.4241 1.3993 1.484 1.5095 1.0902 1.0883 1.4005 1.402 1.3748 1.0776 1.3639 1.0789 1.3939 1.3929 1.3927 1.0816 1.4041 1.0834 1.3929 1.0827 1.0813 1.3962 1.4992 1.3914 1.084 1.0832 1.0853 1.0868 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 119.8012 123.2266 116.9535 122.7743 120.9422 116.2834 116.5334 116.3119 118.8801 122.7606 118.3587 122.6767 118.7996 118.523 113.7647 109.272 105.8681 110.9178 109.4668 107.2363 117.7051 125.2317 117.0624 116.144 128.6426 115.2134 120.5955 121.0495 118.353 120.342 119.9189 119.7365 121.7491 114.3079 123.943 123.0239 121.0668 115.8968 120.3302 119.7897 119.8797 120.0791 119.4739 120.4466 121.031 119.4166 119.5519 118.5232 119.6171 121.8591 121.0456 119.6792 119.2226 120.4149 119.7968 119.7872 118.8243 120.5052 120.6697 122.3462 116.5606 121.0927 122.6113 116.7953 120.5932 105.7488 106.6724 112.5834 105.9685 112.2259 113.0891 126.2989 116.8398 116.861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 177.6642 -2.6152 -3.9618 175.7588 77.4101 -47.1465 -162.3432 -101.064 134.3794 19.1827 -174.8351 4.8617 3.582 -176.7212 0.4728 -179.2602 -179.4055 0.8615 -178.1812 1.8438 1.7024 -178.2726 -0.3757 179.6959 179.7384 -0.19 -0.166 -179.9023 0.3398 -179.8661 -0.2632 179.5458 -0.1288 -179.9228 179.5111 -1.0786 -0.7669 178.6435 177.3897 -2.2817 -2.2927 178.036 179.2154 -0.8134 -1.1015 178.8698 131.4793 -49.044 -48.2164 131.2604 35.8086 -145.53 159.4762 -21.8624 -82.3886 96.2729 179.2488 -0.5105 -0.2418 179.9989 -179.4655 0.2703 0.0227 179.7585 0.186 179.9523 -179.2254 0.5409 -0.2253 -179.935 179.696 -0.0137 178.5477 -1.7277 -0.1777 179.5468 -178.3484 1.8497 0.4041 -179.3978 0.3886 177.7324 -179.8523 -2.5085 0.3108 -179.9864 -179.4532 0.2497 0.056 179.6875 -179.6794 -0.0479 -0.3047 -179.9869 -177.6604 2.6574 145.8664 -94.9567 24.8627 -36.7412 82.4358 -157.7448 0.0827 179.7643 -179.5488 0.1328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00052 0.00253 0.00318 0.00592 0.00663 0.00754 0.00841 0.01123 0.01329 0.01438 0.01544 0.01581 0.01634 0.01680 0.01702 0.01759 0.01923 0.01978 0.02024 0.02217 0.02286 0.02312 0.02399 0.02594 0.02623 0.02754 0.02885 0.02923 0.03017 0.03115 0.03768 0.03916 0.04452 0.04854 0.04935 0.05931 0.06180 0.09050 0.10793 0.11171 0.11218 0.11741 0.11803 0.12072 0.12197 0.12243 0.12265 0.12365 0.12720 0.12833 0.13545 0.13607 0.13820 0.17117 0.18273 0.18743 0.18852 0.19012 0.19173 0.19429 0.19715 0.20101 0.20870 0.21003 0.21420 0.22492 0.23019 0.23337 0.23761 0.24055 0.24657 0.24748 0.25053 0.26424 0.26982 0.27539 0.29129 0.29679 0.30728 0.30796 0.32556 0.32949 0.33504 0.33839 0.34258 0.34988 0.35194 0.35513 0.35607 0.35728 0.35997 0.36107 0.36222 0.36416 0.36665 0.36883 0.37333 0.38252 0.38439 0.40251 0.41823 0.43164 0.43544 0.43640 0.44806 0.44986 0.46010 0.46497 0.46651 0.47210 0.49335 0.49701 0.49799 0.50454 0.51291 0.52530 0.56733 0.57195 0.70359 0.73476 Angle between quadratic step and forces= 80.62 degrees. 1 2 0.00107896 0.00000092 0.00000083 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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0.00008 0.00010 -0.00001 0.00001 -0.00009 -0.00013 -0.00000 -0.00004 0.00003 0.00001 0.00008 0.00005 -0.00008 -0.00000 -0.00011 -0.00003 -0.00008 -0.00010 -0.00002 -0.00005 0.00008 0.00007 0.00002 0.00001 0.00003 -0.00013 0.00001 -0.00015 0.00009 0.00001 0.00011 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00009 0.00013 0.00008 0.00235 0.00249 0.00236 0.00219 0.00233 0.00220 0.00003 0.00008 0.00003 0.00008 2.56553 2.58159 2.55913 2.33593 2.32744 2.56967 2.78635 2.70732 2.58712 2.81711 2.58837 2.52795 2.52271 2.52750 2.52241 2.66656 2.69117 2.64417 2.80443 2.85255 2.06022 2.05662 2.64655 2.64931 2.59795 2.03646 2.57733 2.03886 2.63407 2.63211 2.63194 2.04389 2.65339 2.04724 2.63219 2.04608 2.04332 2.63832 2.83301 2.62943 2.04853 2.04696 2.05099 2.05383 2.05023 2.09096 2.15068 2.04122 2.14280 2.11084 2.02954 2.03390 2.03003 2.07485 2.14259 2.06574 2.14115 2.07345 2.06858 1.98562 1.90716 1.84772 1.93588 1.91050 1.87166 2.05436 2.18570 2.04311 2.02709 2.24524 2.01085 2.10470 2.11275 2.06570 2.10037 2.09298 2.08980 2.12491 1.99503 2.16324 2.14715 2.11302 2.02279 2.10013 2.09074 2.09231 2.09578 2.08522 2.10218 2.11237 2.08419 2.08662 2.06862 2.08771 2.12684 2.11263 2.08864 2.08099 2.10163 2.09087 2.09067 2.07389 2.10319 2.10609 2.13534 2.03436 2.11347 2.13997 2.03844 2.10477 1.84571 1.86177 1.96503 1.84943 1.95873 1.97370 2.20433 2.03923 2.03962 3.10017 -0.04626 -0.06983 3.06692 1.35131 -0.82265 -2.83323 -1.76362 2.34561 0.33502 -3.05122 0.08512 0.06271 -3.08413 0.00867 -3.12830 -3.13101 0.01521 -3.10964 0.03243 0.03012 -3.11100 -0.00662 3.13625 3.13677 -0.00354 -0.00291 -3.13987 0.00598 -3.13927 -0.00458 3.13368 -0.00229 -3.14023 3.13286 -0.01907 -0.01355 3.11771 3.09653 -0.03937 -0.03965 3.10763 3.12726 -0.01488 -0.01972 3.12132 2.29419 -0.85644 -0.84222 2.29033 0.62543 -2.53958 2.78388 -0.38113 -1.43745 1.68072 3.12857 -0.00881 -0.00423 3.14158 -3.13236 0.00459 0.00040 3.13734 0.00328 3.14077 -3.12800 0.00949 -0.00401 -3.14046 3.13618 -0.00027 3.11617 -0.03026 -0.00313 3.13364 -3.11269 0.03235 0.00708 -3.13107 0.00681 3.10188 -3.13900 -0.04393 0.00551 -3.14134 -3.13193 0.00439 0.00097 3.13613 -3.13597 -0.00081 -0.00536 -3.14145 -3.10063 0.04646 2.54820 -1.65482 0.43629 -0.63906 1.44110 -2.75097 0.00147 3.13756 -3.13369 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.006743 0.001079 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.568373e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2652.4661261731 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 -0.0457324473 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.171703 0.000000 2.175302 2.172084 0.000000 7.338537 6.542555 6.700378 0.000000 5.854209 5.923677 4.499513 4.723847 0.000000 8.434634 7.755520 7.331464 2.286281 4.056548 0.000000 7.830220 7.474905 6.414415 4.038392 2.314569 2.349813 0.000000 10.464697 8.958213 9.103853 4.780998 7.276908 4.280032 5.697517 0.000000 12.345439 11.028676 11.051250 5.769136 8.483770 4.839032 6.481067 2.381940 0.000000 8.713756 8.156286 7.385042 3.542201 3.576243 1.359813 1.369039 4.765308 5.241294 0.000000 6.055726 5.645166 5.083722 2.363738 2.372156 2.436615 2.440793 5.787606 6.985367 2.830527 0.000000 9.639590 8.822282 8.625587 2.685727 5.530071 1.474471 3.704426 3.786462 3.771044 2.452773 3.770986 0.000000 7.182029 6.525785 6.285300 1.236118 3.646342 1.432632 2.807265 4.809567 5.792073 2.456922 1.424139 2.478192 0.000000 6.377983 6.154187 5.102877 3.626340 1.231612 2.833504 1.490753 6.234931 7.350139 2.511219 1.399261 4.306766 2.477470 0.000000 4.751868 4.483888 4.160024 2.867301 2.897312 3.797870 3.815675 6.734269 8.132748 4.314383 1.484006 4.980072 2.503344 2.478572 0.000000 10.057208 9.458149 8.623581 4.714929 4.700893 2.432476 2.387606 4.833590 4.802120 1.411092 4.240674 2.858258 3.760258 3.785109 5.724570 0.000000 8.427468 8.207047 6.854391 5.407504 2.643028 3.612288 1.369713 6.544790 7.225956 2.383007 3.670562 4.835355 4.176223 2.430394 4.907191 2.744440 0.000000 10.242507 9.141469 9.065129 3.497699 6.327051 2.499309 4.440250 2.393280 2.395194 3.193763 4.657141 1.509511 3.417758 5.135800 5.826822 3.265582 5.439701 0.000000 3.590487 3.263093 2.770965 4.024938 2.996265 4.850029 4.452591 7.257302 8.928034 5.175000 2.505870 6.091443 3.648965 3.032798 1.400513 6.544157 5.322545 6.739072 0.000000 10.525144 10.044009 8.951595 5.934767 4.868822 3.674558 2.755964 5.815953 5.779129 2.416850 5.051325 4.232631 4.872845 4.244305 6.503408 1.374779 2.379201 4.542522 7.162982 0.000000 4.965342 4.923646 4.968709 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0.2792749 0.0869136 0.0774810 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= 1.28D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.94D-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 -1439.42962159522 -1439.42962160 1 1.433915960809e+03 -8.672759445884e+03 3.146992619697e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 730000000 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= 4.10D+02 7.59D+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= 7.52D+01 1.66D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 7.05D-01 1.04D-01. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.58D-03 6.00D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 1.01D-05 1.97D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 2.22D-08 1.14D-05. 70 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 4.74D-11 5.35D-07. 5 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 8.99D-14 3.13D-08. 3 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.58D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 834 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.31 Bohr**3. 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1.75482 1.76429 1.77283 1.77658 1.77968 1.79133 1.79418 1.79890 1.80526 1.82063 1.82228 1.83079 1.84365 1.84605 1.85161 1.86095 1.87208 1.88104 1.89045 1.91379 1.92419 1.92715 1.93123 1.93957 1.94071 1.95145 1.95567 1.96516 1.97388 1.98437 1.99477 1.99859 2.00861 2.01536 2.01915 2.02461 2.03347 2.05642 2.05841 2.06683 2.07355 2.08512 2.09243 2.10365 2.11318 2.12077 2.12667 2.16028 2.17263 2.17733 2.18075 2.18290 2.19267 2.20562 2.22399 2.24058 2.24750 2.26457 2.28735 2.29721 2.31097 2.32046 2.33410 2.35681 2.36616 2.37430 2.39784 2.40635 2.41372 2.41948 2.43103 2.44523 2.44951 2.45379 2.47437 2.49000 2.49958 2.52198 2.52655 2.54884 2.57838 2.59776 2.61543 2.62735 2.63995 2.65415 2.67232 2.68236 2.68773 2.69563 2.70034 2.70796 2.72086 2.72605 2.73673 2.74510 2.75108 2.75665 2.76272 2.76743 2.77167 2.78156 2.79579 2.79804 2.81201 2.81426 2.81974 2.82450 2.82614 2.83479 2.83771 2.84382 2.86175 2.86482 2.87016 2.87996 2.88375 2.88926 2.89663 2.90080 2.90897 2.92206 2.92573 2.93699 2.93854 2.94227 2.95721 2.96022 2.96567 2.98082 2.98349 2.99499 2.99921 3.01150 3.03489 3.04414 3.05131 3.07143 3.10988 3.11544 3.20179 3.21345 3.23817 3.25769 3.28794 3.29080 3.32220 3.34866 3.35466 3.35872 3.38443 3.38709 3.41404 3.42250 3.44791 3.48264 3.49995 3.50592 3.52523 3.56060 3.57743 3.57902 3.60444 3.61084 3.62171 3.64167 3.66329 3.67381 3.68877 3.71560 3.73164 3.74757 3.75486 3.76199 3.77005 3.77827 3.77940 3.78662 3.79676 3.82434 3.86931 3.87726 3.91031 3.91180 3.92275 3.92979 3.94298 3.95895 3.96434 3.99801 4.02246 4.02920 4.04285 4.10435 4.11548 4.16038 4.16077 4.16823 4.17195 4.19983 4.27616 4.28807 4.37766 4.41606 4.42979 4.48639 4.70454 4.85003 4.89251 4.90352 4.91379 4.92718 4.95357 5.08075 5.11466 5.14120 5.26748 5.27189 5.31081 5.35312 5.80032 5.82207 6.32075 6.35221 6.36760 6.38177 6.39622 6.41184 6.46880 6.71691 6.73578 23.50618 23.63039 23.69186 23.75953 23.80537 23.87420 23.91261 23.93717 23.94216 23.94562 23.95470 23.97010 23.99019 24.03993 24.08150 24.08711 24.10112 24.10845 24.16232 24.18387 35.54936 35.60814 35.61865 35.64313 50.05369 50.07337 66.75395 66.76763 66.81813 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 -0.132268 -0.099158 -0.140132 -0.383511 -0.404950 0.343560 0.107439 -0.159244 -0.157967 -0.156865 0.925906 -1.009304 -0.921695 -0.685350 1.454387 0.111558 0.395849 0.997493 -0.576661 -0.350113 -0.336124 -0.367320 -0.568518 -0.425372 -0.387610 -0.178171 -0.354210 0.950094 0.015791 0.224757 0.253690 0.201818 0.216586 0.169815 0.192232 0.162779 0.187259 0.164132 0.171908 0.197878 0.172724 0.176887 -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 -0.132268 -0.099158 -0.140132 -0.383511 -0.404950 0.343560 0.107439 -0.159244 -0.157967 -0.156865 0.925906 -0.530857 -0.921695 -0.685350 1.454387 0.313375 0.612435 0.997493 -0.406846 -0.157882 -0.173345 -0.180061 -0.568518 -0.261240 -0.215702 0.019707 -0.181486 0.950094 0.192678 0.00000 -4.80321140e+00 2.80771797e+00 1.43121534e+00 4.64892810e+02 -3.36164191e+01 3.76949668e+02 7.80617846e+00 -5.05681930e+01 3.02098516e+02 -11.1258 -0.0005 0.0002 0.0008 3.7470 12.3529 15.5616 21.3960 24.3346 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 15.3135 20.9733 24.0472 35.9697 41.3773 48.5457 69.8364 87.3491 103.8865 119.6821 132.6535 173.9244 195.9587 205.1273 221.3418 254.8451 275.0343 311.1430 327.0297 331.0441 348.2220 378.9803 391.1076 410.8708 417.2460 421.7994 434.3833 451.7396 461.1797 468.8728 524.8573 540.3834 554.9673 562.0475 573.7373 633.7409 641.6261 651.3376 660.3847 685.6362 690.3282 706.4878 713.4399 718.2262 741.1623 744.8924 765.5875 767.1583 780.3228 810.0191 828.8919 851.2368 864.5002 870.4477 911.1226 929.0871 940.1152 952.0829 991.9206 1000.6306 1003.8414 1011.2432 1015.1482 1019.3204 1037.9052 1039.8965 1063.2452 1072.2280 1075.0407 1085.8106 1088.9939 1103.3274 1130.2526 1133.5135 1164.9016 1194.6187 1203.7654 1209.1973 1210.7469 1231.1826 1257.4835 1278.4711 1298.6535 1303.4447 1317.6337 1341.4738 1346.7244 1356.5374 1372.0128 1387.1128 1399.8472 1426.4222 1453.9662 1455.9555 1464.3124 1470.1333 1477.3675 1519.7234 1534.9803 1586.2637 1605.2213 1619.7154 1623.8441 1630.4466 1643.2907 1663.7487 1701.4294 3086.2755 3131.6031 3154.6124 3175.2144 3177.4225 3180.3873 3196.1982 3200.3580 3202.0224 3210.9016 3221.7482 3251.0091 3256.8520 16.3471 9.0137 6.9187 6.5120 8.3247 6.2817 6.3791 6.1755 5.8136 7.3424 7.2671 5.7426 5.1806 5.6505 8.0674 5.5769 5.7589 4.2376 6.0266 5.8108 7.5473 7.3168 4.1967 4.1164 4.0980 4.1019 5.0687 4.6735 7.1758 5.4787 6.3023 3.5327 6.6656 9.0166 10.2544 7.1342 7.4230 7.6212 8.4570 8.0376 6.6605 3.9173 2.1989 4.7930 2.2950 6.2594 6.0237 6.2892 1.6419 1.9232 4.2348 4.4740 1.4236 3.5699 2.5764 1.6277 1.4997 2.3899 1.3254 1.3773 1.3578 1.6031 6.1615 1.3367 4.8455 7.0957 4.2667 5.0831 5.0739 2.1839 4.4989 2.7259 2.1264 4.1660 1.8462 1.3108 1.1353 2.1352 1.8157 4.3354 2.2933 1.9757 3.0303 2.3302 4.0234 5.4675 2.4388 1.6184 1.6083 2.8297 1.3620 2.3934 2.0750 1.5374 3.4459 1.9401 1.8562 2.5596 3.5307 6.7936 5.1816 6.0473 4.6459 8.2246 5.6462 5.9172 10.7433 1.0631 1.1021 1.0922 1.0905 1.0884 1.0941 1.0918 1.0917 1.0965 1.0919 1.0943 1.0951 1.0931 0.0023 0.0023 0.0024 0.0050 0.0084 0.0087 0.0183 0.0278 0.0370 0.0620 0.0753 0.1023 0.1172 0.1401 0.2329 0.2134 0.2567 0.2417 0.3798 0.3752 0.5392 0.6192 0.3782 0.4094 0.4203 0.4300 0.5635 0.5619 0.8992 0.7096 1.0229 0.6078 1.2095 1.6782 1.9888 1.6882 1.8005 1.9050 2.1730 2.2262 1.8701 1.1520 0.6594 1.4567 0.7428 2.0463 2.0802 2.1808 0.5890 0.7435 1.7143 1.9101 0.6268 1.5937 1.2602 0.8278 0.7809 1.2764 0.7684 0.8125 0.8061 0.9659 3.7411 0.8183 3.0754 4.5209 2.8419 3.4431 3.4550 1.5170 3.1435 1.9551 1.6005 3.1537 1.4761 1.1022 0.9692 1.8395 1.5682 3.8719 2.1365 1.9026 3.0111 2.3326 4.1156 5.7970 2.6060 1.7547 1.7837 3.2078 1.5725 2.8692 2.5845 1.9202 4.3533 2.4705 2.3870 3.4830 4.9014 10.0717 7.8665 9.3474 7.2178 12.8819 8.9833 9.6503 18.3238 5.9661 6.3678 6.4036 6.4775 6.4743 6.5203 6.5717 6.5879 6.6238 6.6326 6.6925 6.8196 6.8316 0.1983 0.7570 0.8112 6.5475 0.2720 1.5358 5.4508 2.8355 0.6169 7.9065 1.2794 1.9196 0.4109 0.8720 3.3217 7.8597 4.1338 9.8761 8.1060 9.1290 4.3286 2.5389 6.6381 0.3374 2.8943 8.6142 38.8299 2.4130 10.4121 6.4039 11.8304 9.0337 51.6541 37.5382 7.9851 4.1254 30.8727 7.3049 15.2955 10.2945 5.6242 8.8447 47.3785 31.0397 44.4030 9.5395 46.8691 43.9612 65.5885 65.5314 16.3553 45.0022 2.1494 19.2388 17.9029 47.0435 21.7846 48.6769 0.9657 0.1166 1.9826 1.2966 5.8927 0.1856 183.4911 233.8225 6.1320 37.1909 275.7564 29.9185 155.9150 178.9148 80.5170 9.1597 40.7967 77.3264 0.3588 139.6502 173.4527 10.4692 4.5502 55.3096 157.7744 226.9796 54.9195 109.2577 92.7292 3.3771 22.8046 272.9803 66.0993 55.8795 106.4229 59.3239 141.7106 25.5500 14.5134 55.1098 50.6435 619.8377 251.8984 587.6972 30.8285 1404.1786 100.6147 159.3127 369.6584 17.6563 17.2100 19.2363 20.3841 7.7932 8.5135 4.1577 1.5733 7.4098 0.4857 1.3183 30.7249 0.2253 -0.04 0.49 0.05 0.46 -0.17 0.31 -0.19 -0.31 -0.25 -0.00 -0.04 -0.04 -0.01 -0.04 -0.06 -0.00 -0.03 -0.00 -0.00 -0.02 0.00 -0.09 0.11 -0.05 -0.05 0.05 0.02 -0.00 -0.01 0.03 -0.00 -0.04 -0.04 -0.00 -0.03 0.00 -0.00 -0.04 -0.03 -0.00 -0.04 -0.04 -0.00 -0.04 -0.04 -0.00 0.01 0.09 -0.01 -0.02 0.02 -0.03 0.02 -0.01 0.00 -0.03 -0.04 -0.00 0.02 0.11 -0.00 -0.02 -0.03 -0.01 0.00 0.07 0.01 -0.01 -0.03 0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.06 0.07 -0.04 -0.03 0.01 0.02 0.05 0.00 0.01 -0.08 0.10 -0.02 0.02 -0.04 0.03 0.01 -0.05 -0.03 -0.00 0.02 0.12 -0.01 -0.03 -0.01 -0.00 -0.05 -0.04 -0.01 0.03 0.15 -0.01 -0.02 -0.04 -0.01 0.01 0.08 0.00 0.01 -0.02 0.02 0.03 -0.00 -0.07 0.07 -0.07 -0.01 -0.03 0.06 -0.10 0.13 -0.03 -0.10 0.02 -0.12 -0.07 -0.14 0.02 -0.17 -0.16 -0.14 -0.03 0.05 0.01 0.02 0.12 0.23 -0.01 0.06 -0.01 0.01 0.09 0.10 0.19 -0.19 0.04 0.11 -0.07 -0.13 0.00 0.06 0.00 -0.01 0.07 0.08 -0.02 0.05 -0.04 -0.02 0.06 0.03 0.01 0.09 0.15 -0.02 0.04 0.05 0.01 0.04 -0.08 0.03 0.11 0.14 0.05 -0.02 -0.05 -0.06 0.00 0.01 0.02 0.06 -0.04 0.01 0.05 0.04 0.03 0.10 0.08 -0.07 -0.03 -0.04 0.00 0.01 -0.00 -0.04 -0.02 -0.04 0.13 -0.12 0.04 0.05 0.00 -0.13 -0.10 -0.08 -0.07 0.18 -0.16 -0.04 -0.07 0.06 -0.10 -0.05 0.09 0.02 0.00 0.01 -0.18 0.03 0.13 0.22 -0.08 -0.00 0.01 0.02 0.04 -0.11 0.03 0.08 0.07 0.04 0.11 0.11 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oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triflumezopyrim CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 2652.4661261731 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 -0.0457324473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171703 0.000000 2.175302 2.172084 0.000000 7.338537 6.542555 6.700378 0.000000 5.854209 5.923677 4.499513 4.723847 0.000000 8.434634 7.755520 7.331464 2.286281 4.056548 0.000000 7.830220 7.474905 6.414415 4.038392 2.314569 2.349813 0.000000 10.464697 8.958213 9.103853 4.780998 7.276908 4.280032 5.697517 0.000000 12.345439 11.028676 11.051250 5.769136 8.483770 4.839032 6.481067 2.381940 0.000000 8.713756 8.156286 7.385042 3.542201 3.576243 1.359813 1.369039 4.765308 5.241294 0.000000 6.055726 5.645166 5.083722 2.363738 2.372156 2.436615 2.440793 5.787606 6.985367 2.830527 0.000000 9.639590 8.822282 8.625587 2.685727 5.530071 1.474471 3.704426 3.786462 3.771044 2.452773 3.770986 0.000000 7.182029 6.525785 6.285300 1.236118 3.646342 1.432632 2.807265 4.809567 5.792073 2.456922 1.424139 2.478192 0.000000 6.377983 6.154187 5.102877 3.626340 1.231612 2.833504 1.490753 6.234931 7.350139 2.511219 1.399261 4.306766 2.477470 0.000000 4.751868 4.483888 4.160024 2.867301 2.897312 3.797870 3.815675 6.734269 8.132748 4.314383 1.484006 4.980072 2.503344 2.478572 0.000000 10.057208 9.458149 8.623581 4.714929 4.700893 2.432476 2.387606 4.833590 4.802120 1.411092 4.240674 2.858258 3.760258 3.785109 5.724570 0.000000 8.427468 8.207047 6.854391 5.407504 2.643028 3.612288 1.369713 6.544790 7.225956 2.383007 3.670562 4.835355 4.176223 2.430394 4.907191 2.744440 0.000000 10.242507 9.141469 9.065129 3.497699 6.327051 2.499309 4.440250 2.393280 2.395194 3.193763 4.657141 1.509511 3.417758 5.135800 5.826822 3.265582 5.439701 0.000000 3.590487 3.263093 2.770965 4.024938 2.996265 4.850029 4.452591 7.257302 8.928034 5.175000 2.505870 6.091443 3.648965 3.032798 1.400513 6.544157 5.322545 6.739072 0.000000 10.525144 10.044009 8.951595 5.934767 4.868822 3.674558 2.755964 5.815953 5.779129 2.416850 5.051325 4.232631 4.872845 4.244305 6.503408 1.374779 2.379201 4.542522 7.162982 0.000000 4.965342 4.923646 4.968709 2.983708 4.061248 4.429572 4.863014 7.460509 8.690595 5.173466 2.512757 5.370977 3.066847 3.628904 1.401961 6.563726 6.008458 6.362993 2.406625 7.453015 0.000000 9.772053 9.471628 8.138630 6.237307 4.005789 4.150371 2.387936 6.624561 6.956627 2.791350 4.826376 5.076617 5.051706 3.712250 6.159981 2.407601 1.363867 5.513467 6.632967 1.404121 7.216410 0.000000 2.377823 2.379752 2.381943 4.968444 4.185084 6.122115 5.818757 8.362187 10.104465 6.535088 3.784502 7.283240 4.825746 4.368471 2.423046 7.917155 6.650358 7.936043 1.392740 8.544902 2.769803 7.980553 0.000000 4.175080 4.387344 4.762485 4.175762 5.007040 5.798920 6.141957 8.538787 9.896112 6.537367 3.794933 6.696314 4.407496 4.805888 2.432905 7.936207 7.213781 7.621427 2.785386 8.791864 1.392907 8.474007 2.399687 0.000000 2.812434 3.155144 3.633195 5.044646 5.070218 6.536728 6.557684 8.957612 10.557564 7.134396 4.304012 7.558326 5.148027 5.117711 2.820040 8.544589 7.503001 8.338688 2.427877 9.288507 2.416325 8.822899 1.396153 1.391423 0.000000 9.632935 8.313594 8.356828 3.550009 6.203412 2.971137 4.595873 1.337741 2.725459 3.611560 4.574659 2.552442 3.513864 5.090049 5.594262 3.897292 5.588023 1.393888 6.268456 5.037268 6.282387 5.802703 7.423950 7.436515 7.956667 0.000000 11.632950 10.495043 10.427616 4.789642 7.570304 3.723634 5.527207 2.720741 1.337480 4.211593 6.006842 2.527590 4.760881 6.395588 7.204410 3.853884 6.362468 1.392872 8.129895 4.990280 7.692231 6.171717 9.328064 8.951085 9.709482 2.361976 0.000000 1.357650 1.366115 1.354178 6.279236 4.966408 7.311103 6.773442 9.139904 11.062509 7.598383 5.005698 8.505711 6.090860 5.365412 3.792482 8.926897 7.430902 9.012741 2.500994 9.432273 4.268347 8.750515 1.499184 3.770809 2.498101 8.342088 10.396897 0.000000 11.760036 10.283855 10.401573 5.695894 8.293066 4.990066 6.489904 1.334957 1.334818 5.404581 6.825008 4.189028 5.741006 7.216085 7.864701 5.163111 7.248435 2.679923 8.485395 6.098425 8.523764 7.108044 9.616454 9.650173 10.161691 2.273144 2.270083 10.442437 0.000000 10.432050 9.751051 9.423613 3.578548 5.955760 2.103274 3.968360 4.533581 3.985641 2.664643 4.438220 1.090220 3.270594 4.779758 5.709201 2.667605 4.927028 2.154606 6.876614 3.967498 6.040453 4.958188 8.085635 7.392076 8.324514 3.420421 2.656450 9.342259 4.684987 0.000000 9.466683 8.660391 8.677400 2.183339 5.914362 2.058161 4.391048 4.214992 4.266212 3.291567 3.864310 1.088320 2.462650 4.692734 4.829991 3.890155 5.628633 2.134958 6.030603 5.256193 4.953747 6.014605 7.089287 6.204013 7.177631 3.004621 3.075232 8.387235 4.653964 1.753903 0.000000 10.820818 10.109374 9.444212 4.860069 5.671375 2.692661 3.365688 4.443111 3.958031 2.160886 4.888022 2.516592 4.120910 4.665369 6.350410 1.077644 3.822005 2.706862 7.255087 2.126274 7.071148 3.384315 8.605346 8.453670 9.150432 3.598788 2.979702 9.664012 4.529526 2.129411 3.575959 0.000000 7.868700 7.835822 6.270691 5.930378 2.176705 4.412983 2.063207 7.354483 8.214366 3.315686 3.886506 5.740899 4.703266 2.499072 4.881091 3.820119 1.078917 6.377560 5.075671 3.388837 6.025943 2.160432 6.314750 7.103701 7.240356 6.410463 7.370156 6.961991 8.150506 5.895132 6.448592 4.897449 0.000000 3.902231 3.379249 2.444824 4.470408 2.637367 4.888353 4.141656 7.008102 8.774698 4.988618 2.714418 6.198795 3.899885 2.836753 2.153224 6.271299 4.837830 6.694916 1.081579 6.749139 3.390942 6.124183 2.147188 3.866917 3.403637 6.113821 8.062618 2.699065 8.254379 6.984059 6.313552 7.048029 4.520206 0.000000 11.592267 11.076378 9.980498 6.837279 5.924528 4.555803 3.839270 6.195967 5.834641 3.396689 6.110772 4.863724 5.839060 5.327512 7.571905 2.128212 3.365890 5.006138 8.235493 1.083351 8.498300 2.164913 9.620150 9.848216 10.364538 5.576595 5.170587 10.490291 6.266641 4.454528 5.915417 2.442369 4.303764 7.800965 0.000000 6.019092 5.974079 6.025320 2.637179 4.505277 4.108794 4.888012 7.375437 8.334619 4.978017 2.719066 4.862513 2.864078 3.882129 2.151498 6.299875 6.096275 5.998192 3.389328 7.279500 1.082744 7.196865 3.852515 2.144810 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2.155696 1.083213 8.936285 10.715244 2.704547 11.109737 9.362461 8.161786 10.229396 8.221670 4.296359 11.440115 4.290206 10.611621 2.482503 0.000000 8.562174 7.232132 7.292181 2.955557 5.434228 2.719418 4.145191 2.065410 3.810037 3.416432 3.769445 2.797519 2.877336 4.369558 4.669044 4.052480 5.219444 2.164117 5.243671 5.152196 5.438321 5.672589 6.380034 6.541672 6.965504 1.085334 3.366062 7.264708 3.246736 3.805781 3.128436 4.029212 5.913154 5.082612 5.855574 5.431524 6.657775 7.273909 7.938920 0.000000 12.270282 11.263205 11.128051 5.242544 7.979389 4.062060 5.852318 3.807029 2.068979 4.488248 6.456967 2.748542 5.194553 6.802714 7.693810 3.968924 6.632239 2.159213 8.726814 5.061755 8.081751 6.335023 9.931157 9.372025 10.234145 3.364610 1.086839 11.077835 3.247520 2.447567 3.244214 2.963311 7.675835 8.717881 5.127412 7.522718 7.233876 9.821984 11.247419 4.295524 0.000000 12.485294 10.899911 11.081335 6.686018 9.192012 6.044542 7.434648 2.065680 2.065789 6.402462 7.793421 5.273914 6.756745 8.158212 8.787783 6.101005 8.119030 3.764857 9.318766 6.927162 9.473714 7.922332 10.415749 10.553778 10.999218 3.248813 3.246697 11.152302 1.084934 5.748275 5.715350 5.472347 8.996970 9.035929 7.008425 9.315514 8.698238 11.184044 11.918607 4.122280 4.125213 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 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0.2792749 0.0869136 0.0774810 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= 1.28D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.94D-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 -1439.42962159540 -1439.42962159521 0.000000000186 -1439.42962160 2 1.433915961047e+03 -8.672759447169e+03 3.146992620745e+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. PT586.700S Mon Nov 6 10:39:48 2023 -24.71813 -24.71690 -24.71297 -19.10562 -19.10184 -14.42499 -14.39447 -14.33216 -14.33167 -10.43275 -10.30930 -10.29476 -10.29332 -10.24738 -10.24725 -10.23261 -10.23193 -10.23162 -10.22049 -10.21243 -10.20992 -10.20436 -10.20284 -10.19759 -10.18761 -10.18753 -10.18512 -10.18188 -10.18108 -1.32030 -1.23493 -1.22925 -1.07880 -1.05566 -1.02233 -1.00133 -0.96664 -0.90320 -0.88045 -0.85994 -0.83315 -0.81373 -0.80007 -0.78392 -0.75541 -0.73152 -0.71009 -0.68824 -0.68058 -0.67213 -0.65994 -0.64661 -0.63512 -0.62460 -0.59939 -0.59590 -0.58302 -0.57779 -0.55183 -0.54550 -0.54202 -0.53376 -0.50841 -0.50510 -0.50384 -0.49234 -0.48533 -0.48160 -0.47920 -0.46891 -0.46639 -0.46108 -0.45715 -0.44527 -0.44126 -0.44031 -0.43741 -0.43035 -0.42609 -0.42388 -0.41978 -0.41807 -0.41516 -0.41135 -0.40902 -0.40138 -0.39219 -0.37909 -0.36400 -0.35888 -0.34835 -0.33166 -0.33003 -0.31816 -0.30143 -0.29048 -0.28254 -0.27550 -0.27019 -0.26806 -0.26263 -0.22230 -0.08634 -0.05902 -0.04818 -0.04383 -0.03466 -0.02367 -0.01156 -0.00149 0.01083 0.01491 0.01905 0.02332 0.03026 0.03137 0.03590 0.04168 0.04520 0.04702 0.04893 0.05204 0.05638 0.05895 0.06258 0.06579 0.06757 0.07114 0.07528 0.07762 0.08355 0.08678 0.08783 0.09218 0.09971 0.10196 0.10339 0.10633 0.10732 0.10959 0.11279 0.11576 0.12033 0.12131 0.12521 0.12876 0.13317 0.13447 0.13774 0.13863 0.14235 0.14355 0.14726 0.14858 0.14980 0.15395 0.15824 0.16266 0.16350 0.16461 0.16589 0.16946 0.17189 0.17676 0.17754 0.18031 0.18241 0.18417 0.18877 0.19070 0.19237 0.19473 0.19751 0.20014 0.20176 0.20440 0.20758 0.20879 0.21338 0.21548 0.21763 0.22064 0.22183 0.22322 0.22645 0.22796 0.22981 0.23147 0.23440 0.23677 0.23972 0.24024 0.24105 0.24403 0.24769 0.25337 0.25396 0.25578 0.25892 0.26171 0.26390 0.26650 0.26671 0.26744 0.27068 0.27209 0.27815 0.27857 0.28115 0.28429 0.28565 0.28988 0.29188 0.29598 0.30021 0.30240 0.30689 0.30758 0.30985 0.31314 0.31708 0.31912 0.32722 0.32899 0.33283 0.33527 0.33727 0.33987 0.34280 0.34621 0.34707 0.35071 0.35619 0.35805 0.35954 0.36236 0.36832 0.37438 0.37583 0.37776 0.38220 0.38722 0.39059 0.39439 0.39608 0.40115 0.40149 0.40857 0.41482 0.41766 0.42424 0.42710 0.43107 0.44021 0.45025 0.45555 0.46103 0.47066 0.47625 0.47995 0.49087 0.49501 0.49915 0.50591 0.51074 0.51360 0.52202 0.52867 0.53284 0.53838 0.54022 0.54739 0.55118 0.56294 0.56774 0.57116 0.57696 0.58242 0.58589 0.59441 0.59934 0.60176 0.60879 0.61262 0.62193 0.62652 0.62826 0.63132 0.63784 0.63849 0.64747 0.64869 0.65215 0.65863 0.65991 0.66334 0.67010 0.67587 0.68429 0.69355 0.69567 0.70164 0.70245 0.71126 0.71226 0.71488 0.71816 0.71878 0.72306 0.72707 0.73377 0.74144 0.74388 0.74772 0.75265 0.75765 0.76369 0.76601 0.76995 0.77660 0.78086 0.78465 0.79160 0.79762 0.80145 0.81094 0.81902 0.82169 0.83046 0.83966 0.84975 0.85282 0.85618 0.86571 0.86743 0.87693 0.88153 0.88423 0.89164 0.89833 0.90218 0.90884 0.92024 0.92918 0.93022 0.93961 0.94589 0.94715 0.94977 0.95269 0.95975 0.96719 0.96907 0.97687 0.99262 0.99471 0.99963 1.00996 1.01956 1.02461 1.03622 1.04087 1.04985 1.05100 1.06050 1.06427 1.06578 1.07675 1.08082 1.08535 1.08850 1.09745 1.10545 1.10693 1.11281 1.12612 1.13416 1.14602 1.15053 1.15607 1.16592 1.16976 1.17596 1.18194 1.20666 1.21265 1.22983 1.23049 1.25483 1.25805 1.27181 1.28005 1.28519 1.30395 1.31654 1.32733 1.33719 1.35272 1.35690 1.36419 1.38035 1.38470 1.39274 1.39430 1.40546 1.40926 1.42412 1.42740 1.43882 1.45138 1.46203 1.46586 1.47181 1.48403 1.48703 1.49378 1.49561 1.49736 1.50892 1.51680 1.52118 1.52892 1.53369 1.53659 1.54030 1.54879 1.55229 1.55836 1.56338 1.57257 1.57806 1.57895 1.58854 1.59478 1.60131 1.60934 1.61855 1.62410 1.63702 1.64266 1.65586 1.66431 1.66988 1.68652 1.69590 1.70839 1.71840 1.71933 1.72167 1.72837 1.74220 1.74786 1.75482 1.76429 1.77283 1.77658 1.77968 1.79133 1.79418 1.79890 1.80526 1.82063 1.82228 1.83079 1.84365 1.84605 1.85161 1.86095 1.87208 1.88104 1.89045 1.91379 1.92419 1.92715 1.93123 1.93957 1.94071 1.95145 1.95567 1.96516 1.97388 1.98437 1.99477 1.99859 2.00861 2.01536 2.01915 2.02461 2.03347 2.05642 2.05841 2.06683 2.07355 2.08512 2.09243 2.10365 2.11318 2.12077 2.12667 2.16028 2.17263 2.17733 2.18075 2.18290 2.19267 2.20562 2.22399 2.24058 2.24750 2.26457 2.28735 2.29721 2.31097 2.32046 2.33410 2.35681 2.36616 2.37430 2.39784 2.40635 2.41372 2.41948 2.43103 2.44523 2.44951 2.45379 2.47437 2.49000 2.49958 2.52198 2.52655 2.54884 2.57838 2.59776 2.61543 2.62735 2.63995 2.65415 2.67232 2.68236 2.68773 2.69563 2.70034 2.70796 2.72086 2.72605 2.73673 2.74510 2.75108 2.75665 2.76272 2.76743 2.77167 2.78156 2.79579 2.79804 2.81201 2.81426 2.81974 2.82450 2.82614 2.83479 2.83771 2.84382 2.86175 2.86482 2.87016 2.87996 2.88375 2.88926 2.89663 2.90080 2.90897 2.92206 2.92573 2.93699 2.93854 2.94227 2.95721 2.96022 2.96567 2.98082 2.98349 2.99499 2.99921 3.01150 3.03489 3.04414 3.05131 3.07143 3.10988 3.11544 3.20179 3.21345 3.23817 3.25769 3.28794 3.29080 3.32220 3.34866 3.35466 3.35872 3.38443 3.38709 3.41404 3.42250 3.44791 3.48264 3.49995 3.50592 3.52523 3.56060 3.57743 3.57902 3.60444 3.61084 3.62171 3.64167 3.66329 3.67381 3.68877 3.71560 3.73164 3.74757 3.75486 3.76199 3.77005 3.77827 3.77940 3.78662 3.79676 3.82434 3.86931 3.87726 3.91031 3.91180 3.92275 3.92979 3.94298 3.95895 3.96434 3.99801 4.02246 4.02920 4.04285 4.10435 4.11548 4.16038 4.16077 4.16823 4.17195 4.19983 4.27616 4.28807 4.37766 4.41606 4.42980 4.48639 4.70454 4.85003 4.89251 4.90352 4.91379 4.92718 4.95357 5.08075 5.11466 5.14120 5.26748 5.27189 5.31080 5.35312 5.80032 5.82207 6.32075 6.35221 6.36760 6.38177 6.39622 6.41184 6.46880 6.71691 6.73578 23.50618 23.63039 23.69186 23.75953 23.80537 23.87420 23.91261 23.93717 23.94216 23.94562 23.95470 23.97010 23.99019 24.03993 24.08150 24.08711 24.10112 24.10845 24.16232 24.18387 35.54936 35.60814 35.61865 35.64313 50.05369 50.07337 66.75395 66.76763 66.81813 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 -0.132268 -0.099158 -0.140132 -0.383511 -0.404950 0.343560 0.107439 -0.159243 -0.157967 -0.156865 0.925906 -1.009304 -0.921695 -0.685350 1.454387 0.111558 0.395849 0.997493 -0.576661 -0.350113 -0.336124 -0.367320 -0.568518 -0.425372 -0.387610 -0.178171 -0.354210 0.950094 0.015791 0.224757 0.253690 0.201817 0.216586 0.169815 0.192232 0.162779 0.187259 0.164132 0.171908 0.197878 0.172724 0.176887 -0.00000 -12.2085 7.1365 3.6378 14.6018 -170.7810 -160.6415 -164.2871 -34.1863 1.9551 -8.8693 -5.5445 4.5950 0.9494 -34.1863 1.9551 -8.8693 -41.4073 111.8817 7.1312 -37.3640 86.2181 104.5337 18.0777 2.4493 -27.9746 1.8904 -13695.0142 -3046.9542 -1480.6981 -718.0636 -3.0665 -384.0830 -122.6083 -120.7851 -47.6161 -2567.0913 -2256.5026 -826.8200 -146.6831 38.3776 -23.6948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-11-06T00:00:00.000 0 Wavefunction Triflumezopyrim CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4296216 RMSD=2.962e-09 Dipole=-4.563699,-2.6933457,-2.2183422 Quadrupole=-7.4002795,9.0578571,-1.6575776,24.5168278,4.3511845,-4.0494669 PG=C01 [X(C20H13F3N4O2)] 0 6.2514291788 0.4463966442 0.9643693217 0 4.9000753682 1.4410420755 2.3430709906 0 4.7113240299 -0.6943673282 1.9932873375 0 -0.6406257867 1.880819328 -1.1083425311 0 1.3118016249 -2.3674137776 -0.4336000499 0 -1.9310276493 -0.0049599286 -1.0323111742 0 -0.982547898 -2.1106726706 -0.5987420538 0 -4.0518369493 1.7605461917 2.2393601915 0 -6.0349373343 1.6519976043 0.9243819344 0 -2.0921610755 -1.3361973263 -0.8066219201 0 0.4874892829 -0.1713358081 -0.7869795848 0 -3.107821337 0.8389590195 -1.3098374806 0 -0.6584170372 0.651165014 -0.9833573642 0 0.4008332594 -1.5551526481 -0.5986377913 0 1.8290625719 0.4629299396 -0.7742084895 0 -3.3589339764 -1.9568613732 -0.7713466672 0 -1.0951098468 -3.4580326551 -0.3795085061 0 -3.9107952804 1.186580342 -0.07979022 0 2.7439448317 0.1750695308 0.2463622661 0 -3.4636211684 -3.3094740114 -0.5488665022 0 2.2172883876 1.35397399 -1.7845634948 0 -2.3076995772 -4.0816965755 -0.3511973763 0 4.0072171536 0.7614690108 0.2444510542 0 3.4806333896 1.9405801983 -1.778146946 0 4.3869064866 1.6503368222 -0.7630181436 0 -3.3295207622 1.4256009327 1.1643614259 0 -5.2966112382 1.3137812857 -0.1383208173 0 4.9565703385 0.4830046237 1.3708344633 0 -5.3714379605 1.860171667 2.0637546448 0 -3.7329157951 0.350138558 -2.0574284092 0 -2.7204569953 1.7510443394 -1.7598261921 0 -4.2503513317 -1.3673771326 -0.9099135676 0 -0.1536451243 -3.9644741839 -0.2338288598 0 2.4687072439 -0.5091516994 1.0374993948 0 -4.4432795242 -3.7713111825 -0.5238515929 0 1.5249497252 1.5857303072 -2.5841200845 0 -2.3565508141 -5.1472703953 -0.1741974727 0 3.7617653357 2.6229249801 -2.5721911798 0 5.3717921297 2.1012261084 -0.7560232555 0 -2.2567873117 1.3428772602 1.3070158735 0 -5.8296907738 1.134977589 -1.0684143617 0 -5.9618533239 2.1337613695 2.9318793518 Gaussian 16 6-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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:6.2514,.4464,.9644;4.9001,1.441,2.3431;4.7113,-.6944,1.9933;-.6406,1.8808,-1.1083;1.3118,-2.3674,-.4336;-1.931,-.005,-1.0323;-.9825,-2.1107,-.5987;-4.0518,1.7605,2.2394;-6.0349,1.652,.9244;-2.0922,-1.3362,-.8066;.4875,-.1713,-.787;-3.1078,.839,-1.3098;-.6584,.6512,-.9834;.4008,-1.5552,-.5986;1.8291,.4629,-.7742;-3.3589,-1.9569,-.7713;-1.0951,-3.458,-.3795;-3.9108,1.1866,-.0798;2.7439,.1751,.2464;-3.4636,-3.3095,-.5489;2.2173,1.354,-1.7846;-2.3077,-4.0817,-.3512;4.0072,.7615,.2445;3.4806,1.9406,-1.7781;4.3869,1.6503,-.763;-3.3295,1.4256,1.1644;-5.2966,1.3138,-.1383;4.9566,.483,1.3708;-5.3714,1.8602,2.0638;-3.7329,.3501,-2.0574;-2.7205,1.751,-1.7598;-4.2504,-1.3674,-.9099;-.1536,-3.9645,-.2338;2.4687,-.5092,1.0375;-4.4433,-3.7713,-.5239;1.525,1.5857,-2.5841;-2.3566,-5.1473,-.1742;3.7618,2.6229,-2.5722;5.3718,2.1012,-.756;-2.2568,1.3429,1.307;-5.8297,1.135,-1.0684;-5.9619,2.1338,2.9319; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triflumezopyrim CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 2652.4661261731 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 -0.0457324473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171703 0.000000 2.175302 2.172084 0.000000 7.338537 6.542555 6.700378 0.000000 5.854209 5.923677 4.499513 4.723847 0.000000 8.434634 7.755520 7.331464 2.286281 4.056548 0.000000 7.830220 7.474905 6.414415 4.038392 2.314569 2.349813 0.000000 10.464697 8.958213 9.103853 4.780998 7.276908 4.280032 5.697517 0.000000 12.345439 11.028676 11.051250 5.769136 8.483770 4.839032 6.481067 2.381940 0.000000 8.713756 8.156286 7.385042 3.542201 3.576243 1.359813 1.369039 4.765308 5.241294 0.000000 6.055726 5.645166 5.083722 2.363738 2.372156 2.436615 2.440793 5.787606 6.985367 2.830527 0.000000 9.639590 8.822282 8.625587 2.685727 5.530071 1.474471 3.704426 3.786462 3.771044 2.452773 3.770986 0.000000 7.182029 6.525785 6.285300 1.236118 3.646342 1.432632 2.807265 4.809567 5.792073 2.456922 1.424139 2.478192 0.000000 6.377983 6.154187 5.102877 3.626340 1.231612 2.833504 1.490753 6.234931 7.350139 2.511219 1.399261 4.306766 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0.2792749 0.0869136 0.0774810 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= 1.28D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.94D-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 -1439.42962159539 -1439.42962159523 0.000000000157 -1439.42962160 2 1.433915961047e+03 -8.672759447169e+03 3.146992620744e+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 3.1606 392.28 0.2032 0.000 102 103 0.70349 -1439.31347102 2 Singlet-A 3.9463 314.18 0.0009 0.000 102 104 0.70515 3 Singlet-A 4.0119 309.04 0.0325 0.000 101 103 0.37390 102 105 0.58435 4 Singlet-A 4.2653 290.68 0.1276 0.000 101 103 0.53098 102 105 -0.36102 102 106 -0.16518 102 107 0.18507 5 Singlet-A 4.3384 285.78 0.0124 0.000 100 103 0.38254 101 103 -0.14484 102 107 0.53410 102 108 0.14602 6 Singlet-A 4.3554 284.66 0.0060 0.000 99 103 -0.20824 99 104 0.66674 7 Singlet-A 4.3800 283.07 0.0277 0.000 101 103 0.16791 102 106 0.67424 8 Singlet-A 4.4022 281.64 0.0025 0.000 95 103 -0.11922 96 103 0.16765 97 103 -0.22795 98 103 0.58830 100 103 -0.17878 102 107 0.12617 9 Singlet-A 4.4675 277.53 0.0308 0.000 97 103 -0.13135 98 103 0.20256 100 103 0.53587 102 107 -0.35234 10 Singlet-A 4.4871 276.31 0.0014 0.000 99 103 0.65623 99 104 0.20614 99 106 0.14310 PT19092.300S Mon Nov 6 11:19:42 2023 -24.71813 -24.71690 -24.71297 -19.10562 -19.10184 -14.42499 -14.39447 -14.33216 -14.33167 -10.43275 -10.30930 -10.29476 -10.29332 -10.24738 -10.24725 -10.23261 -10.23193 -10.23162 -10.22049 -10.21243 -10.20992 -10.20436 -10.20284 -10.19759 -10.18761 -10.18753 -10.18512 -10.18188 -10.18108 -1.32030 -1.23493 -1.22925 -1.07880 -1.05566 -1.02233 -1.00133 -0.96664 -0.90320 -0.88045 -0.85994 -0.83315 -0.81373 -0.80007 -0.78392 -0.75541 -0.73152 -0.71009 -0.68824 -0.68058 -0.67213 -0.65994 -0.64661 -0.63512 -0.62460 -0.59939 -0.59590 -0.58302 -0.57779 -0.55183 -0.54550 -0.54202 -0.53376 -0.50841 -0.50510 -0.50384 -0.49234 -0.48533 -0.48160 -0.47920 -0.46891 -0.46639 -0.46108 -0.45715 -0.44527 -0.44126 -0.44031 -0.43741 -0.43035 -0.42609 -0.42388 -0.41978 -0.41807 -0.41516 -0.41135 -0.40902 -0.40138 -0.39219 -0.37909 -0.36400 -0.35888 -0.34835 -0.33166 -0.33003 -0.31816 -0.30143 -0.29048 -0.28254 -0.27550 -0.27019 -0.26806 -0.26263 -0.22230 -0.08634 -0.05902 -0.04818 -0.04383 -0.03466 -0.02367 -0.01156 -0.00149 0.01083 0.01491 0.01905 0.02332 0.03026 0.03137 0.03590 0.04168 0.04520 0.04702 0.04893 0.05204 0.05638 0.05895 0.06258 0.06579 0.06757 0.07114 0.07528 0.07762 0.08355 0.08678 0.08783 0.09218 0.09971 0.10196 0.10339 0.10633 0.10732 0.10959 0.11279 0.11576 0.12033 0.12131 0.12521 0.12876 0.13317 0.13447 0.13774 0.13863 0.14235 0.14355 0.14726 0.14858 0.14980 0.15395 0.15824 0.16266 0.16350 0.16461 0.16589 0.16946 0.17189 0.17676 0.17754 0.18031 0.18241 0.18417 0.18877 0.19070 0.19237 0.19473 0.19751 0.20014 0.20176 0.20440 0.20758 0.20879 0.21338 0.21548 0.21763 0.22064 0.22183 0.22322 0.22645 0.22796 0.22981 0.23147 0.23440 0.23677 0.23972 0.24024 0.24105 0.24403 0.24769 0.25337 0.25396 0.25578 0.25892 0.26171 0.26390 0.26650 0.26671 0.26744 0.27068 0.27209 0.27815 0.27857 0.28115 0.28429 0.28565 0.28988 0.29188 0.29598 0.30021 0.30240 0.30689 0.30758 0.30985 0.31314 0.31708 0.31912 0.32722 0.32899 0.33283 0.33527 0.33727 0.33987 0.34280 0.34621 0.34707 0.35071 0.35619 0.35805 0.35954 0.36236 0.36832 0.37438 0.37583 0.37776 0.38220 0.38722 0.39059 0.39439 0.39608 0.40115 0.40149 0.40857 0.41482 0.41766 0.42424 0.42710 0.43107 0.44021 0.45025 0.45555 0.46103 0.47066 0.47625 0.47995 0.49087 0.49501 0.49915 0.50591 0.51074 0.51360 0.52202 0.52867 0.53284 0.53838 0.54022 0.54739 0.55118 0.56294 0.56774 0.57116 0.57696 0.58242 0.58589 0.59441 0.59934 0.60176 0.60879 0.61262 0.62193 0.62652 0.62826 0.63132 0.63784 0.63849 0.64747 0.64869 0.65215 0.65863 0.65991 0.66334 0.67010 0.67587 0.68429 0.69355 0.69567 0.70164 0.70245 0.71126 0.71226 0.71488 0.71816 0.71878 0.72306 0.72707 0.73377 0.74144 0.74388 0.74772 0.75265 0.75765 0.76369 0.76601 0.76995 0.77660 0.78086 0.78465 0.79160 0.79762 0.80145 0.81094 0.81902 0.82169 0.83046 0.83966 0.84975 0.85282 0.85618 0.86571 0.86743 0.87693 0.88153 0.88423 0.89164 0.89833 0.90218 0.90884 0.92024 0.92918 0.93022 0.93961 0.94589 0.94715 0.94977 0.95269 0.95975 0.96719 0.96907 0.97687 0.99262 0.99471 0.99963 1.00996 1.01956 1.02461 1.03622 1.04087 1.04985 1.05100 1.06050 1.06427 1.06578 1.07675 1.08082 1.08535 1.08850 1.09745 1.10545 1.10693 1.11281 1.12612 1.13416 1.14602 1.15053 1.15607 1.16592 1.16976 1.17596 1.18194 1.20666 1.21265 1.22983 1.23049 1.25483 1.25805 1.27181 1.28005 1.28519 1.30395 1.31654 1.32733 1.33719 1.35272 1.35690 1.36419 1.38035 1.38470 1.39274 1.39430 1.40546 1.40926 1.42412 1.42740 1.43882 1.45138 1.46203 1.46586 1.47181 1.48403 1.48703 1.49378 1.49561 1.49736 1.50892 1.51680 1.52118 1.52892 1.53369 1.53659 1.54030 1.54879 1.55229 1.55836 1.56338 1.57257 1.57806 1.57895 1.58854 1.59478 1.60131 1.60934 1.61855 1.62410 1.63702 1.64266 1.65586 1.66431 1.66988 1.68652 1.69590 1.70839 1.71840 1.71933 1.72167 1.72837 1.74220 1.74786 1.75482 1.76429 1.77283 1.77658 1.77968 1.79133 1.79418 1.79890 1.80526 1.82063 1.82228 1.83079 1.84365 1.84605 1.85161 1.86095 1.87208 1.88104 1.89045 1.91379 1.92419 1.92715 1.93123 1.93957 1.94071 1.95145 1.95567 1.96516 1.97388 1.98437 1.99477 1.99859 2.00861 2.01536 2.01915 2.02461 2.03347 2.05642 2.05841 2.06683 2.07355 2.08512 2.09243 2.10365 2.11318 2.12077 2.12667 2.16028 2.17263 2.17733 2.18075 2.18290 2.19267 2.20562 2.22399 2.24058 2.24750 2.26457 2.28735 2.29721 2.31097 2.32046 2.33410 2.35681 2.36616 2.37430 2.39784 2.40635 2.41372 2.41948 2.43103 2.44523 2.44951 2.45379 2.47437 2.49000 2.49958 2.52198 2.52655 2.54884 2.57838 2.59776 2.61543 2.62735 2.63995 2.65415 2.67232 2.68236 2.68773 2.69563 2.70034 2.70796 2.72086 2.72605 2.73673 2.74510 2.75108 2.75665 2.76272 2.76743 2.77167 2.78156 2.79579 2.79804 2.81201 2.81426 2.81974 2.82450 2.82614 2.83479 2.83771 2.84382 2.86175 2.86482 2.87016 2.87996 2.88375 2.88926 2.89663 2.90080 2.90897 2.92206 2.92573 2.93699 2.93854 2.94227 2.95721 2.96022 2.96567 2.98082 2.98349 2.99499 2.99921 3.01150 3.03489 3.04414 3.05131 3.07143 3.10988 3.11544 3.20179 3.21345 3.23817 3.25769 3.28794 3.29080 3.32220 3.34866 3.35466 3.35872 3.38443 3.38709 3.41404 3.42250 3.44791 3.48264 3.49995 3.50592 3.52523 3.56060 3.57743 3.57902 3.60444 3.61084 3.62171 3.64167 3.66329 3.67381 3.68877 3.71560 3.73164 3.74757 3.75486 3.76199 3.77005 3.77827 3.77940 3.78662 3.79676 3.82434 3.86931 3.87726 3.91031 3.91180 3.92275 3.92979 3.94298 3.95895 3.96434 3.99801 4.02246 4.02920 4.04285 4.10435 4.11548 4.16038 4.16077 4.16823 4.17195 4.19983 4.27616 4.28807 4.37766 4.41606 4.42980 4.48639 4.70454 4.85003 4.89251 4.90352 4.91379 4.92718 4.95357 5.08075 5.11466 5.14120 5.26748 5.27189 5.31080 5.35312 5.80032 5.82207 6.32075 6.35221 6.36760 6.38177 6.39622 6.41184 6.46880 6.71691 6.73578 23.50618 23.63039 23.69186 23.75953 23.80537 23.87420 23.91261 23.93717 23.94216 23.94562 23.95470 23.97010 23.99019 24.03993 24.08150 24.08711 24.10112 24.10845 24.16232 24.18387 35.54936 35.60814 35.61865 35.64313 50.05369 50.07337 66.75395 66.76763 66.81813 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 -0.132268 -0.099158 -0.140132 -0.383511 -0.404950 0.343560 0.107439 -0.159243 -0.157967 -0.156865 0.925906 -1.009304 -0.921695 -0.685350 1.454387 0.111558 0.395849 0.997493 -0.576661 -0.350113 -0.336124 -0.367320 -0.568518 -0.425372 -0.387610 -0.178171 -0.354210 0.950094 0.015791 0.224757 0.253690 0.201817 0.216586 0.169815 0.192232 0.162779 0.187259 0.164132 0.171908 0.197878 0.172724 0.176887 -0.00000 -12.2085 7.1365 3.6378 14.6018 -170.7810 -160.6415 -164.2871 -34.1863 1.9551 -8.8693 -5.5445 4.5950 0.9494 -34.1863 1.9551 -8.8693 -41.4073 111.8817 7.1312 -37.3640 86.2181 104.5337 18.0777 2.4493 -27.9746 1.8904 -13695.0142 -3046.9542 -1480.6981 -718.0636 -3.0665 -384.0830 -122.6083 -120.7851 -47.6161 -2567.0913 -2256.5026 -826.8200 -146.6831 38.3776 -23.6948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-11-06T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4296216 RMSD=2.890e-09 PG=C01 [X(C20H13F3N4O2)] 0 6.2514291788 0.4463966442 0.9643693217 0 4.9000753682 1.4410420755 2.3430709906 0 4.7113240299 -0.6943673282 1.9932873375 0 -0.6406257867 1.880819328 -1.1083425311 0 1.3118016249 -2.3674137776 -0.4336000499 0 -1.9310276493 -0.0049599286 -1.0323111742 0 -0.982547898 -2.1106726706 -0.5987420538 0 -4.0518369493 1.7605461917 2.2393601915 0 -6.0349373343 1.6519976043 0.9243819344 0 -2.0921610755 -1.3361973263 -0.8066219201 0 0.4874892829 -0.1713358081 -0.7869795848 0 -3.107821337 0.8389590195 -1.3098374806 0 -0.6584170372 0.651165014 -0.9833573642 0 0.4008332594 -1.5551526481 -0.5986377913 0 1.8290625719 0.4629299396 -0.7742084895 0 -3.3589339764 -1.9568613732 -0.7713466672 0 -1.0951098468 -3.4580326551 -0.3795085061 0 -3.9107952804 1.186580342 -0.07979022 0 2.7439448317 0.1750695308 0.2463622661 0 -3.4636211684 -3.3094740114 -0.5488665022 0 2.2172883876 1.35397399 -1.7845634948 0 -2.3076995772 -4.0816965755 -0.3511973763 0 4.0072171536 0.7614690108 0.2444510542 0 3.4806333896 1.9405801983 -1.778146946 0 4.3869064866 1.6503368222 -0.7630181436 0 -3.3295207622 1.4256009327 1.1643614259 0 -5.2966112382 1.3137812857 -0.1383208173 0 4.9565703385 0.4830046237 1.3708344633 0 -5.3714379605 1.860171667 2.0637546448 0 -3.7329157951 0.350138558 -2.0574284092 0 -2.7204569953 1.7510443394 -1.7598261921 0 -4.2503513317 -1.3673771326 -0.9099135676 0 -0.1536451243 -3.9644741839 -0.2338288598 0 2.4687072439 -0.5091516994 1.0374993948 0 -4.4432795242 -3.7713111825 -0.5238515929 0 1.5249497252 1.5857303072 -2.5841200845 0 -2.3565508141 -5.1472703953 -0.1741974727 0 3.7617653357 2.6229249801 -2.5721911798 0 5.3717921297 2.1012261084 -0.7560232555 0 -2.2567873117 1.3428772602 1.3070158735 0 -5.8296907738 1.134977589 -1.0684143617 0 -5.9618533239 2.1337613695 2.9318793518 Gaussian 16 6-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triflumezopyrim CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 2652.4661261731 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 -0.0457324473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171703 0.000000 2.175302 2.172084 0.000000 7.338537 6.542555 6.700378 0.000000 5.854209 5.923677 4.499513 4.723847 0.000000 8.434634 7.755520 7.331464 2.286281 4.056548 0.000000 7.830220 7.474905 6.414415 4.038392 2.314569 2.349813 0.000000 10.464697 8.958213 9.103853 4.780998 7.276908 4.280032 5.697517 0.000000 12.345439 11.028676 11.051250 5.769136 8.483770 4.839032 6.481067 2.381940 0.000000 8.713756 8.156286 7.385042 3.542201 3.576243 1.359813 1.369039 4.765308 5.241294 0.000000 6.055726 5.645166 5.083722 2.363738 2.372156 2.436615 2.440793 5.787606 6.985367 2.830527 0.000000 9.639590 8.822282 8.625587 2.685727 5.530071 1.474471 3.704426 3.786462 3.771044 2.452773 3.770986 0.000000 7.182029 6.525785 6.285300 1.236118 3.646342 1.432632 2.807265 4.809567 5.792073 2.456922 1.424139 2.478192 0.000000 6.377983 6.154187 5.102877 3.626340 1.231612 2.833504 1.490753 6.234931 7.350139 2.511219 1.399261 4.306766 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0.2792749 0.0869136 0.0774810 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= 1.12D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 8.04D-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= 1344 1344 1344 1344 1344 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43356047428 -1439.48036727002 -0.046806795739 -1439.52744229022 -0.047075020199 -1439.52801585811 -0.000573567892 -1439.52808975394 -0.000073895828 -1439.52809634866 -0.000006594716 -1439.52809761846 -0.000001269804 -1439.52809764800 -0.000000029538 -1439.52809766094 -0.000000012945 -1439.52809766132 -0.000000000382 -1439.52809766127 0.000000000058 -1439.52809766162 -0.000000000351 -1439.52809766 12 1.433408106853e+03 -8.672970341450e+03 3.147612893153e+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. PT19375.700S Mon Nov 6 12:00:11 2023 -24.71594 -24.71474 -24.71099 -19.10401 -19.10029 -14.42257 -14.39220 -14.33053 -14.33004 -10.42770 -10.30617 -10.29138 -10.28980 -10.24490 -10.24484 -10.23036 -10.22964 -10.22900 -10.21847 -10.21020 -10.20759 -10.20219 -10.20024 -10.19565 -10.18548 -10.18541 -10.18289 -10.17999 -10.17924 -1.31427 -1.23024 -1.22482 -1.07469 -1.05148 -1.01828 -0.99757 -0.96312 -0.89998 -0.87780 -0.85713 -0.83034 -0.81099 -0.79714 -0.78123 -0.75283 -0.72877 -0.70706 -0.68566 -0.67780 -0.66984 -0.65690 -0.64388 -0.63202 -0.62193 -0.59581 -0.59261 -0.58037 -0.57515 -0.54927 -0.54371 -0.53950 -0.53129 -0.50673 -0.50318 -0.50189 -0.49009 -0.48308 -0.47943 -0.47705 -0.46694 -0.46447 -0.45912 -0.45543 -0.44375 -0.43974 -0.43856 -0.43559 -0.42860 -0.42426 -0.42204 -0.41845 -0.41639 -0.41331 -0.40943 -0.40699 -0.40011 -0.39015 -0.37830 -0.36191 -0.35696 -0.34739 -0.33057 -0.32898 -0.31727 -0.29998 -0.28913 -0.28142 -0.27439 -0.26933 -0.26715 -0.26156 -0.22157 -0.08564 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0.73655 0.74067 0.74350 0.74903 0.75209 0.75443 0.75762 0.76095 0.76300 0.76678 0.76798 0.77268 0.77635 0.78180 0.79202 0.79516 0.79794 0.79971 0.80483 0.80641 0.81083 0.81816 0.82409 0.83093 0.83213 0.84178 0.84408 0.84486 0.85307 0.85518 0.86340 0.86449 0.86727 0.87710 0.87874 0.88462 0.89099 0.89649 0.90026 0.90214 0.91296 0.91689 0.92312 0.92561 0.92891 0.93504 0.93976 0.94451 0.95467 0.95867 0.96395 0.96876 0.97238 0.97950 0.98682 0.99611 0.99985 1.00131 1.00332 1.00793 1.01492 1.01960 1.03018 1.03161 1.03723 1.04297 1.04758 1.05493 1.06039 1.06491 1.06917 1.07640 1.07819 1.08645 1.08931 1.09496 1.09853 1.10450 1.11276 1.11929 1.12383 1.12766 1.13129 1.13455 1.13829 1.14088 1.14655 1.14777 1.15384 1.15707 1.16192 1.16702 1.16813 1.17757 1.18076 1.18408 1.18935 1.19166 1.19515 1.19844 1.20629 1.20856 1.20987 1.21783 1.22012 1.22684 1.22890 1.23376 1.23506 1.23656 1.24019 1.24426 1.24674 1.24914 1.25361 1.25957 1.26141 1.26382 1.27035 1.27328 1.27732 1.27863 1.28119 1.28477 1.29155 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1.94994 1.95939 1.96271 1.96797 1.97906 1.98360 1.99078 1.99892 2.00664 2.01135 2.02594 2.02860 2.03507 2.04650 2.05136 2.05786 2.06423 2.07732 2.08281 2.09177 2.09645 2.09920 2.11395 2.11586 2.12337 2.13793 2.14777 2.15107 2.15520 2.15860 2.16555 2.17587 2.18281 2.19422 2.20396 2.21782 2.22508 2.23091 2.23601 2.24481 2.25022 2.26098 2.26978 2.29149 2.30662 2.31537 2.31967 2.33327 2.34174 2.34967 2.36456 2.37534 2.38472 2.39115 2.40105 2.40599 2.42224 2.43103 2.43739 2.46124 2.46651 2.47643 2.47934 2.48426 2.49291 2.50405 2.50878 2.52672 2.54519 2.55007 2.55358 2.55726 2.56505 2.57740 2.58397 2.60062 2.60469 2.62221 2.62897 2.63037 2.63810 2.65095 2.66886 2.67471 2.68745 2.69788 2.69972 2.71321 2.72250 2.73136 2.74349 2.75905 2.76120 2.77028 2.77918 2.78977 2.79256 2.79397 2.81102 2.81420 2.82406 2.82726 2.83318 2.83681 2.84305 2.85491 2.85558 2.86192 2.86528 2.87477 2.88249 2.88787 2.88921 2.89350 2.89536 2.90051 2.90951 2.91370 2.91820 2.92233 2.92677 2.93305 2.94019 2.94717 2.95226 2.95982 2.96543 2.97182 2.97298 2.98626 2.98845 2.99312 2.99815 3.00537 3.01357 3.02184 3.02446 3.03732 3.04930 3.05143 3.06006 3.06615 3.06684 3.08378 3.08788 3.09892 3.11021 3.11993 3.12852 3.13317 3.13704 3.14585 3.15110 3.15662 3.16547 3.17705 3.18114 3.18936 3.19481 3.21178 3.21559 3.21983 3.22752 3.23319 3.23606 3.24250 3.24893 3.26519 3.27113 3.27695 3.28392 3.29043 3.29792 3.30451 3.30664 3.31620 3.31963 3.32339 3.32770 3.32857 3.34075 3.34349 3.34992 3.36230 3.36639 3.37203 3.37881 3.38407 3.38777 3.39865 3.40673 3.41607 3.42822 3.43441 3.44191 3.44499 3.45239 3.46556 3.47242 3.47817 3.48718 3.48970 3.50736 3.51612 3.51879 3.52855 3.53068 3.53933 3.54772 3.55110 3.56505 3.57175 3.57436 3.57628 3.58936 3.59193 3.60071 3.60354 3.60968 3.62691 3.63164 3.63632 3.64873 3.66183 3.66659 3.67520 3.68197 3.68277 3.69511 3.69788 3.71116 3.71787 3.72351 3.73935 3.74200 3.75484 3.76033 3.76573 3.77836 3.78059 3.79619 3.80273 3.81634 3.81728 3.82901 3.84307 3.85855 3.86817 3.88891 3.90017 3.90895 3.91609 3.92937 3.93395 3.94470 3.95204 3.96139 3.97570 3.98538 3.99709 4.01054 4.01763 4.03016 4.04740 4.05728 4.06632 4.07045 4.08586 4.09365 4.10158 4.11602 4.12344 4.12506 4.15138 4.15899 4.16672 4.17119 4.17354 4.18471 4.19335 4.19456 4.20884 4.21253 4.22152 4.23333 4.24099 4.24994 4.25390 4.26219 4.27714 4.27811 4.29041 4.29866 4.30454 4.32443 4.32908 4.34019 4.35044 4.36137 4.36448 4.36723 4.38072 4.38838 4.39276 4.40301 4.40867 4.41672 4.42063 4.43173 4.43671 4.44341 4.44927 4.46076 4.46864 4.47986 4.49336 4.49975 4.50558 4.50708 4.51710 4.52737 4.53203 4.54828 4.56807 4.58062 4.58380 4.59823 4.60425 4.62898 4.63834 4.64156 4.65170 4.65661 4.66184 4.67382 4.67696 4.67743 4.68183 4.69060 4.70502 4.70624 4.71434 4.71905 4.72571 4.73611 4.74612 4.75858 4.76691 4.77014 4.77674 4.79255 4.79730 4.80630 4.81025 4.82192 4.83534 4.84246 4.85189 4.89260 4.90338 4.91338 4.91813 4.92337 4.92412 4.93173 4.95458 4.96328 4.98166 4.99123 5.01509 5.03692 5.04921 5.08556 5.11933 5.11999 5.13478 5.15366 5.15932 5.16876 5.18001 5.19055 5.19455 5.20802 5.23882 5.25760 5.27487 5.31207 5.32130 5.36917 5.38700 5.39919 5.41218 5.45577 5.47444 5.50214 5.50674 5.52795 5.54871 5.57854 5.61592 5.63900 5.64567 5.66530 5.67879 5.72570 5.76682 5.77750 5.80252 5.81725 5.85564 5.88828 5.89494 5.92201 5.93256 5.94134 5.94721 5.96579 5.97527 6.00662 6.03626 6.05494 6.08277 6.08764 6.18456 6.22229 6.25867 6.27937 6.30862 6.34145 6.40396 6.48237 6.48750 6.49405 6.52055 6.53107 6.53411 6.58117 6.59008 6.59250 6.59539 6.60341 6.61487 6.62602 6.63625 6.66916 6.67722 6.72574 6.73470 6.74046 6.75896 6.78036 6.83109 6.83837 6.84904 6.89854 6.89992 6.91928 6.93864 7.03370 7.04320 7.05877 7.07202 7.09702 7.10260 7.10377 7.11583 7.14547 7.16588 7.17053 7.18087 7.19221 7.20979 7.22151 7.24822 7.26169 7.27832 7.27994 7.28674 7.29303 7.30728 7.32517 7.33336 7.33762 7.34715 7.35143 7.35329 7.36079 7.36107 7.37729 7.37894 7.38221 7.40804 7.41512 7.43138 7.43691 7.44091 7.45565 7.46086 7.47152 7.47984 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24.88696 24.96677 25.01635 25.07307 25.17232 25.19159 25.19913 25.36621 25.41881 25.47068 25.54203 25.54762 25.75130 25.79461 36.13203 36.21649 36.27102 36.33992 50.45980 50.48431 66.96264 67.03572 67.05445 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 -0.513322 -0.470740 -0.534229 -0.864302 -0.900763 -0.511343 -0.991929 -0.986918 -0.967138 0.684380 0.767660 -0.379021 0.102589 0.362538 1.035395 0.083016 0.350723 0.624085 -0.774061 -0.035097 -0.318084 -0.257731 0.327968 -0.321822 -0.524516 0.279989 0.059698 1.640652 0.653764 0.201346 0.218989 0.202566 0.214647 0.149514 0.170419 0.153776 0.172507 0.153463 0.156640 0.230513 0.182223 0.171953 -0.00000 -12.0454 7.0432 3.5140 14.3891 -169.6833 -160.0312 -163.6900 -33.5839 1.7092 -8.4748 -5.2152 4.4370 0.7782 -33.5839 1.7092 -8.4748 -38.1654 109.4942 5.4810 -36.1721 84.9353 101.6054 18.1405 2.5332 -28.1848 2.0797 -13594.7371 -3044.9125 -1477.7008 -699.7858 -10.2807 -379.4897 -117.9342 -124.8238 -44.8262 -2554.3559 -2249.5228 -823.2205 -140.9845 35.2415 -22.0449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-11-06T00:00:00.000 0 Single Point TriflumezopyrimCONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.5280977 RMSD=3.800e-09 Dipole=-4.5034761,-2.664749,-2.1600672 Quadrupole=-7.1070945,8.7577026,-1.650608,24.060342,4.4257167,-3.7983597 PG=C01 [X(C20H13F3N4O2)] 0 6.2514291788 0.4463966442 0.9643693217 0 4.9000753682 1.4410420755 2.3430709906 0 4.7113240299 -0.6943673282 1.9932873375 0 -0.6406257867 1.880819328 -1.1083425311 0 1.3118016249 -2.3674137776 -0.4336000499 0 -1.9310276493 -0.0049599286 -1.0323111742 0 -0.982547898 -2.1106726706 -0.5987420538 0 -4.0518369493 1.7605461917 2.2393601915 0 -6.0349373343 1.6519976043 0.9243819344 0 -2.0921610755 -1.3361973263 -0.8066219201 0 0.4874892829 -0.1713358081 -0.7869795848 0 -3.107821337 0.8389590195 -1.3098374806 0 -0.6584170372 0.651165014 -0.9833573642 0 0.4008332594 -1.5551526481 -0.5986377913 0 1.8290625719 0.4629299396 -0.7742084895 0 -3.3589339764 -1.9568613732 -0.7713466672 0 -1.0951098468 -3.4580326551 -0.3795085061 0 -3.9107952804 1.186580342 -0.07979022 0 2.7439448317 0.1750695308 0.2463622661 0 -3.4636211684 -3.3094740114 -0.5488665022 0 2.2172883876 1.35397399 -1.7845634948 0 -2.3076995772 -4.0816965755 -0.3511973763 0 4.0072171536 0.7614690108 0.2444510542 0 3.4806333896 1.9405801983 -1.778146946 0 4.3869064866 1.6503368222 -0.7630181436 0 -3.3295207622 1.4256009327 1.1643614259 0 -5.2966112382 1.3137812857 -0.1383208173 0 4.9565703385 0.4830046237 1.3708344633 0 -5.3714379605 1.860171667 2.0637546448 0 -3.7329157951 0.350138558 -2.0574284092 0 -2.7204569953 1.7510443394 -1.7598261921 0 -4.2503513317 -1.3673771326 -0.9099135676 0 -0.1536451243 -3.9644741839 -0.2338288598 0 2.4687072439 -0.5091516994 1.0374993948 0 -4.4432795242 -3.7713111825 -0.5238515929 0 1.5249497252 1.5857303072 -2.5841200845 0 -2.3565508141 -5.1472703953 -0.1741974727 0 3.7617653357 2.6229249801 -2.5721911798 0 5.3717921297 2.1012261084 -0.7560232555 0 -2.2567873117 1.3428772602 1.3070158735 0 -5.8296907738 1.134977589 -1.0684143617 0 -5.9618533239 2.1337613695 2.9318793518